@MOLECULE FDBF04497 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0517 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0198 3 Cl -1.6890 -0.6280 0.0150 Cl 1 UNK -0.1257 4 H 0.9848 1.8965 0.0023 H 1 UNK 0.0241 5 H1 -0.5199 1.8712 0.8903 H 1 UNK 0.0241 6 H2 -0.5366 1.8801 -0.8569 H 1 UNK 0.0241 7 H3 0.5196 -0.3582 0.8689 H 1 UNK 0.0427 8 H4 0.5029 -0.3493 -0.8782 H 1 UNK 0.0427 @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 @MOLECULE FDBF04498 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9380 2.0950 -0.3930 C.3 1 UNK -0.0653 2 C1 -1.2250 0.6000 -0.5350 C.3 1 UNK -0.0562 3 C2 -0.8220 0.1330 -1.9350 C.3 1 UNK -0.0562 4 C3 -1.7110 0.8170 -2.9760 C.3 1 UNK -0.0653 5 H -1.2201 2.4209 0.5863 H 1 UNK 0.0230 6 H1 -1.4996 2.6371 -1.1248 H 1 UNK 0.0230 7 H2 0.1066 2.2733 -0.5411 H 1 UNK 0.0230 8 H3 -0.6634 0.0581 0.1970 H 1 UNK 0.0263 9 H4 -2.2697 0.4222 -0.3871 H 1 UNK 0.0263 10 H5 0.2010 0.3892 -2.1158 H 1 UNK 0.0263 11 H6 -0.9415 -0.9280 -2.0055 H 1 UNK 0.0263 12 H7 -1.5913 1.8779 -2.9054 H 1 UNK 0.0230 13 H8 -2.7340 0.5606 -2.7952 H 1 UNK 0.0230 14 H9 -1.4293 0.4907 -3.9553 H 1 UNK 0.0230 @BOND 1 4 3 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 @MOLECULE FDBF04499 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5490 -1.1060 5.4790 C.3 1 UNK 0.1565 2 O -1.3750 -1.3050 6.8830 O.3 1 UNK -0.3486 3 C1 -2.1960 -0.4650 7.6980 C.3 1 UNK 0.0589 4 C2 -1.8490 1.0020 7.4270 C.3 1 UNK -0.0266 5 C3 -2.0440 1.2980 5.9370 C.3 1 UNK -0.0461 6 C4 -1.1770 0.3350 5.1190 C.3 1 UNK -0.0017 7 C5 -1.9470 -0.7840 9.1730 C.3 1 UNK -0.0386 8 O1 -2.9140 -1.3470 5.1290 O.3 1 UNK -0.3670 9 H -0.9183 -1.7829 4.9415 H 1 UNK 0.0907 10 H1 -3.2261 -0.6378 7.4657 H 1 UNK 0.0594 11 H2 -2.4906 1.6342 8.0045 H 1 UNK 0.0290 12 H3 -0.8313 1.1874 7.7004 H 1 UNK 0.0290 13 H4 -3.0730 1.1637 5.6763 H 1 UNK 0.0268 14 H5 -1.7577 2.3077 5.7287 H 1 UNK 0.0268 15 H6 -1.3472 0.4986 4.0754 H 1 UNK 0.0314 16 H7 -0.1439 0.5056 5.3393 H 1 UNK 0.0314 17 H8 -0.9171 -0.6115 9.4063 H 1 UNK 0.0255 18 H9 -2.1886 -1.8091 9.3619 H 1 UNK 0.0255 19 H10 -2.5611 -0.1546 9.7826 H 1 UNK 0.0255 20 H11 -3.4859 -0.7334 5.6162 H 1 UNK 0.2125 @BOND 1 6 1 1 2 6 5 1 3 8 1 1 4 1 2 1 5 5 4 1 6 2 3 1 7 4 3 1 8 3 7 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 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 @MOLECULE FDBF04500 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5490 -1.1060 5.4790 C.3 1 UNK 0.0504 2 O -1.3750 -1.3050 6.8830 O.3 1 UNK -0.3767 3 C1 -2.1960 -0.4650 7.6980 C.3 1 UNK 0.0582 4 C2 -1.8490 1.0020 7.4270 C.3 1 UNK -0.0004 5 C3 -2.0440 1.2980 5.9370 C.3 1 UNK 0.0628 6 C4 -1.1770 0.3350 5.1190 C.3 1 UNK -0.0030 7 C5 -1.9470 -0.7840 9.1730 C.3 1 UNK -0.0386 8 O1 -1.6540 2.6440 5.6610 O.3 1 UNK -0.3796 9 C6 -2.3610 3.2420 4.5720 C.3 1 UNK 0.0368 10 H -0.9176 -1.7824 4.9417 H 1 UNK 0.0561 11 H1 -2.5703 -1.2874 5.2164 H 1 UNK 0.0561 12 H2 -3.2261 -0.6378 7.4657 H 1 UNK 0.0594 13 H3 -2.4906 1.6342 8.0045 H 1 UNK 0.0315 14 H4 -0.8313 1.1874 7.7004 H 1 UNK 0.0315 15 H5 -3.0735 1.1694 5.6751 H 1 UNK 0.0597 16 H6 -1.3472 0.4986 4.0754 H 1 UNK 0.0312 17 H7 -0.1439 0.5056 5.3393 H 1 UNK 0.0312 18 H8 -0.9171 -0.6115 9.4063 H 1 UNK 0.0255 19 H9 -2.1886 -1.8091 9.3619 H 1 UNK 0.0255 20 H10 -2.5611 -0.1546 9.7826 H 1 UNK 0.0255 21 H11 -2.0140 4.2440 4.4288 H 1 UNK 0.0524 22 H12 -3.4083 3.2551 4.7909 H 1 UNK 0.0524 23 H13 -2.1899 2.6745 3.6811 H 1 UNK 0.0524 @BOND 1 9 8 1 2 6 1 1 3 6 5 1 4 1 2 1 5 8 5 1 6 5 4 1 7 2 3 1 8 4 3 1 9 3 7 1 10 1 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 6 17 1 18 7 18 1 19 7 19 1 20 7 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF04501 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5490 -1.1060 5.4790 C.3 1 UNK 0.0482 2 O -1.3750 -1.3050 6.8830 O.3 1 UNK -0.3743 3 C1 -2.1960 -0.4650 7.6980 C.3 1 UNK 0.0817 4 C2 -1.8490 1.0020 7.4270 C.3 1 UNK 0.0811 5 C3 -2.0440 1.2980 5.9370 C.3 1 UNK -0.0224 6 C4 -1.1770 0.3350 5.1190 C.3 1 UNK -0.0270 7 C5 -1.9470 -0.7840 9.1730 C.3 1 UNK -0.0363 8 O1 -2.7070 1.8460 8.1980 O.3 1 UNK -0.3892 9 H -0.9176 -1.7824 4.9417 H 1 UNK 0.0560 10 H1 -2.5703 -1.2874 5.2164 H 1 UNK 0.0560 11 H2 -3.2261 -0.6378 7.4657 H 1 UNK 0.0619 12 H3 -0.8314 1.1876 7.7006 H 1 UNK 0.0619 13 H4 -3.0730 1.1637 5.6763 H 1 UNK 0.0292 14 H5 -1.7577 2.3077 5.7287 H 1 UNK 0.0292 15 H6 -1.3472 0.4986 4.0754 H 1 UNK 0.0288 16 H7 -0.1439 0.5056 5.3393 H 1 UNK 0.0288 17 H8 -0.9171 -0.6115 9.4063 H 1 UNK 0.0255 18 H9 -2.1886 -1.8091 9.3619 H 1 UNK 0.0255 19 H10 -2.5611 -0.1546 9.7826 H 1 UNK 0.0255 20 H11 -3.6304 1.6797 7.9519 H 1 UNK 0.2099 @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 3 7 1 9 1 9 1 10 1 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 @MOLECULE FDBF04502 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1310 3.1110 8.5310 C.3 1 UNK 0.1567 2 O -1.1210 2.9270 9.5250 O.3 1 UNK -0.3461 3 C1 -1.5920 2.3250 10.7320 C.3 1 UNK 0.0847 4 C2 -2.6590 3.2220 11.3660 C.3 1 UNK 0.0813 5 C3 -3.7950 3.4380 10.3620 C.3 1 UNK -0.0199 6 C4 -3.2190 4.0390 9.0760 C.3 1 UNK 0.0006 7 O1 -3.1730 2.5950 12.5420 O.3 1 UNK -0.3892 8 C5 -0.4250 2.1520 11.7060 C.3 1 UNK -0.0362 9 O2 -2.7070 1.8460 8.1980 O.3 1 UNK -0.3670 10 H -1.6958 3.5465 7.6559 H 1 UNK 0.0907 11 H1 -2.0158 1.3675 10.5116 H 1 UNK 0.0620 12 H2 -2.2270 4.1649 11.6288 H 1 UNK 0.0619 13 H3 -4.2618 2.5007 10.1418 H 1 UNK 0.0292 14 H4 -4.5219 4.1043 10.7775 H 1 UNK 0.0292 15 H5 -3.9976 4.1432 8.3495 H 1 UNK 0.0315 16 H6 -2.7998 5.0011 9.2848 H 1 UNK 0.0315 17 H7 -3.5655 1.7396 12.3071 H 1 UNK 0.2099 18 H8 -0.0003 3.1088 11.9273 H 1 UNK 0.0255 19 H9 0.3200 1.5251 11.2623 H 1 UNK 0.0255 20 H10 -0.7785 1.7011 12.6097 H 1 UNK 0.0255 21 H11 -3.1015 1.4514 8.9915 H 1 UNK 0.2125 @BOND 1 9 1 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 4 7 1 10 1 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 FDBF04503 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1310 3.1110 8.5310 C.3 1 UNK 0.0506 2 O -1.1210 2.9270 9.5250 O.3 1 UNK -0.3741 3 C1 -1.5920 2.3250 10.7320 C.3 1 UNK 0.0841 4 C2 -2.6590 3.2220 11.3660 C.3 1 UNK 0.1071 5 C3 -3.7950 3.4380 10.3620 C.3 1 UNK 0.0886 6 C4 -3.2190 4.0390 9.0760 C.3 1 UNK -0.0006 7 O1 -3.1730 2.5950 12.5420 O.3 1 UNK -0.3867 8 C5 -0.4250 2.1520 11.7060 C.3 1 UNK -0.0362 9 O2 -4.7620 4.3320 10.9170 O.3 1 UNK -0.3771 10 C6 -6.0940 4.1130 10.4490 C.3 1 UNK 0.0369 11 H -1.6955 3.5469 7.6562 H 1 UNK 0.0561 12 H1 -2.5620 2.1642 8.2805 H 1 UNK 0.0561 13 H2 -2.0158 1.3675 10.5116 H 1 UNK 0.0620 14 H3 -2.2270 4.1649 11.6288 H 1 UNK 0.0645 15 H4 -4.2658 2.5023 10.1438 H 1 UNK 0.0623 16 H5 -3.9976 4.1432 8.3495 H 1 UNK 0.0313 17 H6 -2.7998 5.0011 9.2848 H 1 UNK 0.0313 18 H7 -3.5655 1.7396 12.3071 H 1 UNK 0.2100 19 H8 -0.0003 3.1088 11.9273 H 1 UNK 0.0255 20 H9 0.3200 1.5251 11.2623 H 1 UNK 0.0255 21 H10 -0.7785 1.7011 12.6097 H 1 UNK 0.0255 22 H11 -6.7541 4.8185 10.9088 H 1 UNK 0.0524 23 H12 -6.4018 3.1197 10.7011 H 1 UNK 0.0524 24 H13 -6.1236 4.2367 9.3866 H 1 UNK 0.0524 @BOND 1 1 6 1 2 1 2 1 3 6 5 1 4 2 3 1 5 5 9 1 6 5 4 1 7 10 9 1 8 3 4 1 9 3 8 1 10 4 7 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 6 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF04504 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5490 -1.1060 5.4790 C.3 1 UNK 0.1588 2 O -1.3750 -1.3050 6.8830 O.3 1 UNK -0.3484 3 C1 -2.1960 -0.4650 7.6980 C.3 1 UNK 0.0612 4 C2 -1.8490 1.0020 7.4270 C.3 1 UNK -0.0002 5 C3 -2.0440 1.2980 5.9370 C.3 1 UNK 0.0653 6 C4 -1.1770 0.3350 5.1190 C.3 1 UNK 0.0246 7 C5 -1.9470 -0.7840 9.1730 C.3 1 UNK -0.0385 8 O1 -2.9140 -1.3470 5.1290 O.3 1 UNK -0.3669 9 O2 -1.6540 2.6440 5.6610 O.3 1 UNK -0.3795 10 C6 -2.3610 3.2420 4.5720 C.3 1 UNK 0.0368 11 H -0.9183 -1.7829 4.9415 H 1 UNK 0.0908 12 H1 -3.2261 -0.6378 7.4657 H 1 UNK 0.0595 13 H2 -2.4906 1.6342 8.0045 H 1 UNK 0.0315 14 H3 -0.8313 1.1874 7.7004 H 1 UNK 0.0315 15 H4 -3.0735 1.1694 5.6751 H 1 UNK 0.0598 16 H5 -1.3472 0.4986 4.0754 H 1 UNK 0.0339 17 H6 -0.1439 0.5056 5.3393 H 1 UNK 0.0339 18 H7 -0.9171 -0.6115 9.4063 H 1 UNK 0.0255 19 H8 -2.1886 -1.8091 9.3619 H 1 UNK 0.0255 20 H9 -2.5611 -0.1546 9.7826 H 1 UNK 0.0255 21 H10 -3.4859 -0.7334 5.6162 H 1 UNK 0.2125 22 H11 -2.0140 4.2440 4.4288 H 1 UNK 0.0524 23 H12 -3.4083 3.2551 4.7909 H 1 UNK 0.0524 24 H13 -2.1899 2.6745 3.6811 H 1 UNK 0.0524 @BOND 1 10 9 1 2 6 1 1 3 6 5 1 4 8 1 1 5 1 2 1 6 9 5 1 7 5 4 1 8 2 3 1 9 4 3 1 10 3 7 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 6 17 1 18 7 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 FDBF04505 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5490 -1.1060 5.4790 C.3 1 UNK 0.0480 2 O -1.3750 -1.3050 6.8830 O.3 1 UNK -0.3768 3 C1 -2.1960 -0.4650 7.6980 C.3 1 UNK 0.0559 4 C2 -1.8490 1.0020 7.4270 C.3 1 UNK -0.0268 5 C3 -2.0440 1.2980 5.9370 C.3 1 UNK -0.0486 6 C4 -1.1770 0.3350 5.1190 C.3 1 UNK -0.0294 7 C5 -1.9470 -0.7840 9.1730 C.3 1 UNK -0.0387 8 H -2.5705 -1.2870 5.2168 H 1 UNK 0.0560 9 H1 -0.9181 -1.7827 4.9415 H 1 UNK 0.0560 10 H2 -3.2261 -0.6378 7.4657 H 1 UNK 0.0593 11 H3 -0.8301 1.1848 7.6980 H 1 UNK 0.0290 12 H4 -2.4876 1.6357 8.0062 H 1 UNK 0.0290 13 H5 -1.7525 2.3066 5.7305 H 1 UNK 0.0267 14 H6 -3.0733 1.1691 5.6747 H 1 UNK 0.0267 15 H7 -1.3472 0.4986 4.0754 H 1 UNK 0.0287 16 H8 -0.1439 0.5056 5.3393 H 1 UNK 0.0287 17 H9 -0.9171 -0.6115 9.4063 H 1 UNK 0.0254 18 H10 -2.1886 -1.8091 9.3619 H 1 UNK 0.0254 19 H11 -2.5611 -0.1546 9.7826 H 1 UNK 0.0254 @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 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 FDBF04506 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1600 1.7540 -0.1330 C.3 1 UNK 0.0119 2 C1 -0.0480 0.2510 -0.1310 C.2 1 UNK 0.2074 3 N -0.0500 -0.3950 0.9870 N.am 1 UNK -0.3295 4 O 0.0550 -0.4200 -1.2970 O.2 1 UNK -0.2763 5 H -0.2321 2.1076 0.8743 H 1 UNK 0.0322 6 H1 -1.0340 2.0458 -0.6769 H 1 UNK 0.0322 7 H2 0.7066 2.1756 -0.5978 H 1 UNK 0.0322 8 H3 -0.1251 0.0942 1.8380 H 1 UNK 0.1449 9 H4 0.0236 -1.3767 0.9884 H 1 UNK 0.1449 @BOND 1 1 2 1 2 2 3 am 3 2 4 2 4 1 5 1 5 1 6 1 6 1 7 1 7 3 8 1 8 3 9 1 @MOLECULE FDBF04507 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 P -0.1750 0.4200 2.4040 P.3 1 UNK 0.1536 2 O 0.5360 1.7130 2.2950 O.3 1 UNK -0.3514 3 O1 -1.7280 0.6890 2.7340 O.3 1 UNK -0.3386 4 C -2.1730 1.2860 3.9540 C.3 1 UNK 0.0429 5 H 0.3874 -0.3306 3.4163 H 1 UNK 0.1185 6 H1 0.1406 2.2404 1.5834 H 1 UNK 0.2167 7 H2 -3.2403 1.3621 3.9453 H 1 UNK 0.0528 8 H3 -1.7466 2.2627 4.0495 H 1 UNK 0.0528 9 H4 -1.8653 0.6801 4.7805 H 1 UNK 0.0528 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 1 5 1 5 2 6 1 6 4 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF04508 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1030 -0.6720 -1.1770 N.2 1 UNK -0.0903 2 C 0.3430 -2.1170 -1.1810 C.3 1 UNK 0.1214 3 C1 0.0010 -0.7650 1.3020 C.3 1 UNK 0.0397 4 C2 -0.0070 -0.0040 0.0010 C.2 1 UNK 0.2913 5 N1 -0.1180 1.3000 0.0070 N.pl3 1 UNK -0.1381 6 C3 -0.2270 1.9660 1.1820 C.1 1 UNK 0.2796 7 N2 -0.3190 2.5250 2.1670 N.1 1 UNK -0.1467 8 H 0.4002 -2.4663 -2.1908 H 1 UNK 0.0754 9 H1 -0.4598 -2.6133 -0.6769 H 1 UNK 0.0754 10 H2 1.2639 -2.3270 -0.6783 H 1 UNK 0.0754 11 H3 0.0986 -1.8117 1.1024 H 1 UNK 0.0351 12 H4 -0.9146 -0.5856 1.8258 H 1 UNK 0.0351 13 H5 0.8248 -0.4379 1.9015 H 1 UNK 0.0351 14 H6 -0.1223 1.7973 -0.8426 H 1 UNK 0.3116 @BOND 1 2 1 1 2 1 4 2 3 4 5 1 4 4 3 1 5 5 6 1 6 6 7 3 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 @MOLECULE FDBF04509 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1030 -0.6720 -1.1770 N.4 1 UNK 0.2226 2 C 0.3430 -2.1170 -1.1810 C.3 1 UNK -0.0451 3 C1 -0.0200 0.0530 -2.4440 C.3 1 UNK -0.0451 4 H -0.7656 -0.5191 -0.6646 H 1 UNK 0.2008 5 H1 0.9589 -0.2930 -0.7719 H 1 UNK 0.2008 6 H2 -0.5075 -2.6187 -1.5931 H 1 UNK 0.0777 7 H3 0.5051 -2.4544 -0.1786 H 1 UNK 0.0777 8 H4 1.2068 -2.3334 -1.7742 H 1 UNK 0.0777 9 H5 -0.8998 -0.2737 -2.9579 H 1 UNK 0.0777 10 H6 0.8399 -0.1405 -3.0506 H 1 UNK 0.0777 11 H7 -0.0900 1.1027 -2.2489 H 1 UNK 0.0777 @BOND 1 3 1 1 2 2 1 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 FDBF04510 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3520 0.4280 -2.9430 C.ar 1 UNK -0.0323 2 C1 2.0530 -0.4270 -3.7700 C.ar 1 UNK 0.0321 3 N 3.2520 -0.1040 -4.2150 N.ar 1 UNK -0.2433 4 C2 3.8310 1.0340 -3.8840 C.ar 1 UNK 0.1292 5 C3 3.1910 1.9380 -3.0550 C.ar 1 UNK -0.0246 6 C4 1.9280 1.6350 -2.5730 C.ar 1 UNK -0.0546 7 Cl 5.4140 1.4020 -4.4950 Cl 1 UNK -0.0620 8 C5 -0.0200 0.0530 -2.4440 C.3 1 UNK -0.0383 9 H 1.6339 -1.3296 -4.0433 H 1 UNK 0.0833 10 H1 3.6487 2.8268 -2.7989 H 1 UNK 0.0648 11 H2 1.4275 2.2913 -1.9535 H 1 UNK 0.0622 12 H3 -0.2915 -0.9058 -2.8337 H 1 UNK 0.0278 13 H4 -0.7301 0.7843 -2.7694 H 1 UNK 0.0278 14 H5 -0.0124 0.0143 -1.3747 H 1 UNK 0.0278 @BOND 1 7 4 1 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 2 1 ar 6 5 6 ar 7 1 6 ar 8 1 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 FDBF04511 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1030 -0.6720 -1.1770 N.pl3 1 UNK -0.2292 2 C 0.3430 -2.1170 -1.1810 C.3 1 UNK 0.0690 3 C1 0.0010 -0.7650 1.3020 C.3 1 UNK 0.0401 4 C2 -0.0070 -0.0040 0.0010 C.2 1 UNK 0.2987 5 N1 -0.1180 1.3000 0.0070 N.2 1 UNK 0.0371 6 C3 -0.2270 1.9660 1.1820 C.1 1 UNK 0.3373 7 N2 -0.3190 2.5250 2.1670 N.1 1 UNK -0.1405 8 C4 -0.0200 0.0530 -2.4440 C.3 1 UNK 0.0690 9 H 0.4002 -2.4663 -2.1908 H 1 UNK 0.0689 10 H1 -0.4598 -2.6133 -0.6769 H 1 UNK 0.0689 11 H2 1.2639 -2.3270 -0.6783 H 1 UNK 0.0689 12 H3 0.0986 -1.8117 1.1024 H 1 UNK 0.0351 13 H4 -0.9146 -0.5856 1.8258 H 1 UNK 0.0351 14 H5 0.8248 -0.4379 1.9015 H 1 UNK 0.0351 15 H6 0.0932 -0.6312 -3.2589 H 1 UNK 0.0689 16 H7 0.7402 0.8039 -2.5005 H 1 UNK 0.0689 17 H8 -0.9832 0.5158 -2.4981 H 1 UNK 0.0689 @BOND 1 8 1 1 2 2 1 1 3 1 4 1 4 4 5 2 5 4 3 1 6 5 6 1 7 6 7 3 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 8 15 1 15 8 16 1 16 8 17 1 @MOLECULE FDBF04512 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1030 -0.6720 -1.1770 N.4 1 UNK 0.2281 2 C 0.3430 -2.1170 -1.1810 C.3 1 UNK -0.0445 3 C1 1.3520 0.4280 -2.9430 C.ar 1 UNK 0.0152 4 C2 2.0530 -0.4270 -3.7700 C.ar 1 UNK 0.0374 5 N1 3.2520 -0.1040 -4.2150 N.ar 1 UNK -0.2431 6 C3 3.8310 1.0340 -3.8840 C.ar 1 UNK 0.1292 7 C4 3.1910 1.9380 -3.0550 C.ar 1 UNK -0.0244 8 C5 1.9280 1.6350 -2.5730 C.ar 1 UNK -0.0492 9 Cl 5.4140 1.4020 -4.4950 Cl 1 UNK -0.0620 10 C6 -0.0200 0.0530 -2.4440 C.3 1 UNK -0.0065 11 H -0.7656 -0.5191 -0.6646 H 1 UNK 0.2014 12 H1 0.9589 -0.2930 -0.7719 H 1 UNK 0.2014 13 H2 -0.5075 -2.6187 -1.5931 H 1 UNK 0.0777 14 H3 0.5051 -2.4544 -0.1786 H 1 UNK 0.0777 15 H4 1.2068 -2.3334 -1.7742 H 1 UNK 0.0777 16 H5 1.6339 -1.3296 -4.0433 H 1 UNK 0.0835 17 H6 3.6487 2.8268 -2.7989 H 1 UNK 0.0648 18 H7 1.4275 2.2913 -1.9535 H 1 UNK 0.0623 19 H8 -0.5042 -0.5705 -3.1663 H 1 UNK 0.0867 20 H9 -0.5995 0.9397 -2.2930 H 1 UNK 0.0867 @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 10 1 9 10 1 1 10 2 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 10 19 1 20 10 20 1 @MOLECULE FDBF04513 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0010 -0.7650 1.3020 C.3 1 UNK -0.0285 2 C1 -0.0070 -0.0040 0.0010 C.2 1 UNK 0.0144 3 N -0.1180 1.3000 0.0070 N.2 1 UNK -0.1860 4 C2 -0.2270 1.9660 1.1820 C.1 1 UNK 0.2048 5 N1 -0.3190 2.5250 2.1670 N.1 1 UNK -0.1695 6 H 0.0986 -1.8117 1.1024 H 1 UNK 0.0287 7 H1 -0.9146 -0.5856 1.8258 H 1 UNK 0.0287 8 H2 0.8248 -0.4379 1.9015 H 1 UNK 0.0287 9 H3 0.0750 -0.5110 -0.8941 H 1 UNK 0.0788 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 3 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 @MOLECULE FDBF04514 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3520 0.4280 -2.9430 C.ar 1 UNK -0.0435 2 C1 2.0530 -0.4270 -3.7700 C.ar 1 UNK 0.0292 3 N 3.2520 -0.1040 -4.2150 N.ar 1 UNK -0.2435 4 C2 3.8310 1.0340 -3.8840 C.ar 1 UNK 0.1292 5 C3 3.1910 1.9380 -3.0550 C.ar 1 UNK -0.0248 6 C4 1.9280 1.6350 -2.5730 C.ar 1 UNK -0.0575 7 Cl 5.4140 1.4020 -4.4950 Cl 1 UNK -0.0620 8 H 0.4113 0.1726 -2.6042 H 1 UNK 0.0633 9 H1 1.6339 -1.3296 -4.0433 H 1 UNK 0.0830 10 H2 3.6487 2.8268 -2.7989 H 1 UNK 0.0648 11 H3 1.4275 2.2913 -1.9535 H 1 UNK 0.0619 @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 5 10 1 11 6 11 1 @MOLECULE FDBF04515 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5040 -8.9440 -1.2870 C.3 1 UNK -0.0306 2 C1 0.1270 -8.4260 -0.8660 C.3 1 UNK 0.0896 3 O 0.0760 -6.9860 -1.0460 O.3 1 UNK -0.4651 4 C2 -1.0970 -6.3820 -0.8020 C.2 1 UNK 0.3039 5 O1 -2.0740 -7.0440 -0.5400 O.2 1 UNK -0.2512 6 C3 -1.1970 -4.8800 -0.8540 C.3 1 UNK 0.0332 7 H 1.5417 -10.0051 -1.1544 H 1 UNK 0.0262 8 H1 2.2582 -8.4823 -0.6846 H 1 UNK 0.0262 9 H2 1.6749 -8.7069 -2.3163 H 1 UNK 0.0262 10 H3 -0.0439 -8.6631 0.1633 H 1 UNK 0.0694 11 H4 -0.6273 -8.8878 -1.4683 H 1 UNK 0.0694 12 H5 -0.2407 -4.4671 -1.0987 H 1 UNK 0.0342 13 H6 -1.5117 -4.5103 0.0995 H 1 UNK 0.0342 14 H7 -1.9096 -4.5956 -1.5998 H 1 UNK 0.0342 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 6 4 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 FDBF04516 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5040 -8.9440 -1.2870 C.3 1 UNK -0.0306 2 C1 0.1270 -8.4260 -0.8660 C.3 1 UNK 0.0894 3 O 0.0760 -6.9860 -1.0460 O.3 1 UNK -0.4671 4 C2 -1.0970 -6.3820 -0.8020 C.2 1 UNK 0.2942 5 O1 -2.0740 -7.0440 -0.5400 O.2 1 UNK -0.2546 6 H 1.5417 -10.0051 -1.1544 H 1 UNK 0.0262 7 H1 2.2582 -8.4823 -0.6846 H 1 UNK 0.0262 8 H2 1.6749 -8.7069 -2.3163 H 1 UNK 0.0262 9 H3 -0.0439 -8.6631 0.1633 H 1 UNK 0.0694 10 H4 -0.6273 -8.8878 -1.4683 H 1 UNK 0.0694 11 H5 -1.1651 -5.3529 -0.8380 H 1 UNK 0.1511 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 4 11 1 @MOLECULE FDBF04519 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5000 1.0720 0.4160 C.3 1 UNK -0.0091 2 C1 -0.2480 -0.3950 0.1790 C.2 1 UNK 0.1172 3 O -0.1560 -1.1540 1.1200 O.2 1 UNK -0.3013 4 H -0.5507 1.5815 -0.5235 H 1 UNK 0.0303 5 H1 0.2972 1.4809 1.0010 H 1 UNK 0.0303 6 H2 -1.4254 1.1950 0.9388 H 1 UNK 0.0303 7 H3 -0.1538 -0.7534 -0.7842 H 1 UNK 0.1023 @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 @MOLECULE FDBF04521 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4870 0.3790 -8.8700 C.3 1 UNK 0.3800 2 F -1.4880 1.3440 -9.0260 F 1 UNK -0.1738 3 F1 0.7360 0.9000 -9.3070 F 1 UNK -0.1738 4 F2 -0.8090 -0.7530 -9.6260 F 1 UNK -0.1738 5 H -0.4103 0.1084 -7.8376 H 1 UNK 0.1412 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF04522 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7990 0.6020 -2.4090 C.2 1 UNK -0.0919 2 C1 0.1190 0.4040 -3.5360 C.2 1 UNK 0.0154 3 C2 -0.7580 -0.7670 -3.6690 C.2 1 UNK 0.3311 4 O -0.9670 -1.4820 -2.7080 O.2 1 UNK -0.2457 5 O1 -1.3310 -1.0490 -4.8560 O.3 1 UNK -0.4649 6 C3 -2.1850 -2.2210 -4.9140 C.3 1 UNK 0.0820 7 H 1.4150 1.4247 -2.3158 H 1 UNK 0.0537 8 H1 0.7102 -0.0672 -1.6284 H 1 UNK 0.0537 9 H2 0.2079 1.0733 -4.3165 H 1 UNK 0.0683 10 H3 -2.5735 -2.3305 -5.9049 H 1 UNK 0.0661 11 H4 -2.9948 -2.1068 -4.2240 H 1 UNK 0.0661 12 H5 -1.6163 -3.0898 -4.6559 H 1 UNK 0.0661 @BOND 1 6 5 1 2 5 3 1 3 3 2 1 4 3 4 2 5 2 1 2 6 1 7 1 7 1 8 1 8 2 9 1 9 6 10 1 10 6 11 1 11 6 12 1 @MOLECULE FDBF04523 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2750 -2.0070 -5.9650 C.3 1 UNK 0.3875 2 F -2.6830 -1.7990 -7.2160 F 1 UNK -0.1711 3 F1 -4.0990 -3.1360 -6.0210 F 1 UNK -0.1711 4 F2 -4.0410 -0.8880 -5.6210 F 1 UNK -0.1711 5 C1 -2.1850 -2.2210 -4.9140 C.3 1 UNK 0.0310 6 H -1.5991 -3.0768 -5.1770 H 1 UNK 0.0316 7 H1 -2.6379 -2.3790 -3.9575 H 1 UNK 0.0316 8 H2 -1.5554 -1.3569 -4.8721 H 1 UNK 0.0316 @BOND 1 2 1 1 2 3 1 1 3 1 4 1 4 1 5 1 5 5 6 1 6 5 7 1 7 5 8 1 @MOLECULE FDBF04524 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0630 2.5710 0.8240 C.3 1 UNK 0.0598 2 C1 5.0740 2.6500 -0.2420 C.1 1 UNK 0.0672 3 N 5.8550 2.7100 -1.0650 N.1 1 UNK -0.1962 4 C2 4.7280 2.7670 2.1630 C.ar 1 UNK -0.0336 5 C3 4.6710 3.9970 2.7880 C.ar 1 UNK -0.0576 6 C4 5.2790 4.1750 4.0220 C.ar 1 UNK -0.0615 7 C5 5.9520 3.1190 4.6210 C.ar 1 UNK -0.0617 8 C6 6.0100 1.8920 3.9880 C.ar 1 UNK -0.0615 9 C7 5.3990 1.7160 2.7610 C.ar 1 UNK -0.0576 10 H 3.5909 1.6112 0.7974 H 1 UNK 0.0467 11 H1 3.3280 3.3343 0.6757 H 1 UNK 0.0467 12 H2 4.1766 4.7829 2.3375 H 1 UNK 0.0621 13 H3 5.2311 5.0914 4.4942 H 1 UNK 0.0618 14 H4 6.4082 3.2500 5.5374 H 1 UNK 0.0618 15 H5 6.5102 1.1061 4.4321 H 1 UNK 0.0618 16 H6 5.4435 0.7987 2.2902 H 1 UNK 0.0621 @BOND 1 3 2 3 2 2 1 1 3 1 4 1 4 4 9 ar 5 4 5 ar 6 9 8 ar 7 5 6 ar 8 8 7 ar 9 6 7 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 FDBF04525 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.2210 5.3830 4.6420 O.3 1 UNK -0.5068 2 C 4.7280 2.7670 2.1630 C.ar 1 UNK -0.0583 3 C1 4.6710 3.9970 2.7880 C.ar 1 UNK -0.0202 4 C2 5.2790 4.1750 4.0220 C.ar 1 UNK 0.1169 5 C3 5.9520 3.1190 4.6210 C.ar 1 UNK -0.0202 6 C4 6.0100 1.8920 3.9880 C.ar 1 UNK -0.0583 7 C5 5.3990 1.7160 2.7610 C.ar 1 UNK -0.0615 8 H 4.7667 6.0958 4.2376 H 1 UNK 0.2921 9 H1 4.2693 2.6319 1.2485 H 1 UNK 0.0619 10 H2 4.1766 4.7829 2.3375 H 1 UNK 0.0654 11 H3 6.4082 3.2500 5.5374 H 1 UNK 0.0654 12 H4 6.5102 1.1061 4.4321 H 1 UNK 0.0619 13 H5 5.4435 0.7987 2.2902 H 1 UNK 0.0618 @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 1 8 1 9 2 9 1 10 3 10 1 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF04526 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2750 -2.0070 -5.9650 C.3 1 UNK 0.3983 2 F -2.6830 -1.7990 -7.2160 F 1 UNK -0.1704 3 F1 -4.0990 -3.1360 -6.0210 F 1 UNK -0.1704 4 F2 -4.0410 -0.8880 -5.6210 F 1 UNK -0.1704 5 C1 -2.1850 -2.2210 -4.9140 C.3 1 UNK 0.1377 6 C2 -1.3470 -3.4450 -5.2900 C.3 1 UNK 0.3983 7 F3 -0.3510 -3.6420 -4.3280 F 1 UNK -0.1704 8 F4 -2.1710 -4.5750 -5.3460 F 1 UNK -0.1704 9 F5 -0.7550 -3.2380 -6.5400 F 1 UNK -0.1704 10 H -2.6379 -2.3790 -3.9575 H 1 UNK 0.0441 11 H1 -1.5553 -1.3569 -4.8722 H 1 UNK 0.0441 @BOND 1 2 1 1 2 9 6 1 3 3 1 1 4 1 4 1 5 1 5 1 6 8 6 1 7 6 5 1 8 6 7 1 9 5 10 1 10 5 11 1 @MOLECULE FDBF04527 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0630 2.5710 0.8240 C.3 1 UNK 0.0599 2 C1 5.0740 2.6500 -0.2420 C.1 1 UNK 0.0672 3 N 5.8550 2.7100 -1.0650 N.1 1 UNK -0.1962 4 O 5.2210 5.3830 4.6420 O.3 1 UNK -0.5068 5 C2 4.7280 2.7670 2.1630 C.ar 1 UNK -0.0302 6 C3 4.6710 3.9970 2.7880 C.ar 1 UNK -0.0160 7 C4 5.2790 4.1750 4.0220 C.ar 1 UNK 0.1171 8 C5 5.9520 3.1190 4.6210 C.ar 1 UNK -0.0202 9 C6 6.0100 1.8920 3.9880 C.ar 1 UNK -0.0580 10 C7 5.3990 1.7160 2.7610 C.ar 1 UNK -0.0574 11 H 3.5909 1.6112 0.7974 H 1 UNK 0.0467 12 H1 3.3280 3.3343 0.6757 H 1 UNK 0.0467 13 H2 4.7667 6.0958 4.2376 H 1 UNK 0.2921 14 H3 4.1766 4.7829 2.3375 H 1 UNK 0.0657 15 H4 6.4082 3.2500 5.5374 H 1 UNK 0.0654 16 H5 6.5102 1.1061 4.4321 H 1 UNK 0.0619 17 H6 5.4435 0.7987 2.2902 H 1 UNK 0.0621 @BOND 1 3 2 3 2 2 1 1 3 1 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 4 1 11 1 11 1 12 1 12 1 13 4 13 1 14 6 14 1 15 8 15 1 16 9 16 1 17 10 17 1 @MOLECULE FDBF04528 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6050 1.2160 0.0910 C.3 1 UNK -0.0592 2 C1 0.0780 -0.1480 -0.0300 C.3 1 UNK -0.0264 3 C2 1.6070 -0.1720 -0.0660 C.3 1 UNK 0.0042 4 C3 0.8080 -0.4590 -1.3380 C.3 1 UNK -0.0388 5 C4 -0.6300 -1.3060 0.6760 C.3 1 UNK -0.0592 6 C5 2.3270 1.1500 0.0210 C.2 1 UNK 0.0453 7 O 1.9170 2.1020 -0.5990 O.co2 1 UNK -0.5495 8 O1 3.4220 1.2690 0.7880 O.co2 1 UNK -0.5495 9 H -1.0725 1.2970 1.0501 H 1 UNK 0.0235 10 H1 -1.3449 1.3137 -0.6758 H 1 UNK 0.0235 11 H2 0.1247 1.9911 -0.0167 H 1 UNK 0.0235 12 H3 2.3691 -0.6862 0.4815 H 1 UNK 0.0366 13 H4 0.8006 0.2526 -2.1371 H 1 UNK 0.0277 14 H5 0.7790 -1.2579 -2.0492 H 1 UNK 0.0277 15 H6 -1.0948 -0.9476 1.5706 H 1 UNK 0.0235 16 H7 0.0845 -2.0629 0.9239 H 1 UNK 0.0235 17 H8 -1.3748 -1.7174 0.0272 H 1 UNK 0.0235 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 4 1 5 3 4 1 6 3 6 1 7 6 7 ar 8 6 8 ar 9 1 9 1 10 1 10 1 11 1 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 5 17 1 @MOLECULE FDBF04529 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7990 0.6020 -2.4090 C.2 1 UNK -0.0970 2 C1 0.1190 0.4040 -3.5360 C.2 1 UNK -0.0465 3 C2 -0.7580 -0.7670 -3.6690 C.2 1 UNK 0.0640 4 O -0.9670 -1.4820 -2.7080 O.co2 1 UNK -0.5453 5 O1 -1.3310 -1.0490 -4.8560 O.co2 1 UNK -0.5453 6 H 1.4150 1.4247 -2.3158 H 1 UNK 0.0535 7 H1 0.7102 -0.0672 -1.6284 H 1 UNK 0.0535 8 H2 0.2079 1.0733 -4.3165 H 1 UNK 0.0629 @BOND 1 1 2 2 2 2 3 1 3 3 4 ar 4 3 5 ar 5 1 6 1 6 1 7 1 7 2 8 1 @MOLECULE FDBF04530 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0630 2.5710 0.8240 C.3 1 UNK 0.0232 2 C1 5.0740 2.6500 -0.2420 C.1 1 UNK 0.0591 3 N 5.8550 2.7100 -1.0650 N.1 1 UNK -0.1969 4 H 3.8350 3.5564 1.1731 H 1 UNK 0.0382 5 H1 4.4439 1.9849 1.6341 H 1 UNK 0.0382 6 H2 3.1748 2.1142 0.4401 H 1 UNK 0.0382 @BOND 1 1 2 1 2 2 3 3 3 1 4 1 4 1 5 1 5 1 6 1 @MOLECULE FDBF04531 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0160 1.3260 0.0090 C.2 1 UNK -0.0885 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0083 3 C2 -1.2280 -0.7370 0.0100 C.1 1 UNK 0.0908 4 N -2.2040 -1.3180 0.0160 N.1 1 UNK -0.1915 5 H 0.8706 1.8541 0.0032 H 1 UNK 0.0542 6 H1 -0.9166 1.8298 0.0202 H 1 UNK 0.0542 7 H2 0.9027 -0.5077 -0.0092 H 1 UNK 0.0727 @BOND 1 1 2 2 2 2 3 1 3 3 4 3 4 1 5 1 5 1 6 1 6 2 7 1 @MOLECULE FDBF04532 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6660 -1.0050 6.3940 C.3 1 UNK 0.0565 2 C1 -1.4900 -1.7660 7.7100 C.3 1 UNK -0.0394 3 C2 -2.6760 -2.0810 6.7960 C.3 1 UNK -0.0394 4 C3 0.1270 -1.0520 3.0590 C.3 1 UNK 0.0817 5 O -0.8230 -0.6900 4.0950 O.3 1 UNK -0.4677 6 C4 -0.7140 -1.3280 5.2710 C.2 1 UNK 0.3099 7 O1 0.1470 -2.1610 5.4290 O.2 1 UNK -0.2505 8 H -1.7289 0.0270 6.1185 H 1 UNK 0.0413 9 H1 -1.6510 -1.2666 8.6425 H 1 UNK 0.0273 10 H2 -0.7028 -2.3395 8.1531 H 1 UNK 0.0273 11 H3 -2.7096 -3.0087 6.2638 H 1 UNK 0.0273 12 H4 -3.7384 -2.1131 6.9192 H 1 UNK 0.0273 13 H5 -0.0676 -0.4749 2.1792 H 1 UNK 0.0661 14 H6 0.0277 -2.0929 2.8319 H 1 UNK 0.0661 15 H7 1.1212 -0.8551 3.4021 H 1 UNK 0.0661 @BOND 1 4 5 1 2 5 6 1 3 6 7 2 4 6 1 1 5 1 3 1 6 1 2 1 7 3 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 4 15 1 @MOLECULE FDBF04533 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1270 -1.0520 3.0590 C.3 1 UNK 0.0814 2 O -0.8230 -0.6900 4.0950 O.3 1 UNK -0.4701 3 C1 -0.7140 -1.3280 5.2710 C.2 1 UNK 0.2940 4 O1 0.1470 -2.1610 5.4290 O.2 1 UNK -0.2546 5 H -0.0676 -0.4749 2.1792 H 1 UNK 0.0661 6 H1 0.0277 -2.0929 2.8319 H 1 UNK 0.0661 7 H2 1.1212 -0.8551 3.4021 H 1 UNK 0.0661 8 H3 -1.3656 -1.1071 6.0402 H 1 UNK 0.1511 @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 3 8 1 @MOLECULE FDBF04534 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6660 -1.0050 6.3940 C.3 1 UNK -0.0531 2 C1 -1.4900 -1.7660 7.7100 C.3 1 UNK -0.0531 3 C2 -2.6760 -2.0810 6.7960 C.3 1 UNK -0.0531 4 H -0.9931 -1.1800 5.5807 H 1 UNK 0.0265 5 H1 -1.7292 0.0273 6.1196 H 1 UNK 0.0265 6 H2 -1.6510 -1.2666 8.6425 H 1 UNK 0.0265 7 H3 -0.7028 -2.3395 8.1531 H 1 UNK 0.0265 8 H4 -2.7096 -3.0087 6.2638 H 1 UNK 0.0265 9 H5 -3.7384 -2.1131 6.9192 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 FDBF04535 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2650 -3.1780 -6.3330 C.ar 1 UNK -0.0436 2 C1 6.4700 -3.6180 -5.7810 C.ar 1 UNK 0.0276 3 N 7.3930 -4.1690 -6.5420 N.ar 1 UNK -0.2633 4 C2 7.2270 -4.3170 -7.8420 C.ar 1 UNK 0.0276 5 C3 6.0640 -3.9010 -8.4660 C.ar 1 UNK -0.0436 6 C4 5.0600 -3.3220 -7.7110 C.ar 1 UNK -0.0589 7 H 4.5380 -2.7540 -5.7357 H 1 UNK 0.0633 8 H1 6.6386 -3.5105 -4.7686 H 1 UNK 0.0829 9 H2 7.9769 -4.7503 -8.4032 H 1 UNK 0.0829 10 H3 5.9470 -4.0215 -9.4842 H 1 UNK 0.0633 11 H4 4.1826 -3.0043 -8.1517 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 4 9 1 10 5 10 1 11 6 11 1 @MOLECULE FDBF04536 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0310 1.2470 -0.6840 C.ar 1 UNK -0.0612 2 C1 0.0790 -0.1090 -0.8180 C.ar 1 UNK -0.0540 3 C2 1.3140 -0.7670 -0.7560 C.ar 1 UNK -0.0172 4 C3 2.4950 -0.0130 -0.5550 C.ar 1 UNK -0.0058 5 C4 2.4100 1.3780 -0.4210 C.ar 1 UNK -0.0533 6 C5 1.1930 1.9880 -0.4860 C.ar 1 UNK -0.0611 7 C6 3.7770 -0.7100 -0.4920 C.ar 1 UNK 0.0442 8 C7 3.8140 -2.0910 -0.6300 C.ar 1 UNK -0.0490 9 C8 2.6600 -2.8270 -0.8260 C.ar 1 UNK -0.0605 10 C9 1.4150 -2.2170 -0.8940 C.ar 1 UNK -0.0540 11 C10 5.0240 0.0490 -0.2850 C.2 1 UNK 0.2421 12 O 5.0020 1.2640 -0.2730 O.2 1 UNK -0.2704 13 N 6.1890 -0.6050 -0.1080 N.am 1 UNK -0.3253 14 H -0.8794 1.7309 -0.7300 H 1 UNK 0.0618 15 H1 -0.7893 -0.6473 -0.9642 H 1 UNK 0.0624 16 H2 3.2641 1.9383 -0.2738 H 1 UNK 0.0624 17 H3 1.1319 3.0134 -0.3871 H 1 UNK 0.0618 18 H4 4.7224 -2.5787 -0.5853 H 1 UNK 0.0625 19 H5 2.7258 -3.8522 -0.9239 H 1 UNK 0.0618 20 H6 0.5660 -2.7849 -1.0412 H 1 UNK 0.0624 21 H7 6.2074 -1.5893 -0.1176 H 1 UNK 0.1453 22 H8 7.0217 -0.0985 0.0309 H 1 UNK 0.1453 @BOND 1 10 9 ar 2 10 3 ar 3 9 8 ar 4 2 3 ar 5 2 1 ar 6 3 4 ar 7 1 6 ar 8 8 7 ar 9 4 7 ar 10 4 5 ar 11 7 11 1 12 6 5 ar 13 11 12 2 14 11 13 am 15 1 14 1 16 2 15 1 17 5 16 1 18 6 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 13 21 1 23 13 22 1 @MOLECULE FDBF04537 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4290 0.1480 0.0980 C.3 1 UNK 0.0121 2 C1 8.5780 -0.8110 0.2690 C.2 1 UNK 0.2097 3 N 8.3690 -2.0840 0.2200 N.am 1 UNK -0.3186 4 O 9.8260 -0.3400 0.4730 O.2 1 UNK -0.2761 5 C2 9.5020 -3.0130 0.2120 C.3 1 UNK 0.0000 6 H 6.5241 -0.4028 -0.0524 H 1 UNK 0.0322 7 H1 7.6105 0.7744 -0.7503 H 1 UNK 0.0322 8 H2 7.3363 0.7536 0.9753 H 1 UNK 0.0322 9 H3 7.4481 -2.4307 0.1880 H 1 UNK 0.1483 10 H4 10.4171 -2.4598 0.2511 H 1 UNK 0.0426 11 H5 9.4770 -3.5983 -0.6834 H 1 UNK 0.0426 12 H6 9.4393 -3.6593 1.0624 H 1 UNK 0.0426 @BOND 1 1 2 1 2 5 3 1 3 3 2 am 4 2 4 2 5 1 6 1 6 1 7 1 7 1 8 1 8 3 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF04538 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2030 -3.0280 -1.1040 C.3 1 UNK 0.0243 2 C1 0.1580 -4.5360 -1.2630 C.3 1 UNK -0.0057 3 C2 -1.3420 -4.8510 -1.0430 C.3 1 UNK 0.1062 4 O -1.9600 -3.5980 -1.3990 O.3 1 UNK -0.2917 5 N -1.0050 -2.5760 -1.1890 N.4 1 UNK -0.2005 6 C3 -1.6210 -5.2000 0.3970 C.ar 1 UNK -0.0155 7 C4 -0.6910 -5.9150 1.1270 C.ar 1 UNK -0.0377 8 C5 -0.9440 -6.2300 2.4500 C.ar 1 UNK 0.0413 9 C6 -2.1330 -5.8380 3.0380 C.ar 1 UNK -0.0434 10 C7 -3.0650 -5.1270 2.3050 C.ar 1 UNK -0.0600 11 C8 -2.8090 -4.8080 0.9850 C.ar 1 UNK -0.0560 12 Cl 0.2270 -7.1220 3.3700 Cl 1 UNK -0.0835 13 H 0.8050 -2.6001 -1.8782 H 1 UNK 0.0448 14 H1 0.6284 -2.7691 -0.1569 H 1 UNK 0.0448 15 H2 0.7668 -5.0207 -0.5286 H 1 UNK 0.0307 16 H3 0.5319 -4.8771 -2.2058 H 1 UNK 0.0307 17 H4 -1.6957 -5.6888 -1.6069 H 1 UNK 0.0667 18 H5 -1.2329 -2.0905 -0.3214 H 1 UNK 0.1538 19 H6 0.1924 -6.2141 0.6852 H 1 UNK 0.0636 20 H7 -2.3244 -6.0762 4.0237 H 1 UNK 0.0632 21 H8 -3.9521 -4.8344 2.7437 H 1 UNK 0.0618 22 H9 -3.5048 -4.2771 0.4382 H 1 UNK 0.0621 @BOND 1 4 5 1 2 4 3 1 3 2 1 1 4 2 3 1 5 5 1 1 6 3 6 1 7 6 11 ar 8 6 7 ar 9 11 10 ar 10 7 8 ar 11 10 9 ar 12 8 9 ar 13 8 12 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 7 19 1 21 9 20 1 22 10 21 1 23 11 22 1 @MOLECULE FDBF04539 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8040 -5.9740 -1.9750 C.3 1 UNK 0.4175 2 F -1.4840 -5.6440 -3.2960 F 1 UNK -0.1678 3 F1 -1.1620 -7.1660 -1.6230 F 1 UNK -0.1678 4 F2 -3.1890 -6.1370 -1.8570 F 1 UNK -0.1678 5 C1 0.2030 -3.0280 -1.1040 C.3 1 UNK 0.0242 6 C2 0.1580 -4.5360 -1.2630 C.3 1 UNK -0.0014 7 C3 -1.3420 -4.8510 -1.0430 C.3 1 UNK 0.1756 8 O -1.9600 -3.5980 -1.3990 O.3 1 UNK -0.2874 9 N -1.0050 -2.5760 -1.1890 N.4 1 UNK -0.2005 10 H 0.8050 -2.6001 -1.8782 H 1 UNK 0.0448 11 H1 0.6284 -2.7691 -0.1569 H 1 UNK 0.0448 12 H2 0.7668 -5.0207 -0.5286 H 1 UNK 0.0307 13 H3 0.5319 -4.8771 -2.2058 H 1 UNK 0.0307 14 H4 -1.5780 -5.1866 -0.0548 H 1 UNK 0.0707 15 H5 -1.2329 -2.0905 -0.3214 H 1 UNK 0.1538 @BOND 1 2 1 1 2 1 4 1 3 1 3 1 4 1 7 1 5 8 9 1 6 8 7 1 7 6 5 1 8 6 7 1 9 9 5 1 10 5 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 7 14 1 15 9 15 1 @MOLECULE FDBF04540 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0240 0.0490 -0.2850 C.2 1 UNK 0.2003 2 O 5.0020 1.2640 -0.2730 O.2 1 UNK -0.2795 3 N 6.1890 -0.6050 -0.1080 N.am 1 UNK -0.3093 4 C1 7.4290 0.1480 0.0980 C.3 1 UNK 0.0878 5 C2 8.5780 -0.8110 0.2690 C.2 1 UNK 0.2300 6 N1 8.3690 -2.0840 0.2200 N.am 1 UNK -0.3171 7 O1 9.8260 -0.3400 0.4730 O.2 1 UNK -0.2741 8 C3 9.5020 -3.0130 0.2120 C.3 1 UNK 0.0001 9 H 4.1510 -0.4817 -0.4307 H 1 UNK 0.1251 10 H1 6.2069 -1.5893 -0.1171 H 1 UNK 0.1489 11 H2 7.3367 0.7536 0.9753 H 1 UNK 0.0558 12 H3 7.6108 0.7737 -0.7507 H 1 UNK 0.0558 13 H4 7.4481 -2.4307 0.1880 H 1 UNK 0.1484 14 H5 10.4171 -2.4598 0.2511 H 1 UNK 0.0426 15 H6 9.4770 -3.5983 -0.6834 H 1 UNK 0.0426 16 H7 9.4393 -3.6593 1.0624 H 1 UNK 0.0426 @BOND 1 1 2 2 2 1 3 am 3 3 4 1 4 4 5 1 5 8 6 1 6 6 5 am 7 5 7 2 8 1 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 6 13 1 13 8 14 1 14 8 15 1 15 8 16 1 @MOLECULE FDBF04541 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.4290 0.1480 0.0980 C.3 1 UNK 0.0122 2 C1 8.5780 -0.8110 0.2690 C.2 1 UNK 0.2102 3 N 8.3690 -2.0840 0.2200 N.am 1 UNK -0.3070 4 O 9.8260 -0.3400 0.4730 O.2 1 UNK -0.2761 5 C2 9.5020 -3.0130 0.2120 C.3 1 UNK 0.1068 6 C3 9.4970 -3.8330 1.5040 C.3 1 UNK 0.4050 7 F 8.3020 -4.5550 1.5930 F 1 UNK -0.1690 8 F1 10.5790 -4.7200 1.4970 F 1 UNK -0.1690 9 F2 9.6050 -2.9740 2.6030 F 1 UNK -0.1690 10 H 6.5241 -0.4028 -0.0524 H 1 UNK 0.0322 11 H1 7.6105 0.7744 -0.7503 H 1 UNK 0.0322 12 H2 7.3363 0.7536 0.9753 H 1 UNK 0.0322 13 H3 7.4481 -2.4307 0.1880 H 1 UNK 0.1490 14 H4 10.4159 -2.4607 0.1434 H 1 UNK 0.0550 15 H5 9.4191 -3.6701 -0.6284 H 1 UNK 0.0550 @BOND 1 1 2 1 2 5 3 1 3 5 6 1 4 3 2 am 5 2 4 2 6 8 6 1 7 6 7 1 8 6 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 3 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF04542 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0310 1.2470 -0.6840 C.ar 1 UNK -0.0612 2 C1 0.0790 -0.1090 -0.8180 C.ar 1 UNK -0.0540 3 C2 1.3140 -0.7670 -0.7560 C.ar 1 UNK -0.0172 4 C3 2.4950 -0.0130 -0.5550 C.ar 1 UNK -0.0058 5 C4 2.4100 1.3780 -0.4210 C.ar 1 UNK -0.0533 6 C5 1.1930 1.9880 -0.4860 C.ar 1 UNK -0.0611 7 C6 3.7770 -0.7100 -0.4920 C.ar 1 UNK 0.0444 8 C7 3.8140 -2.0910 -0.6300 C.ar 1 UNK -0.0490 9 C8 2.6600 -2.8270 -0.8260 C.ar 1 UNK -0.0605 10 C9 1.4150 -2.2170 -0.8940 C.ar 1 UNK -0.0540 11 C10 5.0240 0.0490 -0.2850 C.2 1 UNK 0.2451 12 O 5.0020 1.2640 -0.2730 O.2 1 UNK -0.2702 13 N 6.1890 -0.6050 -0.1080 N.am 1 UNK -0.3027 14 C11 7.4290 0.1480 0.0980 C.3 1 UNK 0.0884 15 C12 8.5780 -0.8110 0.2690 C.2 1 UNK 0.2300 16 N1 8.3690 -2.0840 0.2200 N.am 1 UNK -0.3171 17 O1 9.8260 -0.3400 0.4730 O.2 1 UNK -0.2741 18 C13 9.5020 -3.0130 0.2120 C.3 1 UNK 0.0001 19 H -0.8794 1.7309 -0.7300 H 1 UNK 0.0618 20 H1 -0.7893 -0.6473 -0.9642 H 1 UNK 0.0624 21 H2 3.2641 1.9383 -0.2738 H 1 UNK 0.0624 22 H3 1.1319 3.0134 -0.3871 H 1 UNK 0.0618 23 H4 4.7224 -2.5787 -0.5853 H 1 UNK 0.0625 24 H5 2.7258 -3.8522 -0.9239 H 1 UNK 0.0618 25 H6 0.5660 -2.7849 -1.0412 H 1 UNK 0.0624 26 H7 6.2069 -1.5893 -0.1171 H 1 UNK 0.1495 27 H8 7.3367 0.7536 0.9753 H 1 UNK 0.0558 28 H9 7.6108 0.7737 -0.7507 H 1 UNK 0.0558 29 H10 7.4481 -2.4307 0.1880 H 1 UNK 0.1484 30 H11 10.4171 -2.4598 0.2511 H 1 UNK 0.0426 31 H12 9.4770 -3.5983 -0.6834 H 1 UNK 0.0426 32 H13 9.4393 -3.6593 1.0624 H 1 UNK 0.0426 @BOND 1 10 9 ar 2 10 3 ar 3 9 8 ar 4 2 3 ar 5 2 1 ar 6 3 4 ar 7 1 6 ar 8 8 7 ar 9 4 7 ar 10 4 5 ar 11 7 11 1 12 6 5 ar 13 11 12 2 14 11 13 am 15 13 14 1 16 14 15 1 17 18 16 1 18 16 15 am 19 15 17 2 20 1 19 1 21 2 20 1 22 5 21 1 23 6 22 1 24 8 23 1 25 9 24 1 26 10 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 16 29 1 31 18 30 1 32 18 31 1 33 18 32 1 @MOLECULE FDBF04543 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0240 0.0490 -0.2850 C.2 1 UNK 0.1974 2 O 5.0020 1.2640 -0.2730 O.2 1 UNK -0.2797 3 N 6.1890 -0.6050 -0.1080 N.am 1 UNK -0.3319 4 H 4.1510 -0.4817 -0.4307 H 1 UNK 0.1249 5 H1 7.0217 -0.0985 0.0309 H 1 UNK 0.1447 6 H2 6.2074 -1.5893 -0.1176 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 FDBF04544 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2030 -3.0280 -1.1040 C.3 1 UNK 0.0237 2 C1 0.1580 -4.5360 -1.2630 C.3 1 UNK -0.0128 3 C2 -1.3420 -4.8510 -1.0430 C.3 1 UNK 0.0703 4 O -1.9600 -3.5980 -1.3990 O.3 1 UNK -0.2997 5 N -1.0050 -2.5760 -1.1890 N.4 1 UNK -0.2012 6 H 0.8050 -2.6001 -1.8782 H 1 UNK 0.0448 7 H1 0.6284 -2.7691 -0.1569 H 1 UNK 0.0448 8 H2 0.7668 -5.0207 -0.5286 H 1 UNK 0.0301 9 H3 0.5319 -4.8771 -2.2058 H 1 UNK 0.0301 10 H4 -1.5410 -5.1081 -0.0236 H 1 UNK 0.0580 11 H5 -1.6976 -5.6865 -1.6090 H 1 UNK 0.0580 12 H6 -1.0532 -1.9199 -1.9685 H 1 UNK 0.1538 @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 5 12 1 @MOLECULE FDBF04545 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.8250 -3.0110 0.1850 C.ar 1 UNK -0.0504 2 C1 -5.4920 -1.6850 0.3890 C.ar 1 UNK -0.0588 3 C2 -6.3910 -0.8330 1.0040 C.ar 1 UNK -0.0615 4 C3 -7.6180 -1.3100 1.4240 C.ar 1 UNK -0.0617 5 C4 -7.9490 -2.6370 1.2250 C.ar 1 UNK -0.0615 6 C5 -7.0520 -3.4880 0.6060 C.ar 1 UNK -0.0588 7 C6 -4.8470 -3.9380 -0.4900 C.3 1 UNK -0.0397 8 H -4.5725 -1.3309 0.0823 H 1 UNK 0.0620 9 H1 -6.1456 0.1588 1.1493 H 1 UNK 0.0618 10 H2 -8.2874 -0.6751 1.8864 H 1 UNK 0.0618 11 H3 -8.8656 -2.9928 1.5384 H 1 UNK 0.0618 12 H4 -7.2987 -4.4792 0.4584 H 1 UNK 0.0620 13 H5 -3.9595 -3.3968 -0.7436 H 1 UNK 0.0278 14 H6 -5.2886 -4.3359 -1.3797 H 1 UNK 0.0278 15 H7 -4.5986 -4.7394 0.1741 H 1 UNK 0.0278 @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 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 FDBF04546 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6870 -4.2260 0.5650 C.3 1 UNK -0.0552 2 C1 -2.6280 -2.7700 1.0330 C.3 1 UNK 0.0421 3 C2 0.6510 0.6840 2.1770 C.3 1 UNK -0.0306 4 C3 0.5130 -0.7660 1.7090 C.3 1 UNK 0.0896 5 O -0.8940 -1.1030 1.5870 O.3 1 UNK -0.4649 6 C4 -1.1900 -2.3480 1.1830 C.2 1 UNK 0.3068 7 O1 -0.3020 -3.1310 0.9410 O.2 1 UNK -0.2509 8 H -3.7088 -4.5253 0.4586 H 1 UNK 0.0235 9 H1 -2.2052 -4.8523 1.2864 H 1 UNK 0.0235 10 H2 -2.1883 -4.3183 -0.3772 H 1 UNK 0.0235 11 H3 -3.1268 -2.6778 1.9752 H 1 UNK 0.0375 12 H4 -3.1097 -2.1439 0.3113 H 1 UNK 0.0375 13 H5 1.6878 0.9326 2.2670 H 1 UNK 0.0262 14 H6 0.1728 0.7991 3.1273 H 1 UNK 0.0262 15 H7 0.1888 1.3344 1.4641 H 1 UNK 0.0262 16 H8 0.9911 -0.8812 0.7587 H 1 UNK 0.0694 17 H9 0.9752 -1.4165 2.4218 H 1 UNK 0.0694 @BOND 1 1 2 1 2 7 6 2 3 2 6 1 4 6 5 1 5 5 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 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 @MOLECULE FDBF04547 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.1860 -6.4150 0.2610 S.3 1 UNK -0.0986 2 N -4.0860 -4.6730 0.5290 N.3 1 UNK -0.2691 3 C -2.6870 -4.2260 0.5650 C.3 1 UNK -0.0053 4 H -5.4915 -6.7952 0.2331 H 1 UNK 0.1193 5 H1 -4.5318 -4.4460 1.4179 H 1 UNK 0.1345 6 H2 -2.2133 -4.4613 -0.3652 H 1 UNK 0.0397 7 H3 -2.1743 -4.7227 1.3620 H 1 UNK 0.0397 8 H4 -2.6545 -3.1684 0.7243 H 1 UNK 0.0397 @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 FDBF04548 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.8250 -3.0110 0.1850 C.ar 1 UNK -0.0030 2 C1 -5.4920 -1.6850 0.3890 C.ar 1 UNK -0.0535 3 C2 -6.3910 -0.8330 1.0040 C.ar 1 UNK -0.0613 4 C3 -7.6180 -1.3100 1.4240 C.ar 1 UNK -0.0617 5 C4 -7.9490 -2.6370 1.2250 C.ar 1 UNK -0.0613 6 C5 -7.0520 -3.4880 0.6060 C.ar 1 UNK -0.0535 7 C6 -4.8470 -3.9380 -0.4900 C.3 1 UNK -0.0094 8 N -4.0860 -4.6730 0.5290 N.4 1 UNK 0.2218 9 H -4.5725 -1.3309 0.0823 H 1 UNK 0.0622 10 H1 -6.1456 0.1588 1.1493 H 1 UNK 0.0618 11 H2 -8.2874 -0.6751 1.8864 H 1 UNK 0.0618 12 H3 -8.8656 -2.9928 1.5384 H 1 UNK 0.0618 13 H4 -7.2987 -4.4792 0.4584 H 1 UNK 0.0622 14 H5 -4.1740 -3.3672 -1.0951 H 1 UNK 0.0866 15 H6 -5.3800 -4.6315 -1.1064 H 1 UNK 0.0866 16 H7 -3.5779 -4.0119 1.1165 H 1 UNK 0.1997 17 H8 -3.4241 -5.3004 0.0722 H 1 UNK 0.1997 18 H9 -4.7276 -5.2171 1.1058 H 1 UNK 0.1997 @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 FDBF04549 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.0860 -4.6730 0.5290 N.4 1 UNK 0.2183 2 C -2.6870 -4.2260 0.5650 C.3 1 UNK -0.0383 3 C1 -2.6280 -2.7700 1.0330 C.3 1 UNK -0.0246 4 H -4.1250 -5.6434 0.2171 H 1 UNK 0.1994 5 H1 -4.6138 -4.0866 -0.1175 H 1 UNK 0.1994 6 H2 -4.4906 -4.5994 1.4624 H 1 UNK 0.1994 7 H3 -2.2627 -4.3033 -0.4142 H 1 UNK 0.0810 8 H4 -2.1336 -4.8412 1.2434 H 1 UNK 0.0810 9 H5 -3.1814 -2.1547 0.3548 H 1 UNK 0.0281 10 H6 -1.6089 -2.4448 1.0593 H 1 UNK 0.0281 11 H7 -3.0524 -2.6926 2.0122 H 1 UNK 0.0281 @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 FDBF04550 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.8470 -3.9380 -0.4900 C.3 1 UNK -0.0449 2 N -4.0860 -4.6730 0.5290 N.4 1 UNK 0.2246 3 C1 -2.6870 -4.2260 0.5650 C.3 1 UNK -0.0368 4 C2 -2.6280 -2.7700 1.0330 C.3 1 UNK -0.0245 5 H -5.8602 -4.2819 -0.4955 H 1 UNK 0.0777 6 H1 -4.4086 -4.1046 -1.4517 H 1 UNK 0.0777 7 H2 -4.8265 -2.8921 -0.2650 H 1 UNK 0.0777 8 H3 -4.1125 -5.6691 0.3112 H 1 UNK 0.2011 9 H4 -4.5076 -4.4954 1.4406 H 1 UNK 0.2011 10 H5 -2.2627 -4.3033 -0.4142 H 1 UNK 0.0811 11 H6 -2.1336 -4.8412 1.2434 H 1 UNK 0.0811 12 H7 -3.1814 -2.1547 0.3548 H 1 UNK 0.0281 13 H8 -1.6089 -2.4448 1.0593 H 1 UNK 0.0281 14 H9 -3.0524 -2.6926 2.0122 H 1 UNK 0.0281 @BOND 1 1 2 1 2 2 3 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 FDBF04551 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.1860 -6.4150 0.2610 S.3 1 UNK -0.0983 2 N -4.0860 -4.6730 0.5290 N.3 1 UNK -0.2662 3 C -2.6870 -4.2260 0.5650 C.3 1 UNK 0.0034 4 C1 -2.6280 -2.7700 1.0330 C.3 1 UNK -0.0517 5 H -5.4915 -6.7952 0.2331 H 1 UNK 0.1193 6 H1 -4.5318 -4.4460 1.4179 H 1 UNK 0.1348 7 H2 -2.2627 -4.3033 -0.4142 H 1 UNK 0.0430 8 H3 -2.1336 -4.8412 1.2434 H 1 UNK 0.0430 9 H4 -3.1814 -2.1547 0.3548 H 1 UNK 0.0242 10 H5 -1.6089 -2.4448 1.0593 H 1 UNK 0.0242 11 H6 -3.0524 -2.6926 2.0122 H 1 UNK 0.0242 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 1 5 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 @MOLECULE FDBF04552 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.1860 -6.4150 0.2610 S.3 1 UNK -0.0959 2 C -4.8470 -3.9380 -0.4900 C.3 1 UNK -0.0026 3 N -4.0860 -4.6730 0.5290 N.3 1 UNK -0.2583 4 C1 -2.6870 -4.2260 0.5650 C.3 1 UNK -0.0026 5 H -5.4915 -6.7952 0.2331 H 1 UNK 0.1195 6 H1 -5.8602 -4.2819 -0.4955 H 1 UNK 0.0400 7 H2 -4.4086 -4.1046 -1.4517 H 1 UNK 0.0400 8 H3 -4.8265 -2.8921 -0.2650 H 1 UNK 0.0400 9 H4 -2.6544 -3.1690 0.7283 H 1 UNK 0.0400 10 H5 -2.2144 -4.4577 -0.3666 H 1 UNK 0.0400 11 H6 -2.1733 -4.7257 1.3595 H 1 UNK 0.0400 @BOND 1 2 3 1 2 1 3 1 3 3 4 1 4 1 5 1 5 2 6 1 6 2 7 1 7 2 8 1 8 4 9 1 9 4 10 1 10 4 11 1 @MOLECULE FDBF04553 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.8250 -3.0110 0.1850 C.ar 1 UNK -0.0030 2 C1 -5.4920 -1.6850 0.3890 C.ar 1 UNK -0.0535 3 C2 -6.3910 -0.8330 1.0040 C.ar 1 UNK -0.0613 4 C3 -7.6180 -1.3100 1.4240 C.ar 1 UNK -0.0617 5 C4 -7.9490 -2.6370 1.2250 C.ar 1 UNK -0.0613 6 C5 -7.0520 -3.4880 0.6060 C.ar 1 UNK -0.0535 7 C6 -4.8470 -3.9380 -0.4900 C.3 1 UNK -0.0080 8 N -4.0860 -4.6730 0.5290 N.4 1 UNK 0.2281 9 C7 -2.6870 -4.2260 0.5650 C.3 1 UNK -0.0445 10 H -4.5725 -1.3309 0.0823 H 1 UNK 0.0622 11 H1 -6.1456 0.1588 1.1493 H 1 UNK 0.0618 12 H2 -8.2874 -0.6751 1.8864 H 1 UNK 0.0618 13 H3 -8.8656 -2.9928 1.5384 H 1 UNK 0.0618 14 H4 -7.2987 -4.4792 0.4584 H 1 UNK 0.0622 15 H5 -4.1740 -3.3672 -1.0951 H 1 UNK 0.0866 16 H6 -5.3800 -4.6315 -1.1064 H 1 UNK 0.0866 17 H7 -4.1125 -5.6691 0.3112 H 1 UNK 0.2014 18 H8 -4.5076 -4.4954 1.4406 H 1 UNK 0.2014 19 H9 -2.2305 -4.4060 -0.3858 H 1 UNK 0.0777 20 H10 -2.1591 -4.7670 1.3223 H 1 UNK 0.0777 21 H11 -2.6525 -3.1794 0.7848 H 1 UNK 0.0777 @BOND 1 7 1 1 2 7 8 1 3 1 2 ar 4 1 6 ar 5 2 3 ar 6 8 9 1 7 6 5 ar 8 3 4 ar 9 5 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 7 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF04554 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.1860 -6.4150 0.2610 S.3 1 UNK -0.0980 2 C -5.8250 -3.0110 0.1850 C.ar 1 UNK -0.0327 3 C1 -5.4920 -1.6850 0.3890 C.ar 1 UNK -0.0573 4 C2 -6.3910 -0.8330 1.0040 C.ar 1 UNK -0.0615 5 C3 -7.6180 -1.3100 1.4240 C.ar 1 UNK -0.0617 6 C4 -7.9490 -2.6370 1.2250 C.ar 1 UNK -0.0615 7 C5 -7.0520 -3.4880 0.6060 C.ar 1 UNK -0.0573 8 C6 -4.8470 -3.9380 -0.4900 C.3 1 UNK 0.0313 9 N -4.0860 -4.6730 0.5290 N.3 1 UNK -0.2616 10 H -3.4720 -7.0629 1.2201 H 1 UNK 0.1193 11 H1 -4.5725 -1.3309 0.0823 H 1 UNK 0.0621 12 H2 -6.1456 0.1588 1.1493 H 1 UNK 0.0618 13 H3 -8.2874 -0.6751 1.8864 H 1 UNK 0.0618 14 H4 -8.8656 -2.9928 1.5384 H 1 UNK 0.0618 15 H5 -7.2987 -4.4792 0.4584 H 1 UNK 0.0621 16 H6 -4.1740 -3.3672 -1.0951 H 1 UNK 0.0482 17 H7 -5.3800 -4.6315 -1.1064 H 1 UNK 0.0482 18 H8 -4.4657 -4.4551 1.4503 H 1 UNK 0.1352 @BOND 1 8 2 1 2 8 9 1 3 2 3 ar 4 2 7 ar 5 1 9 1 6 3 4 ar 7 7 6 ar 8 4 5 ar 9 6 5 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 9 18 1 @MOLECULE FDBF04555 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.1860 -6.4150 0.2610 S.3 1 UNK -0.0957 2 C -4.8470 -3.9380 -0.4900 C.3 1 UNK -0.0023 3 N -4.0860 -4.6730 0.5290 N.3 1 UNK -0.2555 4 C1 -2.6870 -4.2260 0.5650 C.3 1 UNK 0.0062 5 C2 -2.6280 -2.7700 1.0330 C.3 1 UNK -0.0515 6 H -5.4915 -6.7952 0.2331 H 1 UNK 0.1195 7 H1 -5.8602 -4.2819 -0.4955 H 1 UNK 0.0400 8 H2 -4.4086 -4.1046 -1.4517 H 1 UNK 0.0400 9 H3 -4.8265 -2.8921 -0.2650 H 1 UNK 0.0400 10 H4 -2.2627 -4.3033 -0.4142 H 1 UNK 0.0433 11 H5 -2.1336 -4.8412 1.2434 H 1 UNK 0.0433 12 H6 -3.1814 -2.1547 0.3548 H 1 UNK 0.0242 13 H7 -1.6089 -2.4448 1.0593 H 1 UNK 0.0242 14 H8 -3.0524 -2.6926 2.0122 H 1 UNK 0.0242 @BOND 1 2 3 1 2 1 3 1 3 3 4 1 4 4 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 5 12 1 12 5 13 1 13 5 14 1 @MOLECULE FDBF04556 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.8250 -3.0110 0.1850 C.ar 1 UNK -0.0030 2 C1 -5.4920 -1.6850 0.3890 C.ar 1 UNK -0.0535 3 C2 -6.3910 -0.8330 1.0040 C.ar 1 UNK -0.0613 4 C3 -7.6180 -1.3100 1.4240 C.ar 1 UNK -0.0617 5 C4 -7.9490 -2.6370 1.2250 C.ar 1 UNK -0.0613 6 C5 -7.0520 -3.4880 0.6060 C.ar 1 UNK -0.0535 7 C6 -4.8470 -3.9380 -0.4900 C.3 1 UNK -0.0077 8 N -4.0860 -4.6730 0.5290 N.4 1 UNK 0.2301 9 C7 -2.6870 -4.2260 0.5650 C.3 1 UNK -0.0363 10 C8 -2.6280 -2.7700 1.0330 C.3 1 UNK -0.0245 11 H -4.5725 -1.3309 0.0823 H 1 UNK 0.0622 12 H1 -6.1456 0.1588 1.1493 H 1 UNK 0.0618 13 H2 -8.2874 -0.6751 1.8864 H 1 UNK 0.0618 14 H3 -8.8656 -2.9928 1.5384 H 1 UNK 0.0618 15 H4 -7.2987 -4.4792 0.4584 H 1 UNK 0.0622 16 H5 -4.1740 -3.3672 -1.0951 H 1 UNK 0.0866 17 H6 -5.3800 -4.6315 -1.1064 H 1 UNK 0.0866 18 H7 -4.1125 -5.6691 0.3112 H 1 UNK 0.2017 19 H8 -4.5076 -4.4954 1.4406 H 1 UNK 0.2017 20 H9 -2.2627 -4.3033 -0.4142 H 1 UNK 0.0811 21 H10 -2.1336 -4.8412 1.2434 H 1 UNK 0.0811 22 H11 -3.1814 -2.1547 0.3548 H 1 UNK 0.0281 23 H12 -1.6089 -2.4448 1.0593 H 1 UNK 0.0281 24 H13 -3.0524 -2.6926 2.0122 H 1 UNK 0.0281 @BOND 1 7 1 1 2 7 8 1 3 1 2 ar 4 1 6 ar 5 2 3 ar 6 8 9 1 7 9 10 1 8 6 5 ar 9 3 4 ar 10 5 4 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 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF04557 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.1860 -6.4150 0.2610 S.3 1 UNK -0.0954 2 C -5.8250 -3.0110 0.1850 C.ar 1 UNK -0.0325 3 C1 -5.4920 -1.6850 0.3890 C.ar 1 UNK -0.0573 4 C2 -6.3910 -0.8330 1.0040 C.ar 1 UNK -0.0615 5 C3 -7.6180 -1.3100 1.4240 C.ar 1 UNK -0.0617 6 C4 -7.9490 -2.6370 1.2250 C.ar 1 UNK -0.0615 7 C5 -7.0520 -3.4880 0.6060 C.ar 1 UNK -0.0573 8 C6 -4.8470 -3.9380 -0.4900 C.3 1 UNK 0.0341 9 N -4.0860 -4.6730 0.5290 N.3 1 UNK -0.2509 10 C7 -2.6870 -4.2260 0.5650 C.3 1 UNK -0.0019 11 H -5.4915 -6.7952 0.2331 H 1 UNK 0.1195 12 H1 -4.5725 -1.3309 0.0823 H 1 UNK 0.0621 13 H2 -6.1456 0.1588 1.1493 H 1 UNK 0.0618 14 H3 -8.2874 -0.6751 1.8864 H 1 UNK 0.0618 15 H4 -8.8656 -2.9928 1.5384 H 1 UNK 0.0618 16 H5 -7.2987 -4.4792 0.4584 H 1 UNK 0.0621 17 H6 -4.1740 -3.3672 -1.0951 H 1 UNK 0.0485 18 H7 -5.3800 -4.6315 -1.1064 H 1 UNK 0.0485 19 H8 -2.6544 -3.1690 0.7283 H 1 UNK 0.0400 20 H9 -2.2144 -4.4577 -0.3666 H 1 UNK 0.0400 21 H10 -2.1733 -4.7257 1.3595 H 1 UNK 0.0400 @BOND 1 8 2 1 2 8 9 1 3 2 3 ar 4 2 7 ar 5 1 9 1 6 3 4 ar 7 9 10 1 8 7 6 ar 9 4 5 ar 10 6 5 ar 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 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF04558 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 S -4.1860 -6.4150 0.2610 S.3 1 UNK -0.0951 2 C -5.8250 -3.0110 0.1850 C.ar 1 UNK -0.0325 3 C1 -5.4920 -1.6850 0.3890 C.ar 1 UNK -0.0573 4 C2 -6.3910 -0.8330 1.0040 C.ar 1 UNK -0.0615 5 C3 -7.6180 -1.3100 1.4240 C.ar 1 UNK -0.0617 6 C4 -7.9490 -2.6370 1.2250 C.ar 1 UNK -0.0615 7 C5 -7.0520 -3.4880 0.6060 C.ar 1 UNK -0.0573 8 C6 -4.8470 -3.9380 -0.4900 C.3 1 UNK 0.0344 9 N -4.0860 -4.6730 0.5290 N.3 1 UNK -0.2481 10 C7 -2.6870 -4.2260 0.5650 C.3 1 UNK 0.0069 11 C8 -2.6280 -2.7700 1.0330 C.3 1 UNK -0.0515 12 H -5.4915 -6.7952 0.2331 H 1 UNK 0.1195 13 H1 -4.5725 -1.3309 0.0823 H 1 UNK 0.0621 14 H2 -6.1456 0.1588 1.1493 H 1 UNK 0.0618 15 H3 -8.2874 -0.6751 1.8864 H 1 UNK 0.0618 16 H4 -8.8656 -2.9928 1.5384 H 1 UNK 0.0618 17 H5 -7.2987 -4.4792 0.4584 H 1 UNK 0.0621 18 H6 -4.1740 -3.3672 -1.0951 H 1 UNK 0.0485 19 H7 -5.3800 -4.6315 -1.1064 H 1 UNK 0.0485 20 H8 -2.2627 -4.3033 -0.4142 H 1 UNK 0.0433 21 H9 -2.1336 -4.8412 1.2434 H 1 UNK 0.0433 22 H10 -3.1814 -2.1547 0.3548 H 1 UNK 0.0242 23 H11 -1.6089 -2.4448 1.0593 H 1 UNK 0.0242 24 H12 -3.0524 -2.6926 2.0122 H 1 UNK 0.0242 @BOND 1 8 2 1 2 8 9 1 3 2 3 ar 4 2 7 ar 5 1 9 1 6 3 4 ar 7 9 10 1 8 10 11 1 9 7 6 ar 10 4 5 ar 11 6 5 ar 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 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF04559 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.8190 -6.6880 0.1980 N.am 1 UNK -0.2824 2 C -6.5190 -6.8560 1.3370 C.2 1 UNK 0.4257 3 O -7.7160 -7.0560 1.2910 O.2 1 UNK -0.2241 4 O1 -5.8910 -6.8010 2.5260 O.3 1 UNK -0.2995 5 C1 -6.5020 -6.7480 -1.0970 C.3 1 UNK 0.0033 6 N1 -6.5760 -6.9600 3.5210 N.2 1 UNK -0.0858 7 C2 -6.0330 -6.9180 4.6940 C.2 1 UNK 0.0417 8 C3 -6.8570 -7.2280 5.9180 C.3 1 UNK -0.0262 9 H -4.8488 -6.5250 0.2359 H 1 UNK 0.1517 10 H1 -7.5447 -6.9317 -0.9421 H 1 UNK 0.0427 11 H2 -6.0840 -7.5386 -1.6844 H 1 UNK 0.0427 12 H3 -6.3761 -5.8175 -1.6101 H 1 UNK 0.0427 13 H4 -5.0355 -6.6723 4.7923 H 1 UNK 0.0812 14 H5 -7.8595 -7.4590 5.6239 H 1 UNK 0.0288 15 H6 -6.8629 -6.3785 6.5685 H 1 UNK 0.0288 16 H7 -6.4334 -8.0665 6.4302 H 1 UNK 0.0288 @BOND 1 1 5 1 2 1 2 am 3 2 3 2 4 2 4 1 5 4 6 1 6 6 7 2 7 7 8 1 8 1 9 1 9 5 10 1 10 5 11 1 11 5 12 1 12 7 13 1 13 8 14 1 14 8 15 1 15 8 16 1 @MOLECULE FDBF04560 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4120 -0.5260 0.0130 C.2 1 UNK -0.0012 2 N -2.3960 0.2920 0.0260 N.2 1 UNK -0.3114 3 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0578 4 C2 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0119 5 C3 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0578 6 H -1.5866 -1.5431 0.0100 H 1 UNK 0.0778 7 H1 -2.2295 1.2623 0.0288 H 1 UNK 0.1856 8 H2 -0.5364 1.8801 -0.8570 H 1 UNK 0.0236 9 H3 0.9848 1.8965 0.0025 H 1 UNK 0.0236 10 H4 -0.5200 1.8712 0.8902 H 1 UNK 0.0236 11 H5 0.5031 -0.3488 -0.8783 H 1 UNK 0.0352 12 H6 0.2409 -0.1661 2.1223 H 1 UNK 0.0236 13 H7 1.7458 -0.1405 1.2347 H 1 UNK 0.0236 14 H8 0.7567 -1.5809 1.2360 H 1 UNK 0.0236 @BOND 1 4 3 1 2 4 1 1 3 4 5 1 4 1 2 2 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 5 12 1 12 5 13 1 13 5 14 1 @MOLECULE FDBF04561 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.8510 -0.5890 -1.4900 S.3 1 UNK -0.1613 2 C 2.5080 0.1300 -1.3250 C.3 1 UNK -0.0179 3 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0536 4 C2 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0006 5 C3 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0536 6 H 3.1057 -0.1549 -2.1655 H 1 UNK 0.0341 7 H1 2.9640 -0.2275 -0.4255 H 1 UNK 0.0341 8 H2 2.4318 1.1966 -1.2867 H 1 UNK 0.0341 9 H3 -0.5364 1.8801 -0.8570 H 1 UNK 0.0240 10 H4 0.9848 1.8965 0.0025 H 1 UNK 0.0240 11 H5 -0.5200 1.8712 0.8902 H 1 UNK 0.0240 12 H6 -1.0018 -0.3744 0.0097 H 1 UNK 0.0407 13 H7 1.7459 -0.1408 1.2345 H 1 UNK 0.0240 14 H8 0.7564 -1.5809 1.2362 H 1 UNK 0.0240 15 H9 0.2411 -0.1658 2.1223 H 1 UNK 0.0240 @BOND 1 1 2 1 2 1 4 1 3 4 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 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF04562 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.7240 -0.1980 0.0370 O.3 1 UNK -0.2997 2 C -4.6660 0.7690 0.0510 C.2 1 UNK 0.4257 3 N -4.3130 2.0190 0.0540 N.am 1 UNK -0.2824 4 O1 -5.9750 0.4370 0.0610 O.2 1 UNK -0.2241 5 C1 -5.3360 3.0690 0.0700 C.3 1 UNK 0.0033 6 C2 -1.4120 -0.5260 0.0130 C.2 1 UNK 0.0309 7 N1 -2.3960 0.2920 0.0260 N.2 1 UNK -0.0890 8 H -3.3588 2.2612 0.0455 H 1 UNK 0.1517 9 H1 -6.3074 2.6204 0.0776 H 1 UNK 0.0427 10 H2 -5.2325 3.6811 -0.8015 H 1 UNK 0.0427 11 H3 -5.2147 3.6718 0.9457 H 1 UNK 0.0427 12 H4 -0.4439 -0.1686 0.0050 H 1 UNK 0.0778 13 H5 -1.5865 -1.5431 0.0105 H 1 UNK 0.0778 @BOND 1 6 7 2 2 7 1 1 3 1 2 1 4 2 3 am 5 2 4 2 6 3 5 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 @MOLECULE FDBF04563 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.8510 -0.5890 -1.4900 S.3 1 UNK -0.1523 2 C 2.5080 0.1300 -1.3250 C.3 1 UNK -0.0172 3 C1 -1.4120 -0.5260 0.0130 C.2 1 UNK 0.0117 4 N -2.3960 0.2920 0.0260 N.2 1 UNK -0.3103 5 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0458 6 C3 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0451 7 C4 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0458 8 H 3.1057 -0.1549 -2.1655 H 1 UNK 0.0341 9 H1 2.9640 -0.2275 -0.4255 H 1 UNK 0.0341 10 H2 2.4318 1.1966 -1.2867 H 1 UNK 0.0341 11 H3 -1.5866 -1.5431 0.0100 H 1 UNK 0.0789 12 H4 -2.2295 1.2623 0.0288 H 1 UNK 0.1857 13 H5 -0.5364 1.8801 -0.8570 H 1 UNK 0.0246 14 H6 0.9848 1.8965 0.0025 H 1 UNK 0.0246 15 H7 -0.5200 1.8712 0.8902 H 1 UNK 0.0246 16 H8 1.7458 -0.1407 1.2346 H 1 UNK 0.0246 17 H9 0.7565 -1.5809 1.2361 H 1 UNK 0.0246 18 H10 0.2410 -0.1659 2.1223 H 1 UNK 0.0246 @BOND 1 1 2 1 2 1 6 1 3 6 5 1 4 6 3 1 5 6 7 1 6 3 4 2 7 2 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 14 5 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF04564 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.7240 -0.1980 0.0370 O.3 1 UNK -0.2994 2 C -4.6660 0.7690 0.0510 C.2 1 UNK 0.4257 3 N -4.3130 2.0190 0.0540 N.am 1 UNK -0.2824 4 O1 -5.9750 0.4370 0.0610 O.2 1 UNK -0.2241 5 C1 -5.3360 3.0690 0.0700 C.3 1 UNK 0.0033 6 C2 -1.4120 -0.5260 0.0130 C.2 1 UNK 0.0473 7 N1 -2.3960 0.2920 0.0260 N.2 1 UNK -0.0853 8 C3 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0577 9 C4 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0081 10 C5 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0577 11 H -3.3588 2.2612 0.0455 H 1 UNK 0.1517 12 H1 -6.3074 2.6204 0.0776 H 1 UNK 0.0427 13 H2 -5.2325 3.6811 -0.8015 H 1 UNK 0.0427 14 H3 -5.2147 3.6718 0.9457 H 1 UNK 0.0427 15 H4 -1.5866 -1.5431 0.0100 H 1 UNK 0.0818 16 H5 -0.5364 1.8801 -0.8570 H 1 UNK 0.0236 17 H6 0.9848 1.8965 0.0025 H 1 UNK 0.0236 18 H7 -0.5200 1.8712 0.8902 H 1 UNK 0.0236 19 H8 0.5031 -0.3488 -0.8783 H 1 UNK 0.0354 20 H9 0.2409 -0.1661 2.1223 H 1 UNK 0.0236 21 H10 1.7458 -0.1405 1.2347 H 1 UNK 0.0236 22 H11 0.7567 -1.5809 1.2360 H 1 UNK 0.0236 @BOND 1 9 8 1 2 9 6 1 3 9 10 1 4 6 7 2 5 7 1 1 6 1 2 1 7 2 3 am 8 2 4 2 9 3 5 1 10 3 11 1 11 5 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 8 16 1 16 8 17 1 17 8 18 1 18 9 19 1 19 10 20 1 20 10 21 1 21 10 22 1 @MOLECULE FDBF04565 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0431 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0710 3 C2 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0431 4 S 0.8510 -0.5890 -1.4900 S.O2 1 UNK -0.0315 5 O 0.9730 -2.0030 -1.4170 O.2 1 UNK -0.1744 6 O1 0.2270 -0.0040 -2.6250 O.2 1 UNK -0.1744 7 C3 2.4990 0.1440 -1.2960 C.3 1 UNK 0.0547 8 H -0.5364 1.8801 -0.8570 H 1 UNK 0.0248 9 H1 0.9848 1.8965 0.0025 H 1 UNK 0.0248 10 H2 -0.5200 1.8712 0.8902 H 1 UNK 0.0248 11 H3 -1.0018 -0.3744 0.0097 H 1 UNK 0.0530 12 H4 1.7459 -0.1408 1.2345 H 1 UNK 0.0248 13 H5 0.7564 -1.5809 1.2362 H 1 UNK 0.0248 14 H6 0.2411 -0.1658 2.1223 H 1 UNK 0.0248 15 H7 3.1119 -0.1307 -2.1290 H 1 UNK 0.0464 16 H8 2.9446 -0.2146 -0.3917 H 1 UNK 0.0464 17 H9 2.4126 1.2096 -1.2529 H 1 UNK 0.0464 @BOND 1 6 4 2 2 4 5 2 3 4 7 1 4 4 2 1 5 2 1 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 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF04566 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0352 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.1159 3 C2 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0352 4 C3 -1.4120 -0.5260 0.0130 C.2 1 UNK 0.0228 5 N -2.3960 0.2920 0.0260 N.2 1 UNK -0.3095 6 S 0.8510 -0.5890 -1.4900 S.O2 1 UNK -0.0238 7 O 0.9730 -2.0030 -1.4170 O.2 1 UNK -0.1738 8 O1 0.2270 -0.0040 -2.6250 O.2 1 UNK -0.1738 9 C4 2.4990 0.1440 -1.2960 C.3 1 UNK 0.0554 10 H -0.5364 1.8801 -0.8570 H 1 UNK 0.0254 11 H1 0.9848 1.8965 0.0025 H 1 UNK 0.0254 12 H2 -0.5200 1.8712 0.8902 H 1 UNK 0.0254 13 H3 1.7458 -0.1407 1.2346 H 1 UNK 0.0254 14 H4 0.7565 -1.5809 1.2361 H 1 UNK 0.0254 15 H5 0.2410 -0.1659 2.1223 H 1 UNK 0.0254 16 H6 -1.5866 -1.5431 0.0100 H 1 UNK 0.0798 17 H7 -2.2295 1.2623 0.0288 H 1 UNK 0.1857 18 H8 3.1119 -0.1307 -2.1290 H 1 UNK 0.0464 19 H9 2.9446 -0.2146 -0.3917 H 1 UNK 0.0464 20 H10 2.4126 1.2096 -1.2529 H 1 UNK 0.0464 @BOND 1 8 6 2 2 6 7 2 3 6 9 1 4 6 2 1 5 2 1 1 6 2 4 1 7 2 3 1 8 4 5 2 9 1 10 1 10 1 11 1 11 1 12 1 12 3 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 5 17 1 17 9 18 1 18 9 19 1 19 9 20 1 @MOLECULE FDBF04567 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.8510 -0.5890 -1.4900 S.3 1 UNK -0.1058 2 O 0.9730 -2.0030 -1.4170 O.3 1 UNK -0.2810 3 O1 0.2270 -0.0040 -2.6250 O.3 1 UNK -0.2810 4 C 2.4990 0.1440 -1.2960 C.3 1 UNK 0.0464 5 H 0.0979 -2.4087 -1.5194 H 1 UNK 0.2417 6 H1 -0.6566 -0.3869 -2.7414 H 1 UNK 0.2417 7 H2 2.9828 -0.2866 -0.4443 H 1 UNK 0.0459 8 H3 2.4052 1.2007 -1.1566 H 1 UNK 0.0459 9 H4 3.0810 -0.0498 -2.1727 H 1 UNK 0.0459 @BOND 1 1 2 1 2 1 3 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 FDBF04568 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7310 -2.8500 6.3540 C.3 1 UNK -0.0471 2 C1 5.5860 -3.7870 8.4410 C.2 1 UNK -0.1029 3 C2 4.5450 -3.4050 7.7430 C.2 1 UNK -0.0942 4 H 3.7775 -2.5936 5.9417 H 1 UNK 0.0272 5 H1 5.2006 -3.5862 5.7357 H 1 UNK 0.0272 6 H2 5.3469 -1.9762 6.3986 H 1 UNK 0.0272 7 H3 5.4584 -4.1670 9.3920 H 1 UNK 0.0532 8 H4 6.5335 -3.7079 8.0398 H 1 UNK 0.0532 9 H5 3.5975 -3.4841 8.1443 H 1 UNK 0.0564 @BOND 1 1 3 1 2 3 2 2 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 FDBF04569 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7310 -2.8500 6.3540 C.3 1 UNK -0.0363 2 C1 3.8900 -3.6370 5.3820 C.2 1 UNK -0.0055 3 C2 4.3220 -4.8810 4.7560 C.2 1 UNK 0.1629 4 C3 3.1990 -5.3530 3.8570 C.3 1 UNK 0.0512 5 C4 2.1110 -4.2770 4.0190 C.3 1 UNK 0.1312 6 C5 2.6760 -3.2740 4.9940 C.2 1 UNK -0.0261 7 O 5.3850 -5.4400 4.9290 O.2 1 UNK -0.2923 8 C6 1.9600 -2.0330 5.4610 C.3 1 UNK -0.0397 9 O1 0.8960 -4.8670 4.5530 O.3 1 UNK -0.4586 10 C7 -0.0310 -5.2610 3.6660 C.2 1 UNK 0.2948 11 O2 0.1660 -5.1180 2.4830 O.2 1 UNK -0.2546 12 H 5.6653 -3.3498 6.5033 H 1 UNK 0.0279 13 H1 4.2157 -2.7704 7.2884 H 1 UNK 0.0279 14 H2 4.9091 -1.8711 5.9604 H 1 UNK 0.0279 15 H3 3.5261 -5.4123 2.8399 H 1 UNK 0.0385 16 H4 2.8505 -6.3314 4.1144 H 1 UNK 0.0385 17 H5 1.8587 -3.8233 3.0834 H 1 UNK 0.0786 18 H6 0.9983 -1.9794 4.9951 H 1 UNK 0.0276 19 H7 2.5333 -1.1693 5.1959 H 1 UNK 0.0276 20 H8 1.8400 -2.0690 6.5236 H 1 UNK 0.0276 21 H9 -0.9120 -5.6861 3.9948 H 1 UNK 0.1512 @BOND 1 11 10 2 2 10 9 1 3 4 5 1 4 4 3 1 5 5 9 1 6 5 6 1 7 3 7 2 8 3 2 1 9 6 2 2 10 6 8 1 11 2 1 1 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 8 18 1 19 8 19 1 20 8 20 1 21 10 21 1 @MOLECULE FDBF04570 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3170 -5.8820 4.1460 C.3 1 UNK 0.0621 2 C1 -1.2230 -7.2140 4.8930 C.3 1 UNK -0.0212 3 C2 -1.7740 -7.1740 3.4660 C.3 1 UNK -0.0337 4 C3 0.1700 -7.8140 5.0950 C.3 1 UNK -0.0590 5 C4 -2.2180 -7.4600 6.0290 C.3 1 UNK -0.0590 6 C5 3.8900 -3.6370 5.3820 C.2 1 UNK -0.0166 7 C6 4.3220 -4.8810 4.7560 C.2 1 UNK 0.1600 8 C7 3.1990 -5.3530 3.8570 C.3 1 UNK 0.0509 9 C8 2.1110 -4.2770 4.0190 C.3 1 UNK 0.1312 10 C9 2.6760 -3.2740 4.9940 C.2 1 UNK -0.0290 11 O 5.3850 -5.4400 4.9290 O.2 1 UNK -0.2925 12 C10 1.9600 -2.0330 5.4610 C.3 1 UNK -0.0399 13 O1 0.8960 -4.8670 4.5530 O.3 1 UNK -0.4562 14 C11 -0.0310 -5.2610 3.6660 C.2 1 UNK 0.3113 15 O2 0.1660 -5.1180 2.4830 O.2 1 UNK -0.2505 16 H -1.7664 -4.9319 4.3464 H 1 UNK 0.0419 17 H1 -1.2028 -7.5855 2.6602 H 1 UNK 0.0279 18 H2 -2.6764 -7.5022 2.9939 H 1 UNK 0.0279 19 H3 0.7831 -7.5852 4.2484 H 1 UNK 0.0235 20 H4 0.0892 -8.8757 5.2003 H 1 UNK 0.0235 21 H5 0.6118 -7.4007 5.9775 H 1 UNK 0.0235 22 H6 -3.1544 -7.0015 5.7885 H 1 UNK 0.0235 23 H7 -1.8364 -7.0377 6.9351 H 1 UNK 0.0235 24 H8 -2.3590 -8.5128 6.1579 H 1 UNK 0.0235 25 H9 4.4642 -3.1004 6.0509 H 1 UNK 0.0653 26 H10 3.5261 -5.4123 2.8399 H 1 UNK 0.0384 27 H11 2.8505 -6.3314 4.1144 H 1 UNK 0.0384 28 H12 1.8587 -3.8233 3.0834 H 1 UNK 0.0786 29 H13 0.9983 -1.9794 4.9951 H 1 UNK 0.0276 30 H14 2.5333 -1.1693 5.1959 H 1 UNK 0.0276 31 H15 1.8400 -2.0690 6.5236 H 1 UNK 0.0276 @BOND 1 15 14 2 2 3 1 1 3 3 2 1 4 14 1 1 5 14 13 1 6 8 9 1 7 8 7 1 8 9 13 1 9 9 10 1 10 1 2 1 11 7 11 2 12 7 6 1 13 2 4 1 14 2 5 1 15 10 6 2 16 10 12 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 5 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 12 29 1 31 12 30 1 32 12 31 1 @MOLECULE FDBF04571 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9040 -7.7280 2.3680 C.2 1 UNK -0.0817 2 C1 -1.3280 -8.7310 1.6390 C.2 1 UNK -0.0793 3 C2 -2.6860 -9.3310 1.9000 C.3 1 UNK -0.0440 4 C3 -0.4580 -9.2850 0.5410 C.3 1 UNK -0.0440 5 C4 -1.3170 -5.8820 4.1460 C.3 1 UNK -0.0406 6 C5 -1.2230 -7.2140 4.8930 C.3 1 UNK -0.0281 7 C6 -1.7740 -7.1740 3.4660 C.3 1 UNK -0.0170 8 C7 0.1700 -7.8140 5.0950 C.3 1 UNK -0.0593 9 C8 -2.2180 -7.4600 6.0290 C.3 1 UNK -0.0593 10 H 0.0260 -7.3176 2.1899 H 1 UNK 0.0574 11 H1 -2.8597 -10.1327 1.2130 H 1 UNK 0.0274 12 H2 -3.4381 -8.5811 1.7705 H 1 UNK 0.0274 13 H3 -2.7241 -9.7051 2.9017 H 1 UNK 0.0274 14 H4 -0.9654 -10.0936 0.0576 H 1 UNK 0.0274 15 H5 0.4611 -9.6395 0.9588 H 1 UNK 0.0274 16 H6 -0.2518 -8.5154 -0.1732 H 1 UNK 0.0274 17 H7 -2.0386 -5.1507 4.4450 H 1 UNK 0.0276 18 H8 -0.6272 -5.1014 3.9014 H 1 UNK 0.0276 19 H9 -2.6758 -7.5027 2.9932 H 1 UNK 0.0348 20 H10 0.7831 -7.5852 4.2484 H 1 UNK 0.0235 21 H11 0.0892 -8.8757 5.2003 H 1 UNK 0.0235 22 H12 0.6118 -7.4007 5.9775 H 1 UNK 0.0235 23 H13 -3.1544 -7.0015 5.7885 H 1 UNK 0.0235 24 H14 -1.8364 -7.0377 6.9351 H 1 UNK 0.0235 25 H15 -2.3590 -8.5128 6.1579 H 1 UNK 0.0235 @BOND 1 4 2 1 2 2 3 1 3 2 1 2 4 1 7 1 5 7 5 1 6 7 6 1 7 5 6 1 8 6 8 1 9 6 9 1 10 1 10 1 11 3 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 5 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 FDBF04572 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7310 -2.8500 6.3540 C.3 1 UNK -0.0363 2 C1 -1.3170 -5.8820 4.1460 C.3 1 UNK 0.0621 3 C2 -1.2230 -7.2140 4.8930 C.3 1 UNK -0.0212 4 C3 -1.7740 -7.1740 3.4660 C.3 1 UNK -0.0337 5 C4 0.1700 -7.8140 5.0950 C.3 1 UNK -0.0590 6 C5 -2.2180 -7.4600 6.0290 C.3 1 UNK -0.0590 7 C6 3.8900 -3.6370 5.3820 C.2 1 UNK -0.0055 8 C7 4.3220 -4.8810 4.7560 C.2 1 UNK 0.1629 9 C8 3.1990 -5.3530 3.8570 C.3 1 UNK 0.0512 10 C9 2.1110 -4.2770 4.0190 C.3 1 UNK 0.1315 11 C10 2.6760 -3.2740 4.9940 C.2 1 UNK -0.0261 12 O 5.3850 -5.4400 4.9290 O.2 1 UNK -0.2923 13 C11 1.9600 -2.0330 5.4610 C.3 1 UNK -0.0397 14 O1 0.8960 -4.8670 4.5530 O.3 1 UNK -0.4562 15 C12 -0.0310 -5.2610 3.6660 C.2 1 UNK 0.3113 16 O2 0.1660 -5.1180 2.4830 O.2 1 UNK -0.2505 17 H 5.6653 -3.3498 6.5033 H 1 UNK 0.0279 18 H1 4.2157 -2.7704 7.2884 H 1 UNK 0.0279 19 H2 4.9091 -1.8711 5.9604 H 1 UNK 0.0279 20 H3 -1.7664 -4.9319 4.3464 H 1 UNK 0.0419 21 H4 -1.2028 -7.5855 2.6602 H 1 UNK 0.0279 22 H5 -2.6764 -7.5022 2.9939 H 1 UNK 0.0279 23 H6 0.7831 -7.5852 4.2484 H 1 UNK 0.0235 24 H7 0.0892 -8.8757 5.2003 H 1 UNK 0.0235 25 H8 0.6118 -7.4007 5.9775 H 1 UNK 0.0235 26 H9 -3.1544 -7.0015 5.7885 H 1 UNK 0.0235 27 H10 -1.8364 -7.0377 6.9351 H 1 UNK 0.0235 28 H11 -2.3590 -8.5128 6.1579 H 1 UNK 0.0235 29 H12 3.5261 -5.4123 2.8399 H 1 UNK 0.0385 30 H13 2.8505 -6.3314 4.1144 H 1 UNK 0.0385 31 H14 1.8587 -3.8233 3.0834 H 1 UNK 0.0786 32 H15 0.9983 -1.9794 4.9951 H 1 UNK 0.0276 33 H16 2.5333 -1.1693 5.1959 H 1 UNK 0.0276 34 H17 1.8400 -2.0690 6.5236 H 1 UNK 0.0276 @BOND 1 16 15 2 2 4 2 1 3 4 3 1 4 15 2 1 5 15 14 1 6 9 10 1 7 9 8 1 8 10 14 1 9 10 11 1 10 2 3 1 11 8 12 2 12 8 7 1 13 3 5 1 14 3 6 1 15 11 7 2 16 11 13 1 17 7 1 1 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 4 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 5 25 1 27 6 26 1 28 6 27 1 29 6 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 13 32 1 34 13 33 1 35 13 34 1 @MOLECULE FDBF04573 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8900 -3.6370 5.3820 C.2 1 UNK -0.0166 2 C1 4.3220 -4.8810 4.7560 C.2 1 UNK 0.1600 3 C2 3.1990 -5.3530 3.8570 C.3 1 UNK 0.0509 4 C3 2.1110 -4.2770 4.0190 C.3 1 UNK 0.1310 5 C4 2.6760 -3.2740 4.9940 C.2 1 UNK -0.0290 6 O 5.3850 -5.4400 4.9290 O.2 1 UNK -0.2925 7 C5 1.9600 -2.0330 5.4610 C.3 1 UNK -0.0399 8 O1 0.8960 -4.8670 4.5530 O.3 1 UNK -0.4587 9 C6 -0.0310 -5.2610 3.6660 C.2 1 UNK 0.2948 10 O2 0.1660 -5.1180 2.4830 O.2 1 UNK -0.2546 11 H 4.4642 -3.1004 6.0509 H 1 UNK 0.0653 12 H1 2.8371 -6.3095 4.1716 H 1 UNK 0.0384 13 H2 3.5098 -5.4729 2.8402 H 1 UNK 0.0384 14 H3 1.8587 -3.8233 3.0834 H 1 UNK 0.0786 15 H4 2.5827 -1.4992 6.1482 H 1 UNK 0.0276 16 H5 1.0476 -2.3092 5.9470 H 1 UNK 0.0276 17 H6 1.7412 -1.4094 4.6194 H 1 UNK 0.0276 18 H7 -0.9120 -5.6861 3.9948 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 5 2 3 2 3 1 4 2 6 2 5 3 4 1 6 4 5 1 7 4 8 1 8 5 7 1 9 8 9 1 10 9 10 2 11 1 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 7 15 1 16 7 16 1 17 7 17 1 18 9 18 1 @MOLECULE FDBF04574 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3170 -5.8820 4.1460 C.3 1 UNK -0.0474 2 C1 -1.2230 -7.2140 4.8930 C.3 1 UNK -0.0348 3 C2 -1.7740 -7.1740 3.4660 C.3 1 UNK -0.0474 4 C3 0.1700 -7.8140 5.0950 C.3 1 UNK -0.0598 5 C4 -2.2180 -7.4600 6.0290 C.3 1 UNK -0.0598 6 H -0.4262 -5.3898 3.8158 H 1 UNK 0.0271 7 H1 -1.7674 -4.9323 4.3464 H 1 UNK 0.0271 8 H2 -1.2028 -7.5855 2.6602 H 1 UNK 0.0271 9 H3 -2.6764 -7.5022 2.9939 H 1 UNK 0.0271 10 H4 0.7831 -7.5852 4.2484 H 1 UNK 0.0235 11 H5 0.0892 -8.8757 5.2003 H 1 UNK 0.0235 12 H6 0.6118 -7.4007 5.9775 H 1 UNK 0.0235 13 H7 -3.1544 -7.0015 5.7885 H 1 UNK 0.0235 14 H8 -1.8364 -7.0377 6.9351 H 1 UNK 0.0235 15 H9 -2.3590 -8.5128 6.1579 H 1 UNK 0.0235 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 2 4 1 5 2 5 1 6 1 6 1 7 1 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 FDBF04575 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9040 -7.7280 2.3680 C.2 1 UNK -0.1000 2 C1 -1.3280 -8.7310 1.6390 C.2 1 UNK -0.0828 3 C2 -2.6860 -9.3310 1.9000 C.3 1 UNK -0.0443 4 C3 -0.4580 -9.2850 0.5410 C.3 1 UNK -0.0443 5 H -1.5001 -7.3486 3.1202 H 1 UNK 0.0534 6 H1 0.0260 -7.3176 2.1899 H 1 UNK 0.0534 7 H2 -3.1552 -8.8127 2.7100 H 1 UNK 0.0274 8 H3 -2.5764 -10.3647 2.1538 H 1 UNK 0.0274 9 H4 -3.2903 -9.2416 1.0215 H 1 UNK 0.0274 10 H5 0.4610 -8.7382 0.5040 H 1 UNK 0.0274 11 H6 -0.9655 -9.1936 -0.3966 H 1 UNK 0.0274 12 H7 -0.2516 -10.3167 0.7357 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 FDBF04576 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0160 1.3060 0.0090 C.2 1 UNK -0.1019 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0816 3 C2 1.3170 -0.7400 -0.0150 C.3 1 UNK 0.0085 4 S 1.5070 -1.6740 1.5290 S.3 1 UNK -0.1742 5 H -0.9167 1.8096 0.0206 H 1 UNK 0.0532 6 H1 0.8705 1.8343 0.0029 H 1 UNK 0.0532 7 H2 -0.8846 -0.5321 0.0081 H 1 UNK 0.0574 8 H3 2.1182 -0.0368 -0.1074 H 1 UNK 0.0416 9 H4 1.3374 -1.4149 -0.8451 H 1 UNK 0.0416 10 H5 1.4810 -0.8161 2.5839 H 1 UNK 0.1019 @BOND 1 3 2 1 2 3 4 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 FDBF04577 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2990 -4.0970 2.8850 C.3 1 UNK 0.0065 2 S 1.5070 -1.6740 1.5290 S.3 1 UNK -0.0948 3 S1 0.1100 -3.1630 1.3410 S.3 1 UNK -0.0322 4 O 0.6080 -3.9340 0.2570 O.3 1 UNK -0.3305 5 H -0.3935 -4.9126 2.8955 H 1 UNK 0.0362 6 H1 0.1046 -3.4533 3.7173 H 1 UNK 0.0362 7 H2 1.2974 -4.4759 2.9527 H 1 UNK 0.0362 8 H3 1.4772 -0.8822 0.4236 H 1 UNK 0.1152 9 H4 0.5069 -3.4345 -0.5684 H 1 UNK 0.2272 @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 4 9 1 @MOLECULE FDBF04578 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2990 -4.0970 2.8850 C.3 1 UNK 0.0374 2 C1 -0.6760 -5.2450 2.9000 C.2 1 UNK -0.0792 3 C2 -0.2350 -6.4790 2.8860 C.2 1 UNK -0.1018 4 S 0.1100 -3.1630 1.3410 S.3 1 UNK -0.0073 5 O 0.6080 -3.9340 0.2570 O.3 1 UNK -0.3286 6 H 0.1048 -3.4532 3.7173 H 1 UNK 0.0441 7 H1 1.2973 -4.4761 2.9526 H 1 UNK 0.0441 8 H2 -1.6910 -5.0599 2.9213 H 1 UNK 0.0575 9 H3 0.7801 -6.6640 2.8647 H 1 UNK 0.0532 10 H4 -0.9028 -7.2658 2.8963 H 1 UNK 0.0532 11 H5 0.5069 -3.4345 -0.5684 H 1 UNK 0.2273 @BOND 1 5 4 1 2 4 1 1 3 1 2 1 4 3 2 2 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 5 11 1 @MOLECULE FDBF04579 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2990 -4.0970 2.8850 C.3 1 UNK 0.0067 2 C1 1.3170 -0.7400 -0.0150 C.3 1 UNK -0.0066 3 S 1.5070 -1.6740 1.5290 S.3 1 UNK -0.0810 4 S1 0.1100 -3.1630 1.3410 S.3 1 UNK -0.0294 5 O 0.6080 -3.9340 0.2570 O.3 1 UNK -0.3303 6 H -0.3935 -4.9126 2.8955 H 1 UNK 0.0362 7 H1 0.1046 -3.4533 3.7173 H 1 UNK 0.0362 8 H2 1.2974 -4.4759 2.9527 H 1 UNK 0.0362 9 H3 2.0093 0.0758 -0.0259 H 1 UNK 0.0349 10 H4 0.3185 -0.3613 -0.0822 H 1 UNK 0.0349 11 H5 1.5111 -1.3837 -0.8474 H 1 UNK 0.0349 12 H6 0.5069 -3.4345 -0.5684 H 1 UNK 0.2273 @BOND 1 2 3 1 2 5 4 1 3 4 3 1 4 4 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 5 12 1 @MOLECULE FDBF04580 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2990 -4.0970 2.8850 C.3 1 UNK 0.0360 2 C1 -0.6760 -5.2450 2.9000 C.2 1 UNK -0.0793 3 C2 -0.2350 -6.4790 2.8860 C.2 1 UNK -0.1018 4 S 1.5070 -1.6740 1.5290 S.3 1 UNK -0.0943 5 S1 0.1100 -3.1630 1.3410 S.3 1 UNK -0.0253 6 O 0.6080 -3.9340 0.2570 O.3 1 UNK -0.3299 7 H 0.1048 -3.4532 3.7173 H 1 UNK 0.0441 8 H1 1.2973 -4.4761 2.9526 H 1 UNK 0.0441 9 H2 -1.6910 -5.0599 2.9213 H 1 UNK 0.0575 10 H3 0.7801 -6.6640 2.8647 H 1 UNK 0.0532 11 H4 -0.9028 -7.2658 2.8963 H 1 UNK 0.0532 12 H5 1.4772 -0.8822 0.4236 H 1 UNK 0.1152 13 H6 0.5069 -3.4345 -0.5684 H 1 UNK 0.2273 @BOND 1 6 5 1 2 5 4 1 3 5 1 1 4 1 2 1 5 3 2 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 6 13 1 @MOLECULE FDBF04581 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2990 -4.0970 2.8850 C.3 1 UNK 0.0067 2 C1 -0.0160 1.3060 0.0090 C.2 1 UNK -0.1018 3 C2 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0805 4 C3 1.3170 -0.7400 -0.0150 C.3 1 UNK 0.0230 5 S 1.5070 -1.6740 1.5290 S.3 1 UNK -0.0735 6 S1 0.1100 -3.1630 1.3410 S.3 1 UNK -0.0289 7 O 0.6080 -3.9340 0.2570 O.3 1 UNK -0.3303 8 H -0.3935 -4.9126 2.8955 H 1 UNK 0.0362 9 H1 0.1046 -3.4533 3.7173 H 1 UNK 0.0362 10 H2 1.2974 -4.4759 2.9527 H 1 UNK 0.0362 11 H3 -0.9167 1.8096 0.0206 H 1 UNK 0.0532 12 H4 0.8705 1.8343 0.0029 H 1 UNK 0.0532 13 H5 -0.8846 -0.5321 0.0081 H 1 UNK 0.0575 14 H6 2.1182 -0.0368 -0.1074 H 1 UNK 0.0428 15 H7 1.3374 -1.4149 -0.8451 H 1 UNK 0.0428 16 H8 0.5069 -3.4345 -0.5684 H 1 UNK 0.2273 @BOND 1 4 3 1 2 4 5 1 3 3 2 2 4 7 6 1 5 6 5 1 6 6 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 7 16 1 @MOLECULE FDBF04582 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2990 -4.0970 2.8850 C.3 1 UNK 0.0362 2 C1 -0.6760 -5.2450 2.9000 C.2 1 UNK -0.0793 3 C2 -0.2350 -6.4790 2.8860 C.2 1 UNK -0.1018 4 C3 1.3170 -0.7400 -0.0150 C.3 1 UNK -0.0066 5 S 1.5070 -1.6740 1.5290 S.3 1 UNK -0.0804 6 S1 0.1100 -3.1630 1.3410 S.3 1 UNK -0.0225 7 O 0.6080 -3.9340 0.2570 O.3 1 UNK -0.3297 8 H 0.1048 -3.4532 3.7173 H 1 UNK 0.0441 9 H1 1.2973 -4.4761 2.9526 H 1 UNK 0.0441 10 H2 -1.6910 -5.0599 2.9213 H 1 UNK 0.0575 11 H3 0.7801 -6.6640 2.8647 H 1 UNK 0.0532 12 H4 -0.9028 -7.2658 2.8963 H 1 UNK 0.0532 13 H5 2.0093 0.0758 -0.0259 H 1 UNK 0.0349 14 H6 0.3185 -0.3613 -0.0822 H 1 UNK 0.0349 15 H7 1.5111 -1.3837 -0.8474 H 1 UNK 0.0349 16 H8 0.5069 -3.4345 -0.5684 H 1 UNK 0.2273 @BOND 1 4 5 1 2 7 6 1 3 6 5 1 4 6 1 1 5 1 2 1 6 3 2 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 FDBF04584 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1430 1.0140 2.3040 C.3 1 UNK -0.0008 2 C1 -1.2490 1.1920 2.9150 C.3 1 UNK 0.0502 3 O -1.5830 2.5820 2.9400 O.3 1 UNK -0.3770 4 C2 -0.6960 3.3820 3.7240 C.3 1 UNK 0.0760 5 C3 0.7180 3.2910 3.1450 C.3 1 UNK 0.1043 6 C4 1.1570 1.8240 3.1180 C.3 1 UNK 0.0853 7 O1 1.6180 4.0440 3.9610 O.3 1 UNK -0.3870 8 O2 1.2160 1.3160 4.4520 O.3 1 UNK -0.3891 9 H 0.1369 1.3615 1.2920 H 1 UNK 0.0313 10 H1 0.4133 -0.0212 2.3202 H 1 UNK 0.0313 11 H2 -1.2527 0.8060 3.9130 H 1 UNK 0.0560 12 H3 -1.9681 0.6624 2.3257 H 1 UNK 0.0560 13 H4 -0.6920 3.0260 4.7330 H 1 UNK 0.0586 14 H5 -1.0241 4.4003 3.7068 H 1 UNK 0.0586 15 H6 0.7260 3.6874 2.1512 H 1 UNK 0.0642 16 H7 2.1254 1.7455 2.6697 H 1 UNK 0.0620 17 H8 1.6128 3.6867 4.8628 H 1 UNK 0.2100 18 H9 0.3402 1.3849 4.8632 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 6 1 7 5 7 1 8 6 8 1 9 1 9 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 6 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF04585 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5100 0.4210 2.7180 C.3 1 UNK -0.0015 2 C1 -4.3790 1.5560 2.1670 C.3 1 UNK 0.0777 3 C2 -5.7920 1.4300 2.7460 C.3 1 UNK 0.0723 4 C3 -6.3550 0.0480 2.4050 C.3 1 UNK 0.0684 5 O -5.4830 -0.9600 2.9200 O.3 1 UNK -0.3778 6 C4 -4.1610 -0.9220 2.3780 C.3 1 UNK 0.0501 7 O1 -4.4370 1.4660 0.7430 O.3 1 UNK -0.3898 8 N -6.6530 2.4650 2.1700 N.am 1 UNK -0.3080 9 C5 -7.2250 3.3300 2.9370 C.2 1 UNK 0.2103 10 O2 -7.0300 3.2820 4.2710 O.2 1 UNK -0.2761 11 C6 -8.1110 4.3960 2.3440 C.3 1 UNK 0.0122 12 H -3.4249 0.5187 3.7801 H 1 UNK 0.0313 13 H1 -2.5352 0.4692 2.2794 H 1 UNK 0.0313 14 H2 -3.9577 2.4999 2.4436 H 1 UNK 0.0613 15 H3 -5.7561 1.5516 3.8085 H 1 UNK 0.0546 16 H4 -6.4308 -0.0544 1.3426 H 1 UNK 0.0579 17 H5 -7.3251 -0.0608 2.8431 H 1 UNK 0.0579 18 H6 -3.5802 -1.7166 2.7978 H 1 UNK 0.0560 19 H7 -4.2072 -1.0377 1.3153 H 1 UNK 0.0560 20 H8 -4.8186 0.6113 0.4883 H 1 UNK 0.2099 21 H9 -6.7954 2.5006 1.1965 H 1 UNK 0.1491 22 H10 -8.1475 4.2788 1.2811 H 1 UNK 0.0322 23 H11 -7.7164 5.3614 2.5831 H 1 UNK 0.0322 24 H12 -9.0980 4.3043 2.7470 H 1 UNK 0.0322 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 1 9 8 9 am 10 9 11 1 11 9 10 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 6 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF04586 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.3140 -1.3130 2.6390 C.3 1 UNK -0.0189 2 C1 -8.0010 -2.3980 3.6780 C.3 1 UNK 0.1002 3 C2 -9.3360 -2.8400 4.2940 C.3 1 UNK 0.0330 4 C3 -10.4420 -2.3410 3.3220 C.3 1 UNK 0.1089 5 C4 -9.8340 -1.0990 2.6440 C.3 1 UNK -0.0185 6 O -11.4630 -1.8980 4.2430 O.3 1 UNK -0.3314 7 C5 -10.8180 -1.5610 5.4040 C.3 1 UNK 0.0739 8 N -9.6210 -2.0550 5.5080 N.4 1 UNK 0.2528 9 O1 -7.3640 -3.5130 3.0490 O.3 1 UNK -0.3861 10 H -7.9925 -1.6313 1.6694 H 1 UNK 0.0293 11 H1 -7.8032 -0.4033 2.8765 H 1 UNK 0.0293 12 H2 -7.3410 -2.0191 4.4301 H 1 UNK 0.0651 13 H3 -9.3035 -3.8931 4.4809 H 1 UNK 0.0903 14 H4 -10.7953 -3.0416 2.5945 H 1 UNK 0.0655 15 H5 -10.1988 -1.0076 1.6423 H 1 UNK 0.0293 16 H6 -10.0992 -0.2024 3.1642 H 1 UNK 0.0293 17 H7 -11.4010 -1.9165 6.2278 H 1 UNK 0.1148 18 H8 -10.7133 -0.4961 5.4011 H 1 UNK 0.1148 19 H9 -8.9424 -1.2986 5.5966 H 1 UNK 0.2043 20 H10 -9.5576 -2.6503 6.3338 H 1 UNK 0.2043 21 H11 -7.9465 -3.8728 2.3619 H 1 UNK 0.2100 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 6 1 9 6 7 1 10 7 8 1 11 1 10 1 12 1 11 1 13 2 12 1 14 3 13 1 15 4 14 1 16 5 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 @MOLECULE FDBF04587 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8710 -2.2970 1.2640 N.pl3 1 UNK -0.3576 2 C 3.1720 -2.7880 1.1030 C.ar 1 UNK 0.0304 3 C1 4.1020 -2.6380 2.1240 C.ar 1 UNK -0.0296 4 C2 5.3830 -3.1290 1.9660 C.ar 1 UNK -0.0571 5 C3 5.7450 -3.7600 0.7850 C.ar 1 UNK -0.0611 6 C4 4.8180 -3.9040 -0.2370 C.ar 1 UNK -0.0571 7 C5 3.5340 -3.4200 -0.0790 C.ar 1 UNK -0.0296 8 C6 2.5270 -3.5760 -1.1890 C.3 1 UNK -0.0380 9 C7 3.7100 -1.9530 3.4070 C.3 1 UNK -0.0380 10 H 1.2117 -2.4032 0.5406 H 1 UNK 0.1423 11 H1 1.6153 -1.8455 2.1007 H 1 UNK 0.1423 12 H2 6.0718 -3.0263 2.7276 H 1 UNK 0.0621 13 H3 6.7040 -4.1224 0.6666 H 1 UNK 0.0618 14 H4 5.0879 -4.3730 -1.1158 H 1 UNK 0.0621 15 H5 2.9816 -4.0829 -2.0144 H 1 UNK 0.0278 16 H6 2.1915 -2.6102 -1.5045 H 1 UNK 0.0278 17 H7 1.6928 -4.1457 -0.8363 H 1 UNK 0.0278 18 H8 2.6880 -1.6417 3.3473 H 1 UNK 0.0278 19 H9 4.3349 -1.0980 3.5602 H 1 UNK 0.0278 20 H10 3.8287 -2.6326 4.2249 H 1 UNK 0.0278 @BOND 1 8 7 1 2 6 7 ar 3 6 5 ar 4 7 2 ar 5 5 4 ar 6 2 1 1 7 2 3 ar 8 4 3 ar 9 3 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 FDBF04588 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.0080 -4.2380 0.6290 O.3 1 UNK -0.4115 2 C 7.8610 -3.5340 -0.1470 C.2 1 UNK 0.4053 3 N 7.4990 -2.3850 -0.6330 N.am 1 UNK -0.2839 4 O1 9.0900 -4.0240 -0.4160 O.2 1 UNK -0.2260 5 C1 8.4240 -1.6220 -1.4740 C.3 1 UNK 0.0032 6 C2 3.1720 -2.7880 1.1030 C.ar 1 UNK -0.0557 7 C3 4.1020 -2.6380 2.1240 C.ar 1 UNK -0.0467 8 C4 5.3830 -3.1290 1.9660 C.ar 1 UNK -0.0162 9 C5 5.7450 -3.7600 0.7850 C.ar 1 UNK 0.1337 10 C6 4.8180 -3.9040 -0.2370 C.ar 1 UNK -0.0162 11 C7 3.5340 -3.4200 -0.0790 C.ar 1 UNK -0.0467 12 C8 2.5270 -3.5760 -1.1890 C.3 1 UNK -0.0396 13 C9 3.7100 -1.9530 3.4070 C.3 1 UNK -0.0396 14 H 6.6032 -2.0272 -0.4361 H 1 UNK 0.1517 15 H1 9.3413 -2.1632 -1.5772 H 1 UNK 0.0427 16 H2 8.6189 -0.6730 -1.0198 H 1 UNK 0.0427 17 H3 7.9876 -1.4724 -2.4394 H 1 UNK 0.0427 18 H4 2.2117 -2.4295 1.2232 H 1 UNK 0.0623 19 H5 6.0718 -3.0263 2.7276 H 1 UNK 0.0657 20 H6 5.0879 -4.3730 -1.1158 H 1 UNK 0.0657 21 H7 2.9816 -4.0829 -2.0144 H 1 UNK 0.0278 22 H8 2.1915 -2.6102 -1.5045 H 1 UNK 0.0278 23 H9 1.6928 -4.1457 -0.8363 H 1 UNK 0.0278 24 H10 2.6880 -1.6417 3.3473 H 1 UNK 0.0278 25 H11 4.3349 -1.0980 3.5602 H 1 UNK 0.0278 26 H12 3.8287 -2.6326 4.2249 H 1 UNK 0.0278 @BOND 1 5 3 1 2 12 11 1 3 3 2 am 4 4 2 2 5 10 11 ar 6 10 9 ar 7 2 1 1 8 11 6 ar 9 1 9 1 10 9 8 ar 11 6 7 ar 12 8 7 ar 13 7 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 12 21 1 22 12 22 1 23 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBF04589 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8710 -2.2970 1.2640 N.4 1 UNK 0.2214 2 C 0.1320 0.5820 0.4130 C.2 1 UNK -0.0977 3 C1 0.2000 -0.7250 0.4640 C.2 1 UNK -0.0467 4 C2 1.4950 -1.4250 0.1430 C.3 1 UNK -0.0168 5 H 2.7477 -2.7710 1.0468 H 1 UNK 0.1997 6 H1 1.1384 -2.9902 1.4161 H 1 UNK 0.1997 7 H2 1.9880 -1.7353 2.1073 H 1 UNK 0.1997 8 H3 -0.7550 1.0615 0.6329 H 1 UNK 0.0534 9 H4 0.9654 1.1323 0.1530 H 1 UNK 0.0534 10 H5 -0.6334 -1.2753 0.7240 H 1 UNK 0.0619 11 H6 2.2635 -0.6978 -0.0166 H 1 UNK 0.0860 12 H7 1.3723 -2.0142 -0.7417 H 1 UNK 0.0860 @BOND 1 4 3 1 2 4 1 1 3 2 3 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 FDBF04590 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8710 -2.2970 1.2640 N.pl3 1 UNK -0.3465 2 C 1.4950 -1.4250 0.1430 C.3 1 UNK -0.0024 3 C1 3.1720 -2.7880 1.1030 C.ar 1 UNK 0.0328 4 C2 4.1020 -2.6380 2.1240 C.ar 1 UNK -0.0294 5 C3 5.3830 -3.1290 1.9660 C.ar 1 UNK -0.0571 6 C4 5.7450 -3.7600 0.7850 C.ar 1 UNK -0.0611 7 C5 4.8180 -3.9040 -0.2370 C.ar 1 UNK -0.0571 8 C6 3.5340 -3.4200 -0.0790 C.ar 1 UNK -0.0294 9 C7 2.5270 -3.5760 -1.1890 C.3 1 UNK -0.0380 10 C8 3.7100 -1.9530 3.4070 C.3 1 UNK -0.0380 11 H 1.2858 -2.5080 2.0270 H 1 UNK 0.1458 12 H1 2.3089 -1.3625 -0.5488 H 1 UNK 0.0425 13 H2 1.2655 -0.4476 0.5129 H 1 UNK 0.0425 14 H3 0.6368 -1.8298 -0.3515 H 1 UNK 0.0425 15 H4 6.0718 -3.0263 2.7276 H 1 UNK 0.0621 16 H5 6.7040 -4.1224 0.6666 H 1 UNK 0.0618 17 H6 5.0879 -4.3730 -1.1158 H 1 UNK 0.0621 18 H7 2.9816 -4.0829 -2.0144 H 1 UNK 0.0278 19 H8 2.1915 -2.6102 -1.5045 H 1 UNK 0.0278 20 H9 1.6928 -4.1457 -0.8363 H 1 UNK 0.0278 21 H10 2.6880 -1.6417 3.3473 H 1 UNK 0.0278 22 H11 4.3349 -1.0980 3.5602 H 1 UNK 0.0278 23 H12 3.8287 -2.6326 4.2249 H 1 UNK 0.0278 @BOND 1 9 8 1 2 7 8 ar 3 7 6 ar 4 8 3 ar 5 2 1 1 6 6 5 ar 7 3 1 1 8 3 4 ar 9 5 4 ar 10 4 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 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 FDBF04591 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8710 -2.2970 1.2640 N.4 1 UNK 0.2277 2 C 0.9100 -3.3960 1.4230 C.3 1 UNK -0.0446 3 C1 0.1320 0.5820 0.4130 C.2 1 UNK -0.0977 4 C2 0.2000 -0.7250 0.4640 C.2 1 UNK -0.0466 5 C3 1.4950 -1.4250 0.1430 C.3 1 UNK -0.0153 6 H 1.8923 -1.7461 2.1222 H 1 UNK 0.2014 7 H1 2.7901 -2.6951 1.0712 H 1 UNK 0.2014 8 H2 -0.0607 -2.9944 1.6261 H 1 UNK 0.0777 9 H3 1.2146 -4.0213 2.2361 H 1 UNK 0.0777 10 H4 0.8760 -3.9731 0.5226 H 1 UNK 0.0777 11 H5 -0.7550 1.0615 0.6329 H 1 UNK 0.0534 12 H6 0.9654 1.1323 0.1530 H 1 UNK 0.0534 13 H7 -0.6334 -1.2753 0.7240 H 1 UNK 0.0619 14 H8 2.2635 -0.6978 -0.0166 H 1 UNK 0.0860 15 H9 1.3723 -2.0142 -0.7417 H 1 UNK 0.0860 @BOND 1 5 4 1 2 5 1 1 3 3 4 2 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 3 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF04592 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8710 -2.2970 1.2640 N.pl3 1 UNK -0.3356 2 C 0.9100 -3.3960 1.4230 C.3 1 UNK 0.0004 3 C1 1.4950 -1.4250 0.1430 C.3 1 UNK 0.0004 4 C2 3.1720 -2.7880 1.1030 C.ar 1 UNK 0.0351 5 C3 4.1020 -2.6380 2.1240 C.ar 1 UNK -0.0292 6 C4 5.3830 -3.1290 1.9660 C.ar 1 UNK -0.0571 7 C5 5.7450 -3.7600 0.7850 C.ar 1 UNK -0.0611 8 C6 4.8180 -3.9040 -0.2370 C.ar 1 UNK -0.0571 9 C7 3.5340 -3.4200 -0.0790 C.ar 1 UNK -0.0292 10 C8 2.5270 -3.5760 -1.1890 C.3 1 UNK -0.0380 11 C9 3.7100 -1.9530 3.4070 C.3 1 UNK -0.0380 12 H -0.0743 -2.9943 1.5440 H 1 UNK 0.0428 13 H1 1.1681 -3.9735 2.2860 H 1 UNK 0.0428 14 H2 0.9360 -4.0209 0.5549 H 1 UNK 0.0428 15 H3 2.2105 -0.6349 0.0502 H 1 UNK 0.0428 16 H4 0.5259 -1.0091 0.3241 H 1 UNK 0.0428 17 H5 1.4747 -1.9959 -0.7617 H 1 UNK 0.0428 18 H6 6.0718 -3.0263 2.7276 H 1 UNK 0.0621 19 H7 6.7040 -4.1224 0.6666 H 1 UNK 0.0618 20 H8 5.0879 -4.3730 -1.1158 H 1 UNK 0.0621 21 H9 2.9816 -4.0829 -2.0144 H 1 UNK 0.0278 22 H10 2.1915 -2.6102 -1.5045 H 1 UNK 0.0278 23 H11 1.6928 -4.1457 -0.8363 H 1 UNK 0.0278 24 H12 2.6880 -1.6417 3.3473 H 1 UNK 0.0278 25 H13 4.3349 -1.0980 3.5602 H 1 UNK 0.0278 26 H14 3.8287 -2.6326 4.2249 H 1 UNK 0.0278 @BOND 1 10 9 1 2 8 9 ar 3 8 7 ar 4 9 4 ar 5 3 1 1 6 7 6 ar 7 4 1 1 8 4 5 ar 9 1 2 1 10 6 5 ar 11 5 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 7 19 1 20 8 20 1 21 10 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 11 26 1 @MOLECULE FDBF04593 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8710 -2.2970 1.2640 N.pl3 1 UNK -0.3465 2 C 1.4950 -1.4250 0.1430 C.3 1 UNK -0.0024 3 O 7.0080 -4.2380 0.6290 O.3 1 UNK -0.4115 4 C1 7.8610 -3.5340 -0.1470 C.2 1 UNK 0.4053 5 N1 7.4990 -2.3850 -0.6330 N.am 1 UNK -0.2839 6 O1 9.0900 -4.0240 -0.4160 O.2 1 UNK -0.2260 7 C2 8.4240 -1.6220 -1.4740 C.3 1 UNK 0.0032 8 C3 3.1720 -2.7880 1.1030 C.ar 1 UNK 0.0330 9 C4 4.1020 -2.6380 2.1240 C.ar 1 UNK -0.0259 10 C5 5.3830 -3.1290 1.9660 C.ar 1 UNK -0.0145 11 C6 5.7450 -3.7600 0.7850 C.ar 1 UNK 0.1338 12 C7 4.8180 -3.9040 -0.2370 C.ar 1 UNK -0.0145 13 C8 3.5340 -3.4200 -0.0790 C.ar 1 UNK -0.0259 14 C9 2.5270 -3.5760 -1.1890 C.3 1 UNK -0.0378 15 C10 3.7100 -1.9530 3.4070 C.3 1 UNK -0.0378 16 H 1.2858 -2.5080 2.0270 H 1 UNK 0.1458 17 H1 2.3089 -1.3625 -0.5488 H 1 UNK 0.0425 18 H2 1.2655 -0.4476 0.5129 H 1 UNK 0.0425 19 H3 0.6368 -1.8298 -0.3515 H 1 UNK 0.0425 20 H4 6.6032 -2.0272 -0.4361 H 1 UNK 0.1517 21 H5 9.3413 -2.1632 -1.5772 H 1 UNK 0.0427 22 H6 8.6189 -0.6730 -1.0198 H 1 UNK 0.0427 23 H7 7.9876 -1.4724 -2.4394 H 1 UNK 0.0427 24 H8 6.0718 -3.0263 2.7276 H 1 UNK 0.0657 25 H9 5.0879 -4.3730 -1.1158 H 1 UNK 0.0657 26 H10 2.9816 -4.0829 -2.0144 H 1 UNK 0.0278 27 H11 2.1915 -2.6102 -1.5045 H 1 UNK 0.0278 28 H12 1.6928 -4.1457 -0.8363 H 1 UNK 0.0278 29 H13 2.6880 -1.6417 3.3473 H 1 UNK 0.0278 30 H14 4.3349 -1.0980 3.5602 H 1 UNK 0.0278 31 H15 3.8287 -2.6326 4.2249 H 1 UNK 0.0278 @BOND 1 7 5 1 2 14 13 1 3 5 4 am 4 6 4 2 5 12 13 ar 6 12 11 ar 7 4 3 1 8 13 8 ar 9 2 1 1 10 3 11 1 11 11 10 ar 12 8 1 1 13 8 9 ar 14 10 9 ar 15 9 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 5 20 1 21 7 21 1 22 7 22 1 23 7 23 1 24 10 24 1 25 12 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 FDBF04594 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.8710 -2.2970 1.2640 N.pl3 1 UNK -0.3356 2 C 0.9100 -3.3960 1.4230 C.3 1 UNK 0.0004 3 C1 1.4950 -1.4250 0.1430 C.3 1 UNK 0.0004 4 O 7.0080 -4.2380 0.6290 O.3 1 UNK -0.4115 5 C2 7.8610 -3.5340 -0.1470 C.2 1 UNK 0.4053 6 N1 7.4990 -2.3850 -0.6330 N.am 1 UNK -0.2839 7 O1 9.0900 -4.0240 -0.4160 O.2 1 UNK -0.2260 8 C3 8.4240 -1.6220 -1.4740 C.3 1 UNK 0.0032 9 C4 3.1720 -2.7880 1.1030 C.ar 1 UNK 0.0353 10 C5 4.1020 -2.6380 2.1240 C.ar 1 UNK -0.0257 11 C6 5.3830 -3.1290 1.9660 C.ar 1 UNK -0.0145 12 C7 5.7450 -3.7600 0.7850 C.ar 1 UNK 0.1338 13 C8 4.8180 -3.9040 -0.2370 C.ar 1 UNK -0.0145 14 C9 3.5340 -3.4200 -0.0790 C.ar 1 UNK -0.0257 15 C10 2.5270 -3.5760 -1.1890 C.3 1 UNK -0.0378 16 C11 3.7100 -1.9530 3.4070 C.3 1 UNK -0.0378 17 H -0.0743 -2.9943 1.5440 H 1 UNK 0.0428 18 H1 1.1681 -3.9735 2.2860 H 1 UNK 0.0428 19 H2 0.9360 -4.0209 0.5549 H 1 UNK 0.0428 20 H3 2.2105 -0.6349 0.0502 H 1 UNK 0.0428 21 H4 0.5259 -1.0091 0.3241 H 1 UNK 0.0428 22 H5 1.4747 -1.9959 -0.7617 H 1 UNK 0.0428 23 H6 6.6032 -2.0272 -0.4361 H 1 UNK 0.1517 24 H7 9.3413 -2.1632 -1.5772 H 1 UNK 0.0427 25 H8 8.6189 -0.6730 -1.0198 H 1 UNK 0.0427 26 H9 7.9876 -1.4724 -2.4394 H 1 UNK 0.0427 27 H10 6.0718 -3.0263 2.7276 H 1 UNK 0.0657 28 H11 5.0879 -4.3730 -1.1158 H 1 UNK 0.0657 29 H12 2.9816 -4.0829 -2.0144 H 1 UNK 0.0278 30 H13 2.1915 -2.6102 -1.5045 H 1 UNK 0.0278 31 H14 1.6928 -4.1457 -0.8363 H 1 UNK 0.0278 32 H15 2.6880 -1.6417 3.3473 H 1 UNK 0.0278 33 H16 4.3349 -1.0980 3.5602 H 1 UNK 0.0278 34 H17 3.8287 -2.6326 4.2249 H 1 UNK 0.0278 @BOND 1 8 6 1 2 15 14 1 3 6 5 am 4 7 5 2 5 13 14 ar 6 13 12 ar 7 5 4 1 8 14 9 ar 9 3 1 1 10 4 12 1 11 12 11 ar 12 9 1 1 13 9 10 ar 14 1 2 1 15 11 10 ar 16 10 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 8 24 1 25 8 25 1 26 8 26 1 27 11 27 1 28 13 28 1 29 15 29 1 30 15 30 1 31 15 31 1 32 16 32 1 33 16 33 1 34 16 34 1 @MOLECULE FDBF04595 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5840 2.6850 0.4330 C.3 1 UNK -0.0587 2 C1 4.5130 1.1740 0.2060 C.3 1 UNK -0.0195 3 C2 4.5300 0.2720 1.4420 C.3 1 UNK 0.0111 4 C3 5.7600 0.3510 0.5350 C.3 1 UNK -0.0063 5 C4 3.6640 0.7240 -0.9850 C.3 1 UNK -0.0587 6 C5 4.6150 0.9400 2.7900 C.2 1 UNK 0.0459 7 O 4.6680 2.1450 2.8650 O.co2 1 UNK -0.5495 8 O1 4.6330 0.1970 3.9080 O.co2 1 UNK -0.5495 9 C6 6.9640 1.0910 1.0580 C.2 1 UNK -0.0501 10 C7 8.1000 1.0460 0.4000 C.2 1 UNK 0.1029 11 Cl 8.2130 0.1340 -1.0730 Cl 1 UNK -0.0708 12 Cl1 9.4870 1.8990 1.0020 Cl 1 UNK -0.0708 13 H 4.5635 3.1888 -0.5108 H 1 UNK 0.0235 14 H1 5.4912 2.9263 0.9465 H 1 UNK 0.0235 15 H2 3.7469 2.9969 1.0220 H 1 UNK 0.0235 16 H3 3.9108 -0.5188 1.8109 H 1 UNK 0.0372 17 H4 6.3579 -0.3618 0.0065 H 1 UNK 0.0355 18 H5 3.7446 1.4437 -1.7727 H 1 UNK 0.0235 19 H6 2.6412 0.6396 -0.6823 H 1 UNK 0.0235 20 H7 4.0126 -0.2260 -1.3328 H 1 UNK 0.0235 21 H8 6.8961 1.6333 1.9334 H 1 UNK 0.0598 @BOND 1 11 10 1 2 5 2 1 3 2 1 1 4 2 4 1 5 2 3 1 6 10 12 1 7 10 9 2 8 4 9 1 9 4 3 1 10 3 6 1 11 6 7 ar 12 6 8 ar 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 5 19 1 20 5 20 1 21 9 21 1 @MOLECULE FDBF04596 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.9640 1.0910 1.0580 C.2 1 UNK -0.0689 2 C1 8.1000 1.0460 0.4000 C.2 1 UNK 0.0995 3 Cl 8.2130 0.1340 -1.0730 Cl 1 UNK -0.0711 4 Cl1 9.4870 1.8990 1.0020 Cl 1 UNK -0.0711 5 H 6.1397 0.5838 0.6998 H 1 UNK 0.0558 6 H1 6.8958 1.6336 1.9332 H 1 UNK 0.0558 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 1 5 1 5 1 6 1 @MOLECULE FDBF04597 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6410 -2.4220 -0.4590 C.3 1 UNK 0.0361 2 C1 -0.4190 -0.5170 -1.2500 C.3 1 UNK 0.0361 3 O -0.3710 -1.8840 -0.8350 O.3 1 UNK -0.3862 4 H -1.5221 -3.4433 -0.1627 H 1 UNK 0.0523 5 H1 -2.3118 -2.3678 -1.2909 H 1 UNK 0.0523 6 H2 -2.0397 -1.8576 0.3580 H 1 UNK 0.0523 7 H3 0.5649 -0.1895 -1.5137 H 1 UNK 0.0523 8 H4 -0.7929 0.0860 -0.4491 H 1 UNK 0.0523 9 H5 -1.0650 -0.4241 -2.0979 H 1 UNK 0.0523 @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 2 8 1 8 2 9 1 @MOLECULE FDBF04598 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1257 0.0982 -0.0147 C.3 1 UNK 0.0085 2 N 0.9219 1.2579 -0.8552 N.am 1 UNK -0.3181 3 C1 0.8655 2.5270 -0.3382 C.2 1 UNK 0.1999 4 O 0.9602 2.8251 0.8420 O.2 1 UNK -0.2795 5 C2 2.5999 -0.1791 0.2173 C.3 1 UNK -0.0495 6 H 0.6554 -0.7534 -0.5164 H 1 UNK 0.0459 7 H1 0.6200 0.2548 0.9439 H 1 UNK 0.0459 8 H2 0.8868 1.1393 -1.8584 H 1 UNK 0.1484 9 H3 0.7171 3.2834 -1.1275 H 1 UNK 0.1251 10 H4 3.1163 -0.3673 -0.7299 H 1 UNK 0.0245 11 H5 2.7251 -1.0587 0.8564 H 1 UNK 0.0245 12 H6 3.0920 0.6701 0.7026 H 1 UNK 0.0245 @BOND 1 1 2 1 2 2 3 am 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 FDBF04599 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9930 -4.0480 4.7050 O.3 1 UNK -0.3535 2 C 4.8860 -4.7960 3.8770 C.3 1 UNK 0.0414 3 P 2.4440 -4.4410 4.9020 P.3 1 UNK 0.0723 4 S 2.3020 -6.2770 5.1920 S.3 1 UNK -0.1255 5 H 5.8567 -4.3467 3.9024 H 1 UNK 0.0527 6 H1 4.5210 -4.7999 2.8712 H 1 UNK 0.0527 7 H2 4.9489 -5.8015 4.2375 H 1 UNK 0.0527 8 H3 1.7345 -4.0978 3.7692 H 1 UNK 0.0987 9 H4 3.0013 -6.6150 6.3084 H 1 UNK 0.1085 @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 4 9 1 @MOLECULE FDBF04600 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0960 -0.4486 0.7478 C.3 1 UNK 0.0348 2 N 1.5346 -1.0494 1.9973 N.am 1 UNK -0.3157 3 C1 1.8991 -2.3609 2.0982 C.2 1 UNK 0.2000 4 O 1.8722 -3.1830 1.1884 O.2 1 UNK -0.2795 5 C2 2.2591 0.1133 -0.0735 C.3 1 UNK 0.0628 6 O1 2.8427 1.2119 0.6391 O.3 1 UNK -0.3814 7 C3 3.9970 1.7163 -0.0213 C.3 1 UNK 0.0365 8 H 0.4042 0.3538 1.0220 H 1 UNK 0.0484 9 H1 0.5562 -1.2010 0.1637 H 1 UNK 0.0484 10 H2 1.7332 -0.4259 2.7715 H 1 UNK 0.1485 11 H3 2.2307 -2.6198 3.1172 H 1 UNK 0.1251 12 H4 1.8868 0.4722 -1.0403 H 1 UNK 0.0575 13 H5 3.0165 -0.6597 -0.2443 H 1 UNK 0.0575 14 H6 4.4998 2.4115 0.6566 H 1 UNK 0.0523 15 H7 3.7143 2.2567 -0.9299 H 1 UNK 0.0523 16 H8 4.6932 0.9079 -0.2649 H 1 UNK 0.0523 @BOND 1 1 2 1 2 2 3 am 3 3 4 2 4 1 5 1 5 5 6 1 6 6 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 5 12 1 12 5 13 1 13 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF04601 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2920 -4.6050 3.4870 C.3 1 UNK 0.0121 2 C1 -1.4700 -3.8820 -0.0350 C.3 1 UNK 0.0087 3 N -0.6580 -3.9460 1.1820 N.am 1 UNK -0.3158 4 C2 -1.1610 -4.4270 2.2690 C.2 1 UNK 0.2099 5 O -2.4650 -4.7690 2.3140 O.2 1 UNK -0.2761 6 C3 -1.6410 -2.4220 -0.4590 C.3 1 UNK -0.0495 7 H 0.7038 -4.2827 3.2648 H 1 UNK 0.0322 8 H1 -0.2785 -5.6374 3.7677 H 1 UNK 0.0322 9 H2 -0.6842 -4.0212 4.2934 H 1 UNK 0.0322 10 H3 -0.9831 -4.4258 -0.8174 H 1 UNK 0.0459 11 H4 -2.4309 -4.3127 0.1548 H 1 UNK 0.0459 12 H5 0.2716 -3.6221 1.1710 H 1 UNK 0.1487 13 H6 -0.6803 -1.9909 -0.6489 H 1 UNK 0.0245 14 H7 -2.1277 -1.8780 0.3234 H 1 UNK 0.0245 15 H8 -2.2346 -2.3760 -1.3480 H 1 UNK 0.0245 @BOND 1 6 2 1 2 2 3 1 3 3 4 am 4 4 5 2 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 3 12 1 12 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF04602 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2920 -4.6050 3.4870 C.3 1 UNK 0.0121 2 C1 -1.4700 -3.8820 -0.0350 C.3 1 UNK 0.0350 3 N -0.6580 -3.9460 1.1820 N.am 1 UNK -0.3133 4 C2 -1.1610 -4.4270 2.2690 C.2 1 UNK 0.2100 5 O -2.4650 -4.7690 2.3140 O.2 1 UNK -0.2761 6 C3 -1.6410 -2.4220 -0.4590 C.3 1 UNK 0.0628 7 C4 -0.4190 -0.5170 -1.2500 C.3 1 UNK 0.0365 8 O1 -0.3710 -1.8840 -0.8350 O.3 1 UNK -0.3814 9 H 0.7038 -4.2827 3.2648 H 1 UNK 0.0322 10 H1 -0.2785 -5.6374 3.7677 H 1 UNK 0.0322 11 H2 -0.6842 -4.0212 4.2934 H 1 UNK 0.0322 12 H3 -0.9831 -4.4258 -0.8174 H 1 UNK 0.0484 13 H4 -2.4309 -4.3127 0.1548 H 1 UNK 0.0484 14 H5 0.2716 -3.6221 1.1710 H 1 UNK 0.1488 15 H6 -2.3117 -2.3683 -1.2909 H 1 UNK 0.0575 16 H7 -2.0403 -1.8575 0.3576 H 1 UNK 0.0575 17 H8 0.5649 -0.1895 -1.5137 H 1 UNK 0.0523 18 H9 -0.7929 0.0860 -0.4491 H 1 UNK 0.0523 19 H10 -1.0650 -0.4241 -2.0979 H 1 UNK 0.0523 @BOND 1 7 8 1 2 8 6 1 3 6 2 1 4 2 3 1 5 3 4 am 6 4 5 2 7 4 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 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 @MOLECULE FDBF04603 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0365 0.0179 -0.0879 C.3 1 UNK -0.0002 2 N 2.4727 -0.0214 -0.0826 N.am 1 UNK -0.3209 3 C1 3.1894 -1.1703 0.0742 C.2 1 UNK 0.1997 4 O 4.4115 -1.1986 0.0782 O.2 1 UNK -0.2795 5 H 0.7109 1.0507 -0.2287 H 1 UNK 0.0426 6 H1 0.6638 -0.3691 0.8643 H 1 UNK 0.0426 7 H2 0.6637 -0.6100 -0.9015 H 1 UNK 0.0426 8 H3 3.0163 0.8259 -0.1979 H 1 UNK 0.1481 9 H4 2.5661 -2.0713 0.1969 H 1 UNK 0.1251 @BOND 1 1 2 1 2 2 3 am 3 3 4 2 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 @MOLECULE FDBF04604 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0030 1.6700 -0.5880 C.3 1 UNK -0.0396 2 C1 -0.5750 0.2370 -0.3970 C.ar 1 UNK -0.0470 3 C2 -0.2810 -0.2360 0.8750 C.ar 1 UNK -0.0586 4 C3 0.1080 -1.5580 1.0500 C.ar 1 UNK -0.0580 5 C4 0.2130 -2.3970 -0.0420 C.ar 1 UNK -0.0192 6 C5 -0.0750 -1.9210 -1.3130 C.ar 1 UNK 0.1335 7 C6 -0.4690 -0.6030 -1.4880 C.ar 1 UNK -0.0163 8 O 0.0290 -2.7480 -2.3880 O.3 1 UNK -0.4115 9 C7 1.1040 -2.6090 -3.1930 C.2 1 UNK 0.4053 10 N 2.0490 -1.7760 -2.8770 N.am 1 UNK -0.2839 11 O1 1.1960 -3.3360 -4.3270 O.2 1 UNK -0.2260 12 C8 3.2150 -1.6250 -3.7510 C.3 1 UNK 0.0032 13 H -1.1856 1.8523 -1.6264 H 1 UNK 0.0278 14 H1 -0.2288 2.3226 -0.2420 H 1 UNK 0.0278 15 H2 -1.8983 1.8521 -0.0311 H 1 UNK 0.0278 16 H3 -0.3514 0.3939 1.6894 H 1 UNK 0.0620 17 H4 0.3185 -1.9131 1.9958 H 1 UNK 0.0619 18 H5 0.5057 -3.3781 0.0874 H 1 UNK 0.0654 19 H6 -0.6831 -0.2498 -2.4338 H 1 UNK 0.0657 20 H7 1.9818 -1.2460 -2.0501 H 1 UNK 0.1517 21 H8 3.1149 -2.2754 -4.5948 H 1 UNK 0.0427 22 H9 4.1022 -1.8780 -3.2090 H 1 UNK 0.0427 23 H10 3.2795 -0.6114 -4.0876 H 1 UNK 0.0427 @BOND 1 11 9 2 2 12 10 1 3 9 10 am 4 9 8 1 5 8 6 1 6 7 6 ar 7 7 2 ar 8 6 5 ar 9 1 2 1 10 2 3 ar 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 5 18 1 19 7 19 1 20 10 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF04605 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0030 1.6700 -0.5880 C.3 1 UNK -0.0380 2 C1 -0.5750 0.2370 -0.3970 C.ar 1 UNK -0.0294 3 C2 -0.2810 -0.2360 0.8750 C.ar 1 UNK 0.0321 4 C3 0.1080 -1.5580 1.0500 C.ar 1 UNK -0.0404 5 C4 0.2130 -2.3970 -0.0420 C.ar 1 UNK -0.0600 6 C5 -0.0750 -1.9210 -1.3130 C.ar 1 UNK -0.0614 7 C6 -0.4690 -0.6030 -1.4880 C.ar 1 UNK -0.0571 8 N -0.3880 0.6140 1.9800 N.pl3 1 UNK -0.3358 9 C7 -1.3730 0.1040 2.9440 C.3 1 UNK 0.0004 10 C8 0.9190 0.8130 2.6200 C.3 1 UNK 0.0004 11 H -1.1856 1.8523 -1.6264 H 1 UNK 0.0278 12 H1 -0.2288 2.3226 -0.2420 H 1 UNK 0.0278 13 H2 -1.8983 1.8521 -0.0311 H 1 UNK 0.0278 14 H3 0.3185 -1.9131 1.9958 H 1 UNK 0.0636 15 H4 0.5057 -3.3781 0.0874 H 1 UNK 0.0618 16 H5 0.0040 -2.5482 -2.1287 H 1 UNK 0.0618 17 H6 -0.6831 -0.2498 -2.4338 H 1 UNK 0.0621 18 H7 -2.3144 -0.0321 2.4539 H 1 UNK 0.0428 19 H8 -1.4855 0.8057 3.7440 H 1 UNK 0.0428 20 H9 -1.0363 -0.8329 3.3361 H 1 UNK 0.0428 21 H10 1.6167 1.1839 1.8985 H 1 UNK 0.0428 22 H11 1.2708 -0.1192 3.0099 H 1 UNK 0.0428 23 H12 0.8216 1.5193 3.4178 H 1 UNK 0.0428 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 1 2 1 5 2 3 ar 6 5 4 ar 7 3 4 ar 8 3 8 1 9 8 10 1 10 8 9 1 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 9 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF04606 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.9330 -0.8340 1.5930 N.4 1 UNK 0.2266 2 C 0.8740 1.5920 1.9160 C.3 1 UNK -0.0245 3 C1 1.7180 0.4010 1.4600 C.3 1 UNK -0.0366 4 C2 -0.2050 -0.8370 0.6640 C.3 1 UNK -0.0366 5 C3 -1.2090 -1.9100 1.0910 C.3 1 UNK -0.0245 6 H 1.5323 -1.6338 1.3890 H 1 UNK 0.2013 7 H1 0.5745 -0.8901 2.5463 H 1 UNK 0.2013 8 H2 1.4451 2.4917 1.8194 H 1 UNK 0.0281 9 H3 0.5907 1.4575 2.9390 H 1 UNK 0.0281 10 H4 -0.0043 1.6601 1.3087 H 1 UNK 0.0281 11 H5 2.0013 0.5353 0.4370 H 1 UNK 0.0811 12 H6 2.5966 0.3327 2.0669 H 1 UNK 0.0811 13 H7 -0.6798 0.1218 0.6785 H 1 UNK 0.0811 14 H8 0.1430 -1.0477 -0.3257 H 1 UNK 0.0811 15 H9 -1.5569 -1.6993 2.0807 H 1 UNK 0.0281 16 H10 -0.7342 -2.8688 1.0765 H 1 UNK 0.0281 17 H11 -2.0380 -1.9122 0.4144 H 1 UNK 0.0281 @BOND 1 4 5 1 2 4 1 1 3 3 1 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 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF04607 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.9330 -0.8340 1.5930 N.4 1 UNK 0.2327 2 C 0.8740 1.5920 1.9160 C.3 1 UNK -0.0245 3 C1 1.7180 0.4010 1.4600 C.3 1 UNK -0.0351 4 C2 1.7780 -2.0190 1.3930 C.3 1 UNK -0.0431 5 C3 -0.2050 -0.8370 0.6640 C.3 1 UNK -0.0351 6 C4 -1.2090 -1.9100 1.0910 C.3 1 UNK -0.0245 7 H 0.5629 -0.8692 2.5428 H 1 UNK 0.2030 8 H1 1.4451 2.4917 1.8194 H 1 UNK 0.0281 9 H2 0.5907 1.4575 2.9390 H 1 UNK 0.0281 10 H3 -0.0043 1.6601 1.3087 H 1 UNK 0.0281 11 H4 2.0013 0.5353 0.4370 H 1 UNK 0.0811 12 H5 2.5966 0.3327 2.0669 H 1 UNK 0.0811 13 H6 2.1803 -2.0070 0.4016 H 1 UNK 0.0777 14 H7 1.1906 -2.9030 1.5289 H 1 UNK 0.0777 15 H8 2.5786 -2.0101 2.1029 H 1 UNK 0.0777 16 H9 -0.6798 0.1218 0.6785 H 1 UNK 0.0811 17 H10 0.1430 -1.0477 -0.3257 H 1 UNK 0.0811 18 H11 -1.5569 -1.6993 2.0807 H 1 UNK 0.0281 19 H12 -0.7342 -2.8688 1.0765 H 1 UNK 0.0281 20 H13 -2.0380 -1.9122 0.4144 H 1 UNK 0.0281 @BOND 1 5 6 1 2 5 1 1 3 4 1 1 4 3 1 1 5 3 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 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 FDBF04608 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.9330 -0.8340 1.5930 N.4 1 UNK 0.2346 2 C 0.8740 1.5920 1.9160 C.3 1 UNK -0.0245 3 C1 1.7180 0.4010 1.4600 C.3 1 UNK -0.0348 4 C2 1.7780 -2.0190 1.3930 C.3 1 UNK -0.0348 5 C3 -0.2050 -0.8370 0.6640 C.3 1 UNK -0.0348 6 C4 -1.2090 -1.9100 1.0910 C.3 1 UNK -0.0245 7 C5 2.6240 -2.2600 2.6450 C.3 1 UNK -0.0245 8 H 0.5629 -0.8692 2.5428 H 1 UNK 0.2033 9 H1 1.4451 2.4917 1.8194 H 1 UNK 0.0281 10 H2 0.5907 1.4575 2.9390 H 1 UNK 0.0281 11 H3 -0.0043 1.6601 1.3087 H 1 UNK 0.0281 12 H4 2.0013 0.5353 0.4370 H 1 UNK 0.0812 13 H5 2.5966 0.3327 2.0669 H 1 UNK 0.0812 14 H6 2.4215 -1.8604 0.5529 H 1 UNK 0.0812 15 H7 1.1583 -2.8723 1.2119 H 1 UNK 0.0812 16 H8 -0.6798 0.1218 0.6785 H 1 UNK 0.0812 17 H9 0.1430 -1.0477 -0.3257 H 1 UNK 0.0812 18 H10 -1.5569 -1.6993 2.0807 H 1 UNK 0.0281 19 H11 -0.7342 -2.8688 1.0765 H 1 UNK 0.0281 20 H12 -2.0380 -1.9122 0.4144 H 1 UNK 0.0281 21 H13 3.2438 -1.4068 2.8263 H 1 UNK 0.0281 22 H14 3.2392 -3.1232 2.4990 H 1 UNK 0.0281 23 H15 1.9806 -2.4185 3.4851 H 1 UNK 0.0281 @BOND 1 5 6 1 2 5 1 1 3 4 1 1 4 4 7 1 5 3 1 1 6 3 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 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 7 22 1 22 7 23 1 @MOLECULE FDBF04609 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.9330 -0.8340 1.5930 N.4 1 UNK 0.2274 2 C 0.8740 1.5920 1.9160 C.3 1 UNK -0.0245 3 C1 1.7180 0.4010 1.4600 C.3 1 UNK -0.0365 4 C2 1.7780 -2.0190 1.3930 C.3 1 UNK -0.0247 5 S 3.6500 -3.7360 2.4070 S.3 1 UNK -0.1730 6 C3 2.6240 -2.2600 2.6450 C.3 1 UNK 0.0308 7 H 0.5235 -0.8700 2.5265 H 1 UNK 0.2014 8 H1 0.2018 -0.8325 0.8818 H 1 UNK 0.2014 9 H2 1.4451 2.4917 1.8194 H 1 UNK 0.0281 10 H3 0.5907 1.4575 2.9390 H 1 UNK 0.0281 11 H4 -0.0043 1.6601 1.3087 H 1 UNK 0.0281 12 H5 2.0013 0.5353 0.4370 H 1 UNK 0.0811 13 H6 2.5966 0.3327 2.0669 H 1 UNK 0.0811 14 H7 2.4215 -1.8604 0.5529 H 1 UNK 0.0822 15 H8 1.1583 -2.8723 1.2119 H 1 UNK 0.0822 16 H9 4.4017 -3.9498 3.5200 H 1 UNK 0.1018 17 H10 1.9807 -2.4050 3.4876 H 1 UNK 0.0426 18 H11 3.2536 -1.4124 2.8184 H 1 UNK 0.0426 @BOND 1 4 1 1 2 4 6 1 3 3 1 1 4 3 2 1 5 5 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 6 17 1 17 6 18 1 @MOLECULE FDBF04610 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.5690 -4.1080 -0.1330 N.2 1 UNK -0.2926 2 C 0.4840 -4.7750 -1.2470 C.2 1 UNK 0.0722 3 N1 0.3300 -6.1380 -1.2210 N.pl3 1 UNK -0.3386 4 C1 0.2620 -6.8430 0.0610 C.3 1 UNK -0.0016 5 H 0.6795 -3.1299 -0.1521 H 1 UNK 0.1875 6 H1 0.5324 -4.2785 -2.1504 H 1 UNK 0.0990 7 H2 0.2652 -6.6422 -2.0641 H 1 UNK 0.1466 8 H3 0.3492 -6.1377 0.8609 H 1 UNK 0.0425 9 H4 1.0617 -7.5514 0.1213 H 1 UNK 0.0425 10 H5 -0.6745 -7.3549 0.1373 H 1 UNK 0.0425 @BOND 1 2 3 1 2 2 1 2 3 3 4 1 4 1 5 1 5 2 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBF04611 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5060 1.4600 -0.2360 C.3 1 UNK -0.0397 2 C1 1.2560 -0.0250 -0.2090 C.ar 1 UNK -0.0501 3 C2 2.0150 -0.8360 0.6160 C.ar 1 UNK -0.0539 4 C3 1.7870 -2.1970 0.6500 C.ar 1 UNK -0.0248 5 C4 0.7970 -2.7560 -0.1580 C.ar 1 UNK 0.0682 6 C5 0.0390 -1.9330 -0.9930 C.ar 1 UNK -0.0358 7 C6 0.2730 -0.5740 -1.0140 C.ar 1 UNK -0.0568 8 C7 2.6110 -3.0780 1.5540 C.3 1 UNK -0.0377 9 N 0.5690 -4.1080 -0.1330 N.2 1 UNK -0.2404 10 C8 0.4840 -4.7750 -1.2470 C.2 1 UNK 0.0817 11 N1 0.3300 -6.1380 -1.2210 N.pl3 1 UNK -0.3380 12 C9 0.2620 -6.8430 0.0610 C.3 1 UNK -0.0016 13 H 0.8312 1.9228 -0.9255 H 1 UNK 0.0278 14 H1 2.5137 1.6465 -0.5436 H 1 UNK 0.0278 15 H2 1.3507 1.8657 0.7419 H 1 UNK 0.0278 16 H3 2.7530 -0.4226 1.2071 H 1 UNK 0.0623 17 H4 -0.6948 -2.3407 -1.5932 H 1 UNK 0.0639 18 H5 -0.2862 0.0351 -1.6315 H 1 UNK 0.0621 19 H6 2.2945 -4.0945 1.4466 H 1 UNK 0.0278 20 H7 2.4795 -2.7689 2.5699 H 1 UNK 0.0278 21 H8 3.6439 -2.9960 1.2871 H 1 UNK 0.0278 22 H9 0.5324 -4.2785 -2.1504 H 1 UNK 0.0997 23 H10 0.2652 -6.6422 -2.0641 H 1 UNK 0.1466 24 H11 0.3492 -6.1377 0.8609 H 1 UNK 0.0425 25 H12 1.0617 -7.5514 0.1213 H 1 UNK 0.0425 26 H13 -0.6745 -7.3549 0.1373 H 1 UNK 0.0425 @BOND 1 10 11 1 2 10 9 2 3 11 12 1 4 7 6 ar 5 7 2 ar 6 6 5 ar 7 1 2 1 8 2 3 ar 9 5 9 1 10 5 4 ar 11 3 4 ar 12 4 8 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 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 FDBF04612 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.5690 -4.1080 -0.1330 N.2 1 UNK -0.2921 2 C 0.4840 -4.7750 -1.2470 C.2 1 UNK 0.0796 3 N1 0.3300 -6.1380 -1.2210 N.pl3 1 UNK -0.2862 4 C1 0.2620 -6.8430 0.0610 C.3 1 UNK 0.0073 5 C2 0.2410 -6.8410 -2.3960 C.2 1 UNK 0.0796 6 N2 0.0950 -8.1340 -2.3720 N.2 1 UNK -0.2921 7 H 0.6795 -3.1299 -0.1521 H 1 UNK 0.1875 8 H1 0.5324 -4.2785 -2.1504 H 1 UNK 0.0996 9 H2 0.1417 -7.8916 -0.1146 H 1 UNK 0.0432 10 H3 -0.5708 -6.4780 0.6250 H 1 UNK 0.0432 11 H4 1.1654 -6.6744 0.6091 H 1 UNK 0.0432 12 H5 0.2899 -6.3442 -3.2992 H 1 UNK 0.0996 13 H6 0.0484 -8.6082 -1.5105 H 1 UNK 0.1875 @BOND 1 5 6 2 2 5 3 1 3 2 3 1 4 2 1 2 5 3 4 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 @MOLECULE FDBF04613 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5060 1.4600 -0.2360 C.3 1 UNK -0.0397 2 C1 1.2560 -0.0250 -0.2090 C.ar 1 UNK -0.0501 3 C2 2.0150 -0.8360 0.6160 C.ar 1 UNK -0.0539 4 C3 1.7870 -2.1970 0.6500 C.ar 1 UNK -0.0248 5 C4 0.7970 -2.7560 -0.1580 C.ar 1 UNK 0.0682 6 C5 0.0390 -1.9330 -0.9930 C.ar 1 UNK -0.0358 7 C6 0.2730 -0.5740 -1.0140 C.ar 1 UNK -0.0568 8 C7 2.6110 -3.0780 1.5540 C.3 1 UNK -0.0377 9 N 0.5690 -4.1080 -0.1330 N.2 1 UNK -0.2398 10 C8 0.4840 -4.7750 -1.2470 C.2 1 UNK 0.0891 11 N1 0.3300 -6.1380 -1.2210 N.pl3 1 UNK -0.2857 12 C9 0.2620 -6.8430 0.0610 C.3 1 UNK 0.0074 13 C10 0.2410 -6.8410 -2.3960 C.2 1 UNK 0.0796 14 N2 0.0950 -8.1340 -2.3720 N.2 1 UNK -0.2921 15 H 0.8312 1.9228 -0.9255 H 1 UNK 0.0278 16 H1 2.5137 1.6465 -0.5436 H 1 UNK 0.0278 17 H2 1.3507 1.8657 0.7419 H 1 UNK 0.0278 18 H3 2.7530 -0.4226 1.2071 H 1 UNK 0.0623 19 H4 -0.6948 -2.3407 -1.5932 H 1 UNK 0.0639 20 H5 -0.2862 0.0351 -1.6315 H 1 UNK 0.0621 21 H6 2.2945 -4.0945 1.4466 H 1 UNK 0.0278 22 H7 2.4795 -2.7689 2.5699 H 1 UNK 0.0278 23 H8 3.6439 -2.9960 1.2871 H 1 UNK 0.0278 24 H9 0.5324 -4.2785 -2.1504 H 1 UNK 0.1003 25 H10 0.1417 -7.8916 -0.1146 H 1 UNK 0.0432 26 H11 -0.5708 -6.4780 0.6250 H 1 UNK 0.0432 27 H12 1.1654 -6.6744 0.6091 H 1 UNK 0.0432 28 H13 0.2899 -6.3442 -3.2992 H 1 UNK 0.0996 29 H14 0.0484 -8.6082 -1.5105 H 1 UNK 0.1875 @BOND 1 13 14 2 2 13 11 1 3 10 11 1 4 10 9 2 5 11 12 1 6 7 6 ar 7 7 2 ar 8 6 5 ar 9 1 2 1 10 2 3 ar 11 5 9 1 12 5 4 ar 13 3 4 ar 14 4 8 1 15 1 15 1 16 1 16 1 17 1 17 1 18 3 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 12 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 14 29 1 @MOLECULE FDBF04614 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5270 0.0100 C.3 1 UNK -0.0434 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0124 3 C2 0.7930 -0.5050 1.2120 C.3 1 UNK -0.0337 4 N 2.1630 0.0210 1.1550 N.4 1 UNK 0.2270 5 C3 2.1710 1.4880 1.2100 C.3 1 UNK -0.0337 6 C4 1.4210 2.0490 -0.0010 C.3 1 UNK -0.0124 7 H -0.5189 1.8737 0.8902 H 1 UNK 0.0269 8 H1 -0.5382 1.8845 -0.8546 H 1 UNK 0.0269 9 H2 0.4669 -0.3504 -0.8973 H 1 UNK 0.0317 10 H3 -0.9999 -0.3765 0.0494 H 1 UNK 0.0317 11 H4 0.8212 -1.5746 1.2014 H 1 UNK 0.0814 12 H5 0.3197 -0.1689 2.1108 H 1 UNK 0.0814 13 H6 2.5997 -0.2817 0.2843 H 1 UNK 0.2013 14 H7 2.6795 -0.3352 1.9592 H 1 UNK 0.2013 15 H8 3.1815 1.8397 1.1978 H 1 UNK 0.0814 16 H9 1.6904 1.8135 2.1089 H 1 UNK 0.0814 17 H10 1.4142 3.1179 0.0464 H 1 UNK 0.0317 18 H11 1.9087 1.7373 -0.9009 H 1 UNK 0.0317 @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 FDBF04615 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7680 2.9910 -3.0090 C.3 1 UNK -0.0462 2 C1 -0.3550 1.5900 -3.3800 C.2 1 UNK -0.0825 3 C2 -0.9930 0.5470 -2.8530 C.2 1 UNK -0.0323 4 C3 -0.5900 -0.8190 -3.2140 C.2 1 UNK 0.0671 5 O 0.3240 -0.9970 -3.9950 O.co2 1 UNK -0.5450 6 O1 -1.2360 -1.8760 -2.6800 O.co2 1 UNK -0.5450 7 C4 -2.1270 0.7670 -1.8850 C.3 1 UNK -0.0383 8 H -0.1483 3.6941 -3.5253 H 1 UNK 0.0272 9 H1 -0.6589 3.1273 -1.9533 H 1 UNK 0.0272 10 H2 -1.7901 3.1464 -3.2849 H 1 UNK 0.0272 11 H3 0.4220 1.4391 -4.0422 H 1 UNK 0.0572 12 H4 -2.2767 1.8170 -1.7437 H 1 UNK 0.0278 13 H5 -1.8885 0.3113 -0.9467 H 1 UNK 0.0278 14 H6 -3.0209 0.3289 -2.2773 H 1 UNK 0.0278 @BOND 1 1 2 1 2 2 3 2 3 3 7 1 4 3 4 1 5 4 5 ar 6 4 6 ar 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 7 12 1 12 7 13 1 13 7 14 1 @MOLECULE FDBF04616 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4610 -1.6830 2.0020 C.3 1 UNK 0.1428 2 N -2.9240 -2.9850 2.4050 N.am 1 UNK -0.0792 3 C1 -2.9520 -3.5060 3.6470 C.2 1 UNK 0.6001 4 O -2.3700 -4.7160 3.6380 O.3 1 UNK -0.3644 5 C2 -1.9480 -4.9930 2.3810 C.ar 1 UNK 0.2303 6 C3 -2.2890 -3.9040 1.5760 C.ar 1 UNK 0.3469 7 N1 -1.9930 -3.9050 0.2870 N.ar 1 UNK -0.1907 8 C4 -1.3720 -4.9210 -0.2790 C.ar 1 UNK 0.0526 9 C5 -1.0040 -6.0320 0.4570 C.ar 1 UNK 0.0630 10 C6 -1.2940 -6.0760 1.8140 C.ar 1 UNK 0.0091 11 Cl -0.1860 -7.3590 -0.3070 Cl 1 UNK -0.0818 12 O1 -3.4350 -2.9670 4.6240 O.2 1 UNK -0.1772 13 H -3.2957 -1.5377 0.9549 H 1 UNK 0.0989 14 H1 -2.9684 -0.9084 2.5517 H 1 UNK 0.0989 15 H2 -4.5111 -1.6520 2.2050 H 1 UNK 0.0989 16 H3 -1.1571 -4.8864 -1.2878 H 1 UNK 0.0846 17 H4 -1.0297 -6.8935 2.3857 H 1 UNK 0.0672 @BOND 1 11 9 1 2 8 7 ar 3 8 9 ar 4 7 6 ar 5 9 10 ar 6 6 5 ar 7 6 2 1 8 10 5 ar 9 1 2 1 10 5 4 1 11 2 3 am 12 4 3 1 13 3 12 2 14 1 13 1 15 1 14 1 16 1 15 1 17 8 16 1 18 10 17 1 @MOLECULE FDBF04617 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5480 2.9720 3.0140 C.3 1 UNK 0.0452 2 O -2.1430 2.6020 1.7680 O.3 1 UNK -0.3151 3 P -3.1590 1.3620 1.6150 P.3 1 UNK 0.3313 4 O1 -4.2820 1.5250 2.5650 O.3 1 UNK -0.3277 5 O2 -3.7300 1.3190 0.1100 O.3 1 UNK -0.3151 6 C1 -4.7360 0.3970 -0.3140 C.3 1 UNK 0.0452 7 H -0.9133 3.8210 2.8680 H 1 UNK 0.0528 8 H1 -0.9690 2.1543 3.3896 H 1 UNK 0.0528 9 H2 -2.3162 3.2177 3.7171 H 1 UNK 0.0528 10 H3 -3.9376 1.5508 3.4714 H 1 UNK 0.2192 11 H4 -4.9528 0.5570 -1.3495 H 1 UNK 0.0528 12 H5 -5.6240 0.5475 0.2637 H 1 UNK 0.0528 13 H6 -4.3845 -0.6038 -0.1737 H 1 UNK 0.0528 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 5 6 1 6 1 7 1 7 1 8 1 8 1 9 1 9 4 10 1 10 6 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF04618 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.9240 -2.9850 2.4050 N.am 1 UNK -0.0894 2 C -2.9520 -3.5060 3.6470 C.2 1 UNK 0.5987 3 O -2.3700 -4.7160 3.6380 O.3 1 UNK -0.3644 4 C1 -1.9480 -4.9930 2.3810 C.ar 1 UNK 0.2303 5 C2 -2.2890 -3.9040 1.5760 C.ar 1 UNK 0.3455 6 N1 -1.9930 -3.9050 0.2870 N.ar 1 UNK -0.1908 7 C3 -1.3720 -4.9210 -0.2790 C.ar 1 UNK 0.0526 8 C4 -1.0040 -6.0320 0.4570 C.ar 1 UNK 0.0630 9 C5 -1.2940 -6.0760 1.8140 C.ar 1 UNK 0.0091 10 Cl -0.1860 -7.3590 -0.3070 Cl 1 UNK -0.0818 11 O1 -3.4350 -2.9670 4.6240 O.2 1 UNK -0.1773 12 H -3.2874 -2.1114 2.1331 H 1 UNK 0.4527 13 H1 -1.1571 -4.8864 -1.2878 H 1 UNK 0.0846 14 H2 -1.0297 -6.8935 2.3857 H 1 UNK 0.0672 @BOND 1 1 2 am 2 1 5 1 3 2 3 1 4 2 11 2 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 8 10 1 13 1 12 1 14 7 13 1 15 9 14 1 @MOLECULE FDBF04619 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5260 -4.5500 -0.9450 C.3 1 UNK 0.1649 2 N 3.5260 -5.2320 -0.1190 N.am 1 UNK -0.0033 3 N1 3.1730 -5.7240 1.1400 N.2 1 UNK 0.1129 4 N2 3.9990 -6.3370 1.9070 N.2 1 UNK -0.0904 5 C1 5.2930 -6.5390 1.5530 C.ar 1 UNK 0.1085 6 C2 5.7500 -6.0730 0.3010 C.ar 1 UNK 0.1187 7 C3 4.7930 -5.3790 -0.5750 C.2 1 UNK 0.4429 8 O 5.1260 -4.9540 -1.6660 O.2 1 UNK -0.2115 9 C4 7.0760 -6.2740 -0.0780 C.ar 1 UNK -0.0426 10 C5 7.9350 -6.9290 0.7770 C.ar 1 UNK -0.0608 11 C6 7.4890 -7.3890 2.0090 C.ar 1 UNK -0.0597 12 C7 6.1840 -7.2010 2.4020 C.ar 1 UNK -0.0334 13 H 2.9737 -4.2446 -1.8676 H 1 UNK 0.1012 14 H1 2.1598 -3.6899 -0.4243 H 1 UNK 0.1012 15 H2 1.7143 -5.2175 -1.1462 H 1 UNK 0.1012 16 H3 7.4121 -5.9345 -0.9928 H 1 UNK 0.0627 17 H4 8.9177 -7.0790 0.4997 H 1 UNK 0.0618 18 H5 8.1449 -7.8782 2.6379 H 1 UNK 0.0618 19 H6 5.8644 -7.5475 3.3201 H 1 UNK 0.0640 @BOND 1 8 7 2 2 1 2 1 3 7 2 am 4 7 6 1 5 2 3 1 6 9 6 ar 7 9 10 ar 8 6 5 ar 9 10 11 ar 10 3 4 2 11 5 4 1 12 5 12 ar 13 11 12 ar 14 1 13 1 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 FDBF04620 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5260 -5.2320 -0.1190 N.am 1 UNK -0.0270 2 N1 3.1730 -5.7240 1.1400 N.2 1 UNK 0.1271 3 N2 3.9990 -6.3370 1.9070 N.2 1 UNK -0.0705 4 C 5.2930 -6.5390 1.5530 C.ar 1 UNK 0.0947 5 C1 5.7500 -6.0730 0.3010 C.ar 1 UNK 0.1158 6 C2 4.7930 -5.3790 -0.5750 C.2 1 UNK 0.4391 7 O 5.1260 -4.9540 -1.6660 O.2 1 UNK -0.2117 8 C3 7.0760 -6.2740 -0.0780 C.ar 1 UNK -0.0428 9 C4 7.9350 -6.9290 0.7770 C.ar 1 UNK -0.0608 10 C5 7.4890 -7.3890 2.0090 C.ar 1 UNK -0.0599 11 C6 6.1840 -7.2010 2.4020 C.ar 1 UNK -0.0361 12 H 2.8529 -4.7778 -0.6756 H 1 UNK 0.4819 13 H1 7.4121 -5.9345 -0.9928 H 1 UNK 0.0627 14 H2 8.9177 -7.0790 0.4997 H 1 UNK 0.0618 15 H3 8.1449 -7.8782 2.6379 H 1 UNK 0.0618 16 H4 5.8644 -7.5475 3.3201 H 1 UNK 0.0637 @BOND 1 1 2 1 2 1 6 am 3 2 3 2 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 1 12 1 14 8 13 1 15 9 14 1 16 10 15 1 17 11 16 1 @MOLECULE FDBF04621 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9740 -3.1990 -2.7880 N.pl3 1 UNK -0.2830 2 N1 -5.2060 -3.4880 -4.0240 N.3 1 UNK -0.2565 3 C -1.0900 -2.5940 -1.5000 C.ar 1 UNK -0.0616 4 C1 -1.3380 -2.8990 -2.8330 C.ar 1 UNK -0.0600 5 C2 -2.6290 -3.1060 -3.2650 C.ar 1 UNK -0.0397 6 C3 -3.6920 -2.9990 -2.3630 C.ar 1 UNK 0.0410 7 C4 -3.4380 -2.6860 -1.0240 C.ar 1 UNK -0.0397 8 C5 -2.1430 -2.4850 -0.5990 C.ar 1 UNK -0.0600 9 H -5.7212 -3.1227 -2.1516 H 1 UNK 0.1660 10 H1 -4.3244 -3.5258 -4.5356 H 1 UNK 0.1404 11 H2 -5.8064 -2.7723 -4.4336 H 1 UNK 0.1404 12 H3 -0.1205 -2.4479 -1.1778 H 1 UNK 0.0618 13 H4 -0.5537 -2.9704 -3.4999 H 1 UNK 0.0618 14 H5 -2.8118 -3.3398 -4.2534 H 1 UNK 0.0636 15 H6 -4.2197 -2.6057 -0.3550 H 1 UNK 0.0636 16 H7 -1.9545 -2.2534 0.3889 H 1 UNK 0.0618 @BOND 1 2 1 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 1 6 1 6 6 7 ar 7 3 8 ar 8 7 8 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 FDBF04622 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9740 -3.1990 -2.7880 N.3 1 UNK -0.2565 2 N1 -5.2060 -3.4880 -4.0240 N.pl3 1 UNK -0.2830 3 C -6.4890 -3.6880 -4.4500 C.ar 1 UNK 0.0411 4 C1 -6.7440 -4.0010 -5.7880 C.ar 1 UNK -0.0383 5 C2 -8.0400 -4.2070 -6.2090 C.ar 1 UNK -0.0416 6 C3 -9.0900 -4.0940 -5.3120 C.ar 1 UNK 0.0411 7 C4 -8.8450 -3.7790 -3.9860 C.ar 1 UNK -0.0416 8 C5 -7.5530 -3.5760 -3.5500 C.ar 1 UNK -0.0383 9 Cl -10.7200 -4.3490 -5.8530 Cl 1 UNK -0.0835 10 H -3.9701 -3.0847 -2.6482 H 1 UNK 0.1404 11 H1 -5.3166 -3.9529 -2.1925 H 1 UNK 0.1404 12 H2 -4.4586 -3.5644 -4.6602 H 1 UNK 0.1660 13 H3 -5.9637 -4.0777 -6.4591 H 1 UNK 0.0637 14 H4 -8.2289 -4.4461 -7.1950 H 1 UNK 0.0633 15 H5 -9.6313 -3.6960 -3.3227 H 1 UNK 0.0633 16 H6 -7.3716 -3.3419 -2.5614 H 1 UNK 0.0637 @BOND 1 5 4 ar 2 5 6 ar 3 9 6 1 4 4 3 ar 5 6 7 ar 6 3 2 1 7 3 8 ar 8 2 1 1 9 7 8 ar 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 FDBF04623 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 P 0.6780 -0.8650 -1.1790 P.3 1 UNK 0.1320 2 S 0.1750 -0.1590 -2.8280 S.3 1 UNK -0.1131 3 O 0.1850 -2.3950 -1.0770 O.3 1 UNK -0.4652 4 C -1.0900 -2.5940 -1.5000 C.ar 1 UNK 0.1252 5 C1 -1.3380 -2.8990 -2.8330 C.ar 1 UNK -0.0196 6 C2 -2.6290 -3.1060 -3.2650 C.ar 1 UNK -0.0583 7 C3 -3.6920 -2.9990 -2.3630 C.ar 1 UNK -0.0615 8 C4 -3.4380 -2.6860 -1.0240 C.ar 1 UNK -0.0583 9 C5 -2.1430 -2.4850 -0.5990 C.ar 1 UNK -0.0196 10 H 0.0993 -0.1268 -0.1668 H 1 UNK 0.1128 11 H1 0.7453 -0.8865 -3.8256 H 1 UNK 0.1094 12 H2 -0.5537 -2.9704 -3.4999 H 1 UNK 0.0654 13 H3 -2.8118 -3.3398 -4.2534 H 1 UNK 0.0619 14 H4 -4.6609 -3.1505 -2.6844 H 1 UNK 0.0618 15 H5 -4.2197 -2.6057 -0.3550 H 1 UNK 0.0619 16 H6 -1.9545 -2.2534 0.3889 H 1 UNK 0.0654 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 2 1 1 5 7 8 ar 6 4 3 1 7 4 9 ar 8 1 3 1 9 8 9 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 9 16 1 @MOLECULE FDBF04624 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0250 -0.4540 -0.3020 C.3 1 UNK -0.0085 2 C1 3.4570 -0.1780 -1.7440 C.3 1 UNK -0.0196 3 C2 4.5030 -0.5370 -0.6870 C.3 1 UNK 0.0110 4 C3 5.1270 -1.9070 -0.7620 C.2 1 UNK 0.0459 5 O 5.4890 -2.3480 -1.8270 O.co2 1 UNK -0.5495 6 O1 5.2800 -2.6360 0.3550 O.co2 1 UNK -0.5495 7 C4 3.1230 -1.2380 -2.7960 C.3 1 UNK -0.0587 8 C5 3.4110 1.2720 -2.2300 C.3 1 UNK -0.0587 9 C6 0.3780 -0.4190 0.6710 C.3 1 UNK -0.0440 10 C7 1.0550 -1.7320 0.3690 C.2 1 UNK -0.0793 11 C8 2.3040 -1.7480 -0.0270 C.2 1 UNK -0.0810 12 C9 0.2950 -3.0240 0.5230 C.3 1 UNK -0.0440 13 H 2.4635 0.0804 0.4356 H 1 UNK 0.0355 14 H1 5.4047 -0.0847 -0.3303 H 1 UNK 0.0372 15 H2 3.4805 -0.9168 -3.7520 H 1 UNK 0.0235 16 H3 2.0628 -1.3756 -2.8396 H 1 UNK 0.0235 17 H4 3.5921 -2.1627 -2.5320 H 1 UNK 0.0235 18 H5 3.7371 1.3174 -3.2481 H 1 UNK 0.0235 19 H6 4.0550 1.8725 -1.6221 H 1 UNK 0.0235 20 H7 2.4088 1.6401 -2.1597 H 1 UNK 0.0235 21 H8 1.0666 0.3834 0.5068 H 1 UNK 0.0274 22 H9 0.0565 -0.4099 1.6915 H 1 UNK 0.0274 23 H10 -0.4695 -0.2987 0.0290 H 1 UNK 0.0274 24 H11 2.7942 -2.6477 -0.1506 H 1 UNK 0.0575 25 H12 0.9316 -3.8450 0.2667 H 1 UNK 0.0274 26 H13 -0.5561 -3.0166 -0.1255 H 1 UNK 0.0274 27 H14 -0.0301 -3.1278 1.5371 H 1 UNK 0.0274 @BOND 1 7 2 1 2 8 2 1 3 5 4 ar 4 2 3 1 5 2 1 1 6 4 3 1 7 4 6 ar 8 3 1 1 9 1 11 1 10 11 10 2 11 10 12 1 12 10 9 1 13 1 13 1 14 3 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 9 21 1 22 9 22 1 23 9 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 12 27 1 @MOLECULE FDBF04625 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8890 -3.9460 0.2070 C.3 1 UNK 0.0817 2 C1 3.0250 -0.4540 -0.3020 C.3 1 UNK -0.0337 3 C2 3.4570 -0.1780 -1.7440 C.3 1 UNK -0.0212 4 C3 4.5030 -0.5370 -0.6870 C.3 1 UNK 0.0621 5 C4 5.1270 -1.9070 -0.7620 C.2 1 UNK 0.3105 6 O 5.4890 -2.3480 -1.8270 O.2 1 UNK -0.2505 7 O1 5.2800 -2.6360 0.3550 O.3 1 UNK -0.4677 8 C5 3.1230 -1.2380 -2.7960 C.3 1 UNK -0.0590 9 C6 3.4110 1.2720 -2.2300 C.3 1 UNK -0.0590 10 H 5.9527 -4.4199 1.1642 H 1 UNK 0.0661 11 H1 6.8712 -3.8384 -0.2037 H 1 UNK 0.0661 12 H2 5.2919 -4.5449 -0.4485 H 1 UNK 0.0661 13 H3 2.4823 -1.3458 -0.0674 H 1 UNK 0.0279 14 H4 2.4641 0.0812 0.4354 H 1 UNK 0.0279 15 H5 5.4047 -0.0847 -0.3303 H 1 UNK 0.0419 16 H6 3.4805 -0.9168 -3.7520 H 1 UNK 0.0235 17 H7 2.0628 -1.3756 -2.8396 H 1 UNK 0.0235 18 H8 3.5921 -2.1627 -2.5320 H 1 UNK 0.0235 19 H9 3.7371 1.3174 -3.2481 H 1 UNK 0.0235 20 H10 4.0550 1.8725 -1.6221 H 1 UNK 0.0235 21 H11 2.4088 1.6401 -2.1597 H 1 UNK 0.0235 @BOND 1 8 3 1 2 9 3 1 3 6 5 2 4 3 4 1 5 3 2 1 6 5 4 1 7 5 7 1 8 4 2 1 9 1 7 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 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF04626 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8890 -3.9460 0.2070 C.3 1 UNK 0.0817 2 C1 3.0250 -0.4540 -0.3020 C.3 1 UNK -0.0033 3 C2 3.4570 -0.1780 -1.7440 C.3 1 UNK -0.0144 4 C3 4.5030 -0.5370 -0.6870 C.3 1 UNK 0.0688 5 C4 5.1270 -1.9070 -0.7620 C.2 1 UNK 0.3111 6 O 5.4890 -2.3480 -1.8270 O.2 1 UNK -0.2505 7 O1 5.2800 -2.6360 0.3550 O.3 1 UNK -0.4677 8 C5 3.1230 -1.2380 -2.7960 C.3 1 UNK -0.0585 9 C6 3.4110 1.2720 -2.2300 C.3 1 UNK -0.0585 10 C7 0.3780 -0.4190 0.6710 C.3 1 UNK -0.0440 11 C8 1.0550 -1.7320 0.3690 C.2 1 UNK -0.0793 12 C9 2.3040 -1.7480 -0.0270 C.2 1 UNK -0.0809 13 C10 0.2950 -3.0240 0.5230 C.3 1 UNK -0.0440 14 H 5.9527 -4.4199 1.1642 H 1 UNK 0.0661 15 H1 6.8712 -3.8384 -0.2037 H 1 UNK 0.0661 16 H2 5.2919 -4.5449 -0.4485 H 1 UNK 0.0661 17 H3 2.4635 0.0804 0.4356 H 1 UNK 0.0356 18 H4 5.4047 -0.0847 -0.3303 H 1 UNK 0.0425 19 H5 3.4805 -0.9168 -3.7520 H 1 UNK 0.0235 20 H6 2.0628 -1.3756 -2.8396 H 1 UNK 0.0235 21 H7 3.5921 -2.1627 -2.5320 H 1 UNK 0.0235 22 H8 3.7371 1.3174 -3.2481 H 1 UNK 0.0235 23 H9 4.0550 1.8725 -1.6221 H 1 UNK 0.0235 24 H10 2.4088 1.6401 -2.1597 H 1 UNK 0.0235 25 H11 1.0666 0.3834 0.5068 H 1 UNK 0.0274 26 H12 0.0565 -0.4099 1.6915 H 1 UNK 0.0274 27 H13 -0.4695 -0.2987 0.0290 H 1 UNK 0.0274 28 H14 2.7942 -2.6477 -0.1506 H 1 UNK 0.0575 29 H15 0.9316 -3.8450 0.2667 H 1 UNK 0.0274 30 H16 -0.5561 -3.0166 -0.1255 H 1 UNK 0.0274 31 H17 -0.0301 -3.1278 1.5371 H 1 UNK 0.0274 @BOND 1 8 3 1 2 9 3 1 3 6 5 2 4 3 4 1 5 3 2 1 6 5 4 1 7 5 7 1 8 4 2 1 9 2 12 1 10 12 11 2 11 1 7 1 12 11 13 1 13 11 10 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 4 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 10 27 1 28 12 28 1 29 13 29 1 30 13 30 1 31 13 31 1 @MOLECULE FDBF04627 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9790 -4.6130 1.5560 C.ar 1 UNK -0.0397 2 C1 6.5270 -5.8780 1.6650 C.ar 1 UNK 0.0447 3 C2 6.6160 -6.4920 2.9020 C.ar 1 UNK 0.0022 4 C3 6.1450 -5.8440 4.0330 C.ar 1 UNK 0.1676 5 C4 5.5880 -4.5720 3.9210 C.ar 1 UNK 0.1663 6 C5 5.5070 -3.9610 2.6810 C.ar 1 UNK -0.0148 7 O 5.2040 -4.1530 5.1630 O.3 1 UNK -0.4526 8 C6 5.9020 -5.0070 6.0890 C.3 1 UNK 0.2332 9 O1 6.1100 -6.2220 5.3440 O.3 1 UNK -0.4526 10 Cl 7.1170 -6.6920 0.2500 Cl 1 UNK -0.0834 11 H 5.9221 -4.1544 0.6333 H 1 UNK 0.0633 12 H1 7.0331 -7.4325 2.9823 H 1 UNK 0.0670 13 H2 5.0944 -3.0189 2.5961 H 1 UNK 0.0656 14 H3 5.3085 -5.1906 6.9602 H 1 UNK 0.1166 15 H4 6.8155 -4.5761 6.4422 H 1 UNK 0.1166 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 10 1 5 3 4 ar 6 4 5 ar 7 4 9 1 8 5 6 ar 9 5 7 1 10 7 8 1 11 8 9 1 12 1 11 1 13 3 12 1 14 6 13 1 15 8 14 1 16 8 15 1 @MOLECULE FDBF04628 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2190 1.8340 0.0230 C.3 1 UNK 0.0126 2 C1 0.0900 0.3100 0.0110 C.3 1 UNK 0.2484 3 O 0.7450 -0.2640 1.1580 O.3 1 UNK -0.4481 4 C2 2.0220 -0.5290 0.7520 C.ar 1 UNK 0.1668 5 C3 2.0590 -0.5210 -0.6380 C.ar 1 UNK 0.1668 6 O1 0.8050 -0.2500 -1.1060 O.3 1 UNK -0.4481 7 C4 3.2530 -0.7660 -1.2990 C.ar 1 UNK -0.0161 8 C5 4.4050 -1.0180 -0.5780 C.ar 1 UNK -0.0581 9 C6 4.3730 -1.0270 0.8040 C.ar 1 UNK -0.0581 10 C7 3.1830 -0.7830 1.4730 C.ar 1 UNK -0.0161 11 C8 -1.3830 -0.1030 -0.0290 C.3 1 UNK 0.0126 12 H -0.3181 2.2308 0.8590 H 1 UNK 0.0304 13 H1 -0.1860 2.2334 -0.8833 H 1 UNK 0.0304 14 H2 1.2514 2.1039 0.1017 H 1 UNK 0.0304 15 H3 3.2816 -0.7602 -2.3306 H 1 UNK 0.0655 16 H4 5.2920 -1.2001 -1.0730 H 1 UNK 0.0619 17 H5 5.2355 -1.2155 1.3384 H 1 UNK 0.0619 18 H6 3.1594 -0.7900 2.5047 H 1 UNK 0.0655 19 H7 -1.8957 0.3228 0.8081 H 1 UNK 0.0304 20 H8 -1.4556 -1.1697 0.0132 H 1 UNK 0.0304 21 H9 -1.8276 0.2492 -0.9363 H 1 UNK 0.0304 @BOND 1 1 2 1 2 2 3 1 3 2 11 1 4 2 6 1 5 3 4 1 6 4 5 ar 7 4 10 ar 8 5 6 1 9 5 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 1 12 1 14 1 13 1 15 1 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 FDBF04629 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1070 -4.6500 0.5460 N.4 1 UNK 0.2203 2 C -4.3410 -3.8890 -0.6880 C.3 1 UNK -0.0301 3 C1 -3.2460 -4.2160 -1.7050 C.3 1 UNK -0.0220 4 C2 -5.7050 -4.2650 -1.2690 C.3 1 UNK -0.0220 5 H -3.1973 -4.3989 0.9330 H 1 UNK 0.1997 6 H1 -4.1242 -5.6484 0.3381 H 1 UNK 0.1997 7 H2 -4.8370 -4.4313 1.2240 H 1 UNK 0.1997 8 H3 -4.3232 -2.8418 -0.4691 H 1 UNK 0.0844 9 H4 -3.2638 -5.2632 -1.9239 H 1 UNK 0.0284 10 H5 -2.2918 -3.9527 -1.2988 H 1 UNK 0.0284 11 H6 -3.4165 -3.6608 -2.6036 H 1 UNK 0.0284 12 H7 -5.7230 -5.3122 -1.4879 H 1 UNK 0.0284 13 H8 -5.8752 -3.7097 -2.1677 H 1 UNK 0.0284 14 H9 -6.4710 -4.0361 -0.5578 H 1 UNK 0.0284 @BOND 1 3 2 1 2 4 2 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 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF04630 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.2170 -6.6620 2.6040 C.ar 1 UNK 0.1749 2 C1 -7.6010 -7.8480 3.2360 C.ar 1 UNK 0.1667 3 C2 -8.7350 -7.8440 4.0350 C.ar 1 UNK 0.0017 4 C3 -9.4730 -6.6930 4.2070 C.ar 1 UNK -0.0547 5 C4 -9.0890 -5.5220 3.5790 C.ar 1 UNK -0.0578 6 C5 -7.9630 -5.5100 2.7770 C.ar 1 UNK -0.0155 7 C6 -8.9100 -9.2540 4.5650 C.3 1 UNK 0.0154 8 C7 -7.9710 -10.0630 3.6390 C.3 1 UNK 0.1093 9 O -7.0130 -9.0760 3.2170 O.3 1 UNK -0.4820 10 C8 -7.2840 -11.1890 4.4130 C.3 1 UNK -0.0249 11 C9 -8.7410 -10.6230 2.4410 C.3 1 UNK -0.0249 12 N -5.2390 -6.9120 -0.3340 N.am 1 UNK -0.2838 13 C10 -6.2710 -7.0070 0.5270 C.2 1 UNK 0.4055 14 O1 -7.3470 -7.4220 0.1440 O.2 1 UNK -0.2260 15 O2 -6.1110 -6.6420 1.8140 O.3 1 UNK -0.4078 16 C11 -5.4140 -7.3090 -1.7330 C.3 1 UNK 0.0032 17 H -10.3137 -6.7048 4.8054 H 1 UNK 0.0621 18 H1 -9.6413 -4.6599 3.7087 H 1 UNK 0.0619 19 H2 -7.6777 -4.6376 2.3052 H 1 UNK 0.0655 20 H3 -8.6042 -9.3259 5.5878 H 1 UNK 0.0353 21 H4 -9.9239 -9.5957 4.5570 H 1 UNK 0.0353 22 H5 -6.6409 -11.7340 3.7540 H 1 UNK 0.0268 23 H6 -8.0243 -11.8486 4.8152 H 1 UNK 0.0268 24 H7 -6.7062 -10.7722 5.2113 H 1 UNK 0.0268 25 H8 -8.0732 -11.1777 1.8155 H 1 UNK 0.0268 26 H9 -9.1663 -9.8161 1.8816 H 1 UNK 0.0268 27 H10 -9.5219 -11.2668 2.7883 H 1 UNK 0.0268 28 H11 -4.3675 -6.5758 -0.0229 H 1 UNK 0.1517 29 H12 -6.4182 -7.6455 -1.8853 H 1 UNK 0.0427 30 H13 -4.7332 -8.1006 -1.9669 H 1 UNK 0.0427 31 H14 -5.2184 -6.4709 -2.3687 H 1 UNK 0.0427 @BOND 1 16 12 1 2 12 13 am 3 14 13 2 4 13 15 1 5 15 1 1 6 11 8 1 7 1 6 ar 8 1 2 ar 9 6 5 ar 10 9 2 1 11 9 8 1 12 2 3 ar 13 5 4 ar 14 8 10 1 15 8 7 1 16 3 4 ar 17 3 7 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 10 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 16 29 1 31 16 30 1 32 16 31 1 @MOLECULE FDBF04631 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1070 -4.6500 0.5460 N.4 1 UNK 0.2266 2 C -3.0190 -4.0550 1.3340 C.3 1 UNK -0.0446 3 C1 -4.3410 -3.8890 -0.6880 C.3 1 UNK -0.0287 4 C2 -3.2460 -4.2160 -1.7050 C.3 1 UNK -0.0219 5 C3 -5.7050 -4.2650 -1.2690 C.3 1 UNK -0.0219 6 H -3.8576 -5.6090 0.3041 H 1 UNK 0.2013 7 H1 -4.9600 -4.6324 1.1050 H 1 UNK 0.2013 8 H2 -2.1158 -4.0661 0.7604 H 1 UNK 0.0777 9 H3 -2.8784 -4.6201 2.2316 H 1 UNK 0.0777 10 H4 -3.2704 -3.0454 1.5839 H 1 UNK 0.0777 11 H5 -4.3232 -2.8418 -0.4691 H 1 UNK 0.0845 12 H6 -3.2638 -5.2632 -1.9239 H 1 UNK 0.0284 13 H7 -2.2918 -3.9527 -1.2988 H 1 UNK 0.0284 14 H8 -3.4165 -3.6608 -2.6036 H 1 UNK 0.0284 15 H9 -5.7230 -5.3122 -1.4879 H 1 UNK 0.0284 16 H10 -5.8752 -3.7097 -2.1677 H 1 UNK 0.0284 17 H11 -6.4710 -4.0361 -0.5578 H 1 UNK 0.0284 @BOND 1 4 3 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 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 FDBF04632 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1070 -4.6500 0.5460 N.3 1 UNK -0.2634 2 S -3.7730 -6.3460 0.1890 S.3 1 UNK -0.0981 3 C -4.3410 -3.8890 -0.6880 C.3 1 UNK 0.0121 4 C1 -3.2460 -4.2160 -1.7050 C.3 1 UNK -0.0491 5 C2 -5.7050 -4.2650 -1.2690 C.3 1 UNK -0.0491 6 H -4.9362 -4.5905 1.1370 H 1 UNK 0.1351 7 H1 -2.6681 -6.4343 -0.5991 H 1 UNK 0.1193 8 H2 -4.3232 -2.8418 -0.4691 H 1 UNK 0.0464 9 H3 -3.2638 -5.2632 -1.9239 H 1 UNK 0.0245 10 H4 -2.2918 -3.9527 -1.2988 H 1 UNK 0.0245 11 H5 -3.4165 -3.6608 -2.6036 H 1 UNK 0.0245 12 H6 -5.7230 -5.3122 -1.4879 H 1 UNK 0.0245 13 H7 -5.8752 -3.7097 -2.1677 H 1 UNK 0.0245 14 H8 -6.4710 -4.0361 -0.5578 H 1 UNK 0.0245 @BOND 1 4 3 1 2 5 3 1 3 3 1 1 4 2 1 1 5 1 6 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 FDBF04633 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4520 -2.6780 1.8420 C.3 1 UNK -0.0245 2 N -4.1070 -4.6500 0.5460 N.4 1 UNK 0.2286 3 C1 -3.0190 -4.0550 1.3340 C.3 1 UNK -0.0363 4 C2 -4.3410 -3.8890 -0.6880 C.3 1 UNK -0.0284 5 C3 -3.2460 -4.2160 -1.7050 C.3 1 UNK -0.0219 6 C4 -5.7050 -4.2650 -1.2690 C.3 1 UNK -0.0219 7 H -2.6599 -2.2443 2.4159 H 1 UNK 0.0281 8 H1 -4.3220 -2.7818 2.4562 H 1 UNK 0.0281 9 H2 -3.6768 -2.0451 1.0091 H 1 UNK 0.0281 10 H3 -3.8576 -5.6090 0.3041 H 1 UNK 0.2016 11 H4 -4.9600 -4.6324 1.1050 H 1 UNK 0.2016 12 H5 -2.1490 -3.9513 0.7198 H 1 UNK 0.0811 13 H6 -2.7939 -4.6881 2.1667 H 1 UNK 0.0811 14 H7 -4.3232 -2.8418 -0.4691 H 1 UNK 0.0845 15 H8 -3.2638 -5.2632 -1.9239 H 1 UNK 0.0284 16 H9 -2.2918 -3.9527 -1.2988 H 1 UNK 0.0284 17 H10 -3.4165 -3.6608 -2.6036 H 1 UNK 0.0284 18 H11 -5.7230 -5.3122 -1.4879 H 1 UNK 0.0284 19 H12 -5.8752 -3.7097 -2.1677 H 1 UNK 0.0284 20 H13 -6.4710 -4.0361 -0.5578 H 1 UNK 0.0284 @BOND 1 5 4 1 2 6 4 1 3 4 2 1 4 2 3 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 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 FDBF04634 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.1070 -4.6500 0.5460 N.3 1 UNK -0.2527 2 C -3.0190 -4.0550 1.3340 C.3 1 UNK -0.0020 3 S -3.7730 -6.3460 0.1890 S.3 1 UNK -0.0954 4 C1 -4.3410 -3.8890 -0.6880 C.3 1 UNK 0.0148 5 C2 -3.2460 -4.2160 -1.7050 C.3 1 UNK -0.0489 6 C3 -5.7050 -4.2650 -1.2690 C.3 1 UNK -0.0489 7 H -3.2452 -3.0290 1.5367 H 1 UNK 0.0400 8 H1 -2.1043 -4.1163 0.7823 H 1 UNK 0.0400 9 H2 -2.9152 -4.5864 2.2569 H 1 UNK 0.0400 10 H3 -4.7968 -6.8660 -0.5398 H 1 UNK 0.1195 11 H4 -4.3232 -2.8418 -0.4691 H 1 UNK 0.0466 12 H5 -3.2638 -5.2632 -1.9239 H 1 UNK 0.0245 13 H6 -2.2918 -3.9527 -1.2988 H 1 UNK 0.0245 14 H7 -3.4165 -3.6608 -2.6036 H 1 UNK 0.0245 15 H8 -5.7230 -5.3122 -1.4879 H 1 UNK 0.0245 16 H9 -5.8752 -3.7097 -2.1677 H 1 UNK 0.0245 17 H10 -6.4710 -4.0361 -0.5578 H 1 UNK 0.0245 @BOND 1 5 4 1 2 6 4 1 3 4 1 1 4 3 1 1 5 1 2 1 6 2 7 1 7 2 8 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 @MOLECULE FDBF04635 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4520 -2.6780 1.8420 C.3 1 UNK -0.0515 2 N -4.1070 -4.6500 0.5460 N.3 1 UNK -0.2499 3 C1 -3.0190 -4.0550 1.3340 C.3 1 UNK 0.0068 4 S -3.7730 -6.3460 0.1890 S.3 1 UNK -0.0952 5 C2 -4.3410 -3.8890 -0.6880 C.3 1 UNK 0.0151 6 C3 -3.2460 -4.2160 -1.7050 C.3 1 UNK -0.0489 7 C4 -5.7050 -4.2650 -1.2690 C.3 1 UNK -0.0489 8 H -2.6599 -2.2443 2.4159 H 1 UNK 0.0242 9 H1 -4.3220 -2.7818 2.4562 H 1 UNK 0.0242 10 H2 -3.6768 -2.0451 1.0091 H 1 UNK 0.0242 11 H3 -2.1490 -3.9513 0.7198 H 1 UNK 0.0433 12 H4 -2.7939 -4.6881 2.1667 H 1 UNK 0.0433 13 H5 -4.7968 -6.8660 -0.5398 H 1 UNK 0.1195 14 H6 -4.3232 -2.8418 -0.4691 H 1 UNK 0.0466 15 H7 -3.2638 -5.2632 -1.9239 H 1 UNK 0.0245 16 H8 -2.2918 -3.9527 -1.2988 H 1 UNK 0.0245 17 H9 -3.4165 -3.6608 -2.6036 H 1 UNK 0.0245 18 H10 -5.7230 -5.3122 -1.4879 H 1 UNK 0.0245 19 H11 -5.8752 -3.7097 -2.1677 H 1 UNK 0.0245 20 H12 -6.4710 -4.0361 -0.5578 H 1 UNK 0.0245 @BOND 1 6 5 1 2 7 5 1 3 5 2 1 4 4 2 1 5 2 3 1 6 3 1 1 7 1 8 1 8 1 9 1 9 1 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 16 6 17 1 17 7 18 1 18 7 19 1 19 7 20 1 @MOLECULE FDBF04636 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2620 1.4330 0.1280 C.3 1 UNK -0.0436 2 N -0.1930 -0.0340 0.1820 N.4 1 UNK 0.2287 3 C1 0.3030 -0.4890 1.4880 C.3 1 UNK -0.0436 4 C2 -1.4980 -0.6340 -0.1230 C.3 1 UNK -0.0436 5 H -0.6253 1.7379 -0.8311 H 1 UNK 0.0777 6 H1 0.7140 1.8420 0.2863 H 1 UNK 0.0777 7 H2 -0.9249 1.7872 0.8896 H 1 UNK 0.0777 8 H3 0.4682 -0.3434 -0.5304 H 1 UNK 0.2025 9 H4 -0.3742 -0.1766 2.2553 H 1 UNK 0.0777 10 H5 1.2685 -0.0652 1.6702 H 1 UNK 0.0777 11 H6 0.3760 -1.5565 1.4896 H 1 UNK 0.0777 12 H7 -2.2128 -0.3252 0.6109 H 1 UNK 0.0777 13 H8 -1.4119 -1.7005 -0.1104 H 1 UNK 0.0777 14 H9 -1.8202 -0.3136 -1.0917 H 1 UNK 0.0777 @BOND 1 4 2 1 2 1 2 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 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF04637 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.5050 -4.3720 -2.2530 S.3 1 UNK -0.0684 2 O 0.3930 -4.6690 -3.3130 O.3 1 UNK -0.2765 3 O1 -0.4570 -5.0190 -0.9890 O.3 1 UNK -0.2765 4 C -2.1280 -4.6370 -2.8860 C.ar 1 UNK 0.0806 5 C1 -2.3420 -4.6580 -4.2520 C.ar 1 UNK -0.0373 6 C2 -3.6140 -4.8700 -4.7480 C.ar 1 UNK -0.0600 7 C3 -4.6740 -5.0530 -3.8800 C.ar 1 UNK -0.0616 8 C4 -4.4600 -5.0270 -2.5140 C.ar 1 UNK -0.0600 9 C5 -3.1870 -4.8190 -2.0170 C.ar 1 UNK -0.0373 10 H 0.1825 -4.1140 -4.0802 H 1 UNK 0.2421 11 H1 0.4229 -4.9004 -0.5983 H 1 UNK 0.2421 12 H2 -1.5521 -4.5154 -4.9006 H 1 UNK 0.0636 13 H3 -3.7728 -4.8917 -5.7675 H 1 UNK 0.0618 14 H4 -5.6243 -5.2089 -4.2510 H 1 UNK 0.0618 15 H5 -5.2511 -5.1630 -1.8653 H 1 UNK 0.0618 16 H6 -3.0275 -4.7996 -0.9976 H 1 UNK 0.0636 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 8 ar 5 2 1 1 6 4 1 1 7 4 9 ar 8 8 9 ar 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 FDBF04638 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3220 -2.1300 -0.3900 C.3 1 UNK -0.0245 2 C1 -0.2620 1.4330 0.1280 C.3 1 UNK -0.0434 3 N -0.1930 -0.0340 0.1820 N.4 1 UNK 0.2307 4 C2 0.3030 -0.4890 1.4880 C.3 1 UNK -0.0434 5 C3 -1.4980 -0.6340 -0.1230 C.3 1 UNK -0.0353 6 H -2.2731 -2.5670 -0.6122 H 1 UNK 0.0281 7 H1 -0.9071 -2.6006 0.4767 H 1 UNK 0.0281 8 H2 -0.6627 -2.2688 -1.2213 H 1 UNK 0.0281 9 H3 -0.6253 1.7379 -0.8311 H 1 UNK 0.0777 10 H4 0.7140 1.8420 0.2863 H 1 UNK 0.0777 11 H5 -0.9249 1.7872 0.8896 H 1 UNK 0.0777 12 H6 0.4682 -0.3434 -0.5304 H 1 UNK 0.2028 13 H7 -0.3742 -0.1766 2.2553 H 1 UNK 0.0777 14 H8 1.2685 -0.0652 1.6702 H 1 UNK 0.0777 15 H9 0.3760 -1.5565 1.4896 H 1 UNK 0.0777 16 H10 -2.1573 -0.4953 0.7083 H 1 UNK 0.0811 17 H11 -1.9128 -0.1635 -0.9899 H 1 UNK 0.0811 @BOND 1 1 5 1 2 5 3 1 3 2 3 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 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF04639 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3220 -2.1300 -0.3900 C.3 1 UNK -0.0219 2 C1 -0.2620 1.4330 0.1280 C.3 1 UNK -0.0431 3 N -0.1930 -0.0340 0.1820 N.4 1 UNK 0.2327 4 C2 0.3030 -0.4890 1.4880 C.3 1 UNK -0.0431 5 C3 -1.4980 -0.6340 -0.1230 C.3 1 UNK -0.0271 6 C4 -2.4420 -0.4350 1.0650 C.3 1 UNK -0.0219 7 H -0.6620 -2.2688 -1.2206 H 1 UNK 0.0284 8 H1 -2.2730 -2.5668 -0.6132 H 1 UNK 0.0284 9 H2 -0.9080 -2.6008 0.4771 H 1 UNK 0.0284 10 H3 -0.6253 1.7379 -0.8311 H 1 UNK 0.0777 11 H4 0.7140 1.8420 0.2863 H 1 UNK 0.0777 12 H5 -0.9249 1.7872 0.8896 H 1 UNK 0.0777 13 H6 0.4682 -0.3434 -0.5304 H 1 UNK 0.2030 14 H7 -0.3742 -0.1766 2.2553 H 1 UNK 0.0777 15 H8 1.2685 -0.0652 1.6702 H 1 UNK 0.0777 16 H9 0.3760 -1.5565 1.4896 H 1 UNK 0.0777 17 H10 -1.9125 -0.1635 -0.9900 H 1 UNK 0.0845 18 H11 -2.0279 -0.9054 1.9323 H 1 UNK 0.0284 19 H12 -3.3929 -0.8719 0.8420 H 1 UNK 0.0284 20 H13 -2.5652 0.6114 1.2513 H 1 UNK 0.0284 @BOND 1 1 5 1 2 5 3 1 3 5 6 1 4 2 3 1 5 3 4 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 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 FDBF04640 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3220 -2.1300 -0.3900 C.3 1 UNK 0.0309 2 S -0.3190 -2.3640 -1.8830 S.3 1 UNK -0.1730 3 C1 -0.2620 1.4330 0.1280 C.3 1 UNK -0.0433 4 N -0.1930 -0.0340 0.1820 N.4 1 UNK 0.2315 5 C2 0.3030 -0.4890 1.4880 C.3 1 UNK -0.0433 6 C3 -1.4980 -0.6340 -0.1230 C.3 1 UNK -0.0234 7 H -0.8312 -2.5859 0.4444 H 1 UNK 0.0426 8 H1 -2.2814 -2.5825 -0.5304 H 1 UNK 0.0426 9 H2 0.9005 -1.7889 -1.7046 H 1 UNK 0.1018 10 H3 -0.6253 1.7379 -0.8311 H 1 UNK 0.0777 11 H4 0.7140 1.8420 0.2863 H 1 UNK 0.0777 12 H5 -0.9249 1.7872 0.8896 H 1 UNK 0.0777 13 H6 0.4682 -0.3434 -0.5304 H 1 UNK 0.2028 14 H7 -0.3742 -0.1766 2.2553 H 1 UNK 0.0777 15 H8 1.2685 -0.0652 1.6702 H 1 UNK 0.0777 16 H9 0.3760 -1.5565 1.4896 H 1 UNK 0.0777 17 H10 -2.1573 -0.4953 0.7083 H 1 UNK 0.0822 18 H11 -1.9128 -0.1635 -0.9899 H 1 UNK 0.0822 @BOND 1 2 1 1 2 1 6 1 3 6 4 1 4 3 4 1 5 4 5 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 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF04641 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3220 -2.1300 -0.3900 C.3 1 UNK -0.0096 2 S -0.3190 -2.3640 -1.8830 S.3 1 UNK -0.1783 3 C1 -1.4980 -0.6340 -0.1230 C.3 1 UNK -0.0471 4 C2 -2.4420 -0.4350 1.0650 C.3 1 UNK -0.0645 5 H -0.8312 -2.5859 0.4444 H 1 UNK 0.0374 6 H1 -2.2814 -2.5825 -0.5304 H 1 UNK 0.0374 7 H2 0.9005 -1.7889 -1.7046 H 1 UNK 0.1016 8 H3 -1.9120 -0.1633 -0.9902 H 1 UNK 0.0270 9 H4 -0.5470 -0.1974 0.1003 H 1 UNK 0.0270 10 H5 -3.3931 -0.8715 0.8418 H 1 UNK 0.0230 11 H6 -2.5648 0.6114 1.2516 H 1 UNK 0.0230 12 H7 -2.0281 -0.9058 1.9322 H 1 UNK 0.0230 @BOND 1 2 1 1 2 1 3 1 3 3 4 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 11 4 12 1 @MOLECULE FDBF04642 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3220 -2.1300 -0.3900 C.3 1 UNK 0.0034 2 S -0.3190 -2.3640 -1.8830 S.3 1 UNK -0.0017 3 S1 -0.5050 -4.3720 -2.2530 S.O2 1 UNK 0.0481 4 O 0.3930 -4.6690 -3.3130 O.2 1 UNK -0.1581 5 O1 -0.4570 -5.0190 -0.9890 O.2 1 UNK -0.1581 6 C1 -2.1280 -4.6370 -2.8860 C.ar 1 UNK 0.1001 7 C2 -2.3420 -4.6580 -4.2520 C.ar 1 UNK -0.0359 8 C3 -3.6140 -4.8700 -4.7480 C.ar 1 UNK -0.0599 9 C4 -4.6740 -5.0530 -3.8800 C.ar 1 UNK -0.0616 10 C5 -4.4600 -5.0270 -2.5140 C.ar 1 UNK -0.0599 11 C6 -3.1870 -4.8190 -2.0170 C.ar 1 UNK -0.0359 12 H -1.2966 -1.1001 -0.1011 H 1 UNK 0.0356 13 H1 -0.9286 -2.7324 0.4020 H 1 UNK 0.0356 14 H2 -2.3325 -2.4195 -0.5901 H 1 UNK 0.0356 15 H3 -1.5521 -4.5154 -4.9006 H 1 UNK 0.0637 16 H4 -3.7728 -4.8917 -5.7675 H 1 UNK 0.0618 17 H5 -5.6243 -5.2089 -4.2510 H 1 UNK 0.0618 18 H6 -5.2511 -5.1630 -1.8653 H 1 UNK 0.0618 19 H7 -3.0275 -4.7996 -0.9976 H 1 UNK 0.0637 @BOND 1 8 7 ar 2 8 9 ar 3 7 6 ar 4 9 10 ar 5 4 3 2 6 6 3 1 7 6 11 ar 8 10 11 ar 9 3 2 1 10 3 5 2 11 2 1 1 12 1 12 1 13 1 13 1 14 1 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 10 18 1 19 11 19 1 @MOLECULE FDBF04643 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3220 -2.1300 -0.3900 C.3 1 UNK 0.0335 2 S -0.3190 -2.3640 -1.8830 S.3 1 UNK -0.1727 3 C1 -0.2620 1.4330 0.1280 C.3 1 UNK -0.0431 4 N -0.1930 -0.0340 0.1820 N.4 1 UNK 0.2334 5 C2 0.3030 -0.4890 1.4880 C.3 1 UNK -0.0431 6 C3 -1.4980 -0.6340 -0.1230 C.3 1 UNK -0.0153 7 C4 -2.4420 -0.4350 1.0650 C.3 1 UNK -0.0208 8 H -0.8312 -2.5859 0.4444 H 1 UNK 0.0429 9 H1 -2.2814 -2.5825 -0.5304 H 1 UNK 0.0429 10 H2 0.9005 -1.7889 -1.7046 H 1 UNK 0.1018 11 H3 -0.6253 1.7379 -0.8311 H 1 UNK 0.0777 12 H4 0.7140 1.8420 0.2863 H 1 UNK 0.0777 13 H5 -0.9249 1.7872 0.8896 H 1 UNK 0.0777 14 H6 0.4682 -0.3434 -0.5304 H 1 UNK 0.2031 15 H7 -0.3742 -0.1766 2.2553 H 1 UNK 0.0777 16 H8 1.2685 -0.0652 1.6702 H 1 UNK 0.0777 17 H9 0.3760 -1.5565 1.4896 H 1 UNK 0.0777 18 H10 -1.9125 -0.1635 -0.9900 H 1 UNK 0.0856 19 H11 -2.0279 -0.9054 1.9323 H 1 UNK 0.0284 20 H12 -3.3929 -0.8719 0.8420 H 1 UNK 0.0284 21 H13 -2.5652 0.6114 1.2513 H 1 UNK 0.0284 @BOND 1 2 1 1 2 1 6 1 3 6 4 1 4 6 7 1 5 3 4 1 6 4 5 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 5 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 FDBF04644 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4980 -0.6340 -0.1230 C.3 1 UNK -0.0547 2 C1 -2.4420 -0.4350 1.0650 C.3 1 UNK 0.0123 3 S -2.8110 1.3310 1.2550 S.3 1 UNK 0.0014 4 S1 -3.9850 1.7350 -0.3760 S.O2 1 UNK 0.0483 5 O -4.1530 3.1450 -0.4100 O.2 1 UNK -0.1581 6 O1 -3.4400 0.9910 -1.4570 O.2 1 UNK -0.1581 7 C2 -5.5770 1.0520 -0.0550 C.ar 1 UNK 0.1001 8 C3 -6.5430 1.8160 0.5730 C.ar 1 UNK -0.0359 9 C4 -7.7940 1.2820 0.8210 C.ar 1 UNK -0.0599 10 C5 -8.0750 -0.0200 0.4500 C.ar 1 UNK -0.0616 11 C6 -7.1070 -0.7860 -0.1730 C.ar 1 UNK -0.0599 12 C7 -5.8580 -0.2500 -0.4250 C.ar 1 UNK -0.0359 13 H -1.2804 -1.6756 -0.2350 H 1 UNK 0.0238 14 H1 -0.5892 -0.0963 0.0496 H 1 UNK 0.0238 15 H2 -1.9644 -0.2692 -1.0142 H 1 UNK 0.0238 16 H3 -1.9756 -0.7998 1.9562 H 1 UNK 0.0389 17 H4 -3.3508 -0.9727 0.8923 H 1 UNK 0.0389 18 H5 -6.3303 2.7852 0.8568 H 1 UNK 0.0637 19 H6 -8.5176 1.8549 1.2828 H 1 UNK 0.0618 20 H7 -9.0075 -0.4202 0.6381 H 1 UNK 0.0618 21 H8 -7.3170 -1.7578 -0.4498 H 1 UNK 0.0618 22 H9 -5.1353 -0.8218 -0.8894 H 1 UNK 0.0637 @BOND 1 6 4 2 2 12 11 ar 3 12 7 ar 4 5 4 2 5 4 7 1 6 4 3 1 7 11 10 ar 8 1 2 1 9 7 8 ar 10 10 9 ar 11 8 9 ar 12 2 3 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 12 22 1 @MOLECULE FDBF04645 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3220 -2.1300 -0.3900 C.3 1 UNK -0.0208 2 C1 -0.2620 1.4330 0.1280 C.3 1 UNK -0.0431 3 N -0.1930 -0.0340 0.1820 N.4 1 UNK 0.2334 4 C2 0.3030 -0.4890 1.4880 C.3 1 UNK -0.0431 5 C3 -1.4980 -0.6340 -0.1230 C.3 1 UNK -0.0153 6 C4 -2.4420 -0.4350 1.0650 C.3 1 UNK 0.0335 7 S -2.8110 1.3310 1.2550 S.3 1 UNK -0.1727 8 H -0.6620 -2.2688 -1.2206 H 1 UNK 0.0284 9 H1 -2.2730 -2.5668 -0.6132 H 1 UNK 0.0284 10 H2 -0.9080 -2.6008 0.4771 H 1 UNK 0.0284 11 H3 -0.6253 1.7379 -0.8311 H 1 UNK 0.0777 12 H4 0.7140 1.8420 0.2863 H 1 UNK 0.0777 13 H5 -0.9249 1.7872 0.8896 H 1 UNK 0.0777 14 H6 0.4682 -0.3434 -0.5304 H 1 UNK 0.2031 15 H7 -0.3742 -0.1766 2.2553 H 1 UNK 0.0777 16 H8 1.2685 -0.0652 1.6702 H 1 UNK 0.0777 17 H9 0.3760 -1.5565 1.4896 H 1 UNK 0.0777 18 H10 -1.9125 -0.1635 -0.9900 H 1 UNK 0.0856 19 H11 -1.9756 -0.7998 1.9562 H 1 UNK 0.0429 20 H12 -3.3508 -0.9727 0.8923 H 1 UNK 0.0429 21 H13 -1.6559 2.0144 1.4745 H 1 UNK 0.1018 @BOND 1 1 5 1 2 5 3 1 3 5 6 1 4 2 3 1 5 3 4 1 6 6 7 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 4 16 1 16 4 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 7 21 1 @MOLECULE FDBF04646 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.5050 -4.3720 -2.2530 S.O 1 UNK -0.0191 2 O 0.3930 -4.6690 -3.3130 O.2 1 UNK -0.1699 3 O1 -0.4570 -5.0190 -0.9890 O.3 1 UNK -0.2715 4 H -1.7520 -4.6033 -2.7440 H 1 UNK 0.2181 5 H1 0.4172 -4.8855 -0.5904 H 1 UNK 0.2426 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 @MOLECULE FDBF04647 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0210 0.1070 6.2460 C.ar 1 UNK -0.0334 2 C1 3.2470 0.7530 7.1910 C.ar 1 UNK -0.0549 3 C2 2.5990 0.0210 8.1740 C.ar 1 UNK -0.0262 4 C3 2.7390 -1.3610 8.2130 C.ar 1 UNK 0.1234 5 C4 3.5200 -2.0020 7.2680 C.ar 1 UNK -0.0262 6 C5 4.1600 -1.2690 6.2860 C.ar 1 UNK -0.0549 7 F 2.1130 -2.0770 9.1720 F 1 UNK -0.2055 8 C6 4.7210 0.9020 5.1740 C.3 1 UNK 0.0598 9 C7 6.1340 1.0860 5.5430 C.1 1 UNK 0.0672 10 N 7.2250 1.2280 5.8270 N.1 1 UNK -0.1962 11 H 3.1513 1.7802 7.1650 H 1 UNK 0.0621 12 H1 2.0139 0.5014 8.8753 H 1 UNK 0.0646 13 H2 3.6249 -3.0283 7.2961 H 1 UNK 0.0646 14 H3 4.7422 -1.7488 5.5818 H 1 UNK 0.0621 15 H4 4.6608 0.3767 4.2438 H 1 UNK 0.0467 16 H5 4.2510 1.8581 5.0749 H 1 UNK 0.0467 @BOND 1 8 9 1 2 8 1 1 3 9 10 3 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 4 7 1 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF04648 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0210 0.1070 6.2460 C.ar 1 UNK -0.0581 2 C1 3.2470 0.7530 7.1910 C.ar 1 UNK -0.0173 3 C2 2.5990 0.0210 8.1740 C.ar 1 UNK 0.1519 4 C3 2.7390 -1.3610 8.2130 C.ar 1 UNK 0.1645 5 C4 3.5200 -2.0020 7.2680 C.ar 1 UNK -0.0228 6 C5 4.1600 -1.2690 6.2860 C.ar 1 UNK -0.0588 7 F 2.1130 -2.0770 9.1720 F 1 UNK -0.2017 8 O 1.8320 0.6540 9.1010 O.3 1 UNK -0.5039 9 H 4.4961 0.6517 5.5093 H 1 UNK 0.0619 10 H1 3.1513 1.7802 7.1650 H 1 UNK 0.0655 11 H2 3.6249 -3.0283 7.2961 H 1 UNK 0.0647 12 H3 4.7422 -1.7488 5.5818 H 1 UNK 0.0618 13 H4 1.7381 1.5859 9.0740 H 1 UNK 0.2923 @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 8 1 8 4 7 1 9 1 9 1 10 2 10 1 11 5 11 1 12 6 12 1 13 8 13 1 @MOLECULE FDBF04649 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0210 0.1070 6.2460 C.ar 1 UNK -0.0300 2 C1 3.2470 0.7530 7.1910 C.ar 1 UNK -0.0132 3 C2 2.5990 0.0210 8.1740 C.ar 1 UNK 0.1522 4 C3 2.7390 -1.3610 8.2130 C.ar 1 UNK 0.1646 5 C4 3.5200 -2.0020 7.2680 C.ar 1 UNK -0.0225 6 C5 4.1600 -1.2690 6.2860 C.ar 1 UNK -0.0547 7 F 2.1130 -2.0770 9.1720 F 1 UNK -0.2017 8 C6 4.7210 0.9020 5.1740 C.3 1 UNK 0.0599 9 C7 6.1340 1.0860 5.5430 C.1 1 UNK 0.0672 10 N 7.2250 1.2280 5.8270 N.1 1 UNK -0.1962 11 O 1.8320 0.6540 9.1010 O.3 1 UNK -0.5039 12 H 3.1513 1.7802 7.1650 H 1 UNK 0.0658 13 H1 3.6249 -3.0283 7.2961 H 1 UNK 0.0647 14 H2 4.7422 -1.7488 5.5818 H 1 UNK 0.0621 15 H3 4.6608 0.3767 4.2438 H 1 UNK 0.0467 16 H4 4.2510 1.8581 5.0749 H 1 UNK 0.0467 17 H5 1.7381 1.5859 9.0740 H 1 UNK 0.2923 @BOND 1 8 9 1 2 8 1 1 3 9 10 3 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 3 11 1 11 4 7 1 12 2 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 8 16 1 17 11 17 1 @MOLECULE FDBF04650 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0210 0.1070 6.2460 C.ar 1 UNK -0.0616 2 C1 3.2470 0.7530 7.1910 C.ar 1 UNK -0.0590 3 C2 2.5990 0.0210 8.1740 C.ar 1 UNK -0.0265 4 C3 2.7390 -1.3610 8.2130 C.ar 1 UNK 0.1234 5 C4 3.5200 -2.0020 7.2680 C.ar 1 UNK -0.0265 6 C5 4.1600 -1.2690 6.2860 C.ar 1 UNK -0.0590 7 F 2.1130 -2.0770 9.1720 F 1 UNK -0.2055 8 H 4.4961 0.6517 5.5093 H 1 UNK 0.0618 9 H1 3.1513 1.7802 7.1650 H 1 UNK 0.0618 10 H2 2.0139 0.5014 8.8753 H 1 UNK 0.0646 11 H3 3.6249 -3.0283 7.2961 H 1 UNK 0.0646 12 H4 4.7422 -1.7488 5.5818 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 FDBF04651 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6940 0.4720 0.4200 C.3 1 UNK -0.0393 2 C1 0.6530 -1.0200 0.2110 C.ar 1 UNK -0.0441 3 C2 0.7360 -1.8800 1.3040 C.ar 1 UNK -0.0585 4 C3 0.6920 -3.2590 1.1030 C.ar 1 UNK -0.0615 5 C4 0.5770 -3.7640 -0.1750 C.ar 1 UNK -0.0614 6 C5 0.4990 -2.9050 -1.2570 C.ar 1 UNK -0.0551 7 C6 0.5380 -1.5360 -1.0640 C.ar 1 UNK -0.0074 8 C7 0.4530 -0.6070 -2.2470 C.3 1 UNK 0.1175 9 O 0.3380 -1.3860 -3.4670 O.3 1 UNK -0.4621 10 C8 0.2520 -0.7040 -4.6200 C.2 1 UNK 0.2946 11 O1 0.2720 0.5040 -4.6100 O.2 1 UNK -0.2546 12 H 0.6184 0.9668 -0.5257 H 1 UNK 0.0278 13 H1 1.6165 0.7410 0.8906 H 1 UNK 0.0278 14 H2 -0.1238 0.7674 1.0435 H 1 UNK 0.0278 15 H3 0.8296 -1.4980 2.2581 H 1 UNK 0.0620 16 H4 0.7454 -3.9008 1.9094 H 1 UNK 0.0618 17 H5 0.5491 -4.7847 -0.3248 H 1 UNK 0.0618 18 H6 0.4114 -3.2873 -2.2116 H 1 UNK 0.0621 19 H7 -0.4053 0.0236 -2.1443 H 1 UNK 0.0749 20 H8 1.3357 -0.0038 -2.2909 H 1 UNK 0.0749 21 H9 0.1688 -1.2114 -5.5148 H 1 UNK 0.1512 @BOND 1 10 11 2 2 10 9 1 3 9 8 1 4 8 7 1 5 6 7 ar 6 6 5 ar 7 7 2 ar 8 5 4 ar 9 2 1 1 10 2 3 ar 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 5 17 1 18 6 18 1 19 8 19 1 20 8 20 1 21 10 21 1 @MOLECULE FDBF04652 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1310 -1.4450 -5.9270 C.3 1 UNK -0.0405 2 C1 -1.1070 -2.3200 -6.1300 C.3 1 UNK -0.0280 3 C2 -0.9690 -1.0000 -6.8920 C.3 1 UNK -0.0161 4 C3 -0.9340 -3.6160 -6.9260 C.3 1 UNK -0.0593 5 C4 -2.1280 -2.3760 -4.9920 C.3 1 UNK -0.0593 6 C5 -1.8490 0.1470 -6.4630 C.2 1 UNK -0.0693 7 C6 -2.6930 0.6790 -7.3140 C.2 1 UNK 0.0009 8 Cl -2.7970 0.0640 -8.9340 Cl 1 UNK -0.0923 9 H 0.2734 -0.9260 -5.0022 H 1 UNK 0.0276 10 H1 1.1871 -1.5993 -6.0032 H 1 UNK 0.0276 11 H2 -1.0022 -0.7136 -7.9224 H 1 UNK 0.0349 12 H3 -0.2020 -3.4688 -7.6924 H 1 UNK 0.0235 13 H4 -1.8678 -3.8879 -7.3721 H 1 UNK 0.0235 14 H5 -0.6113 -4.3972 -6.2699 H 1 UNK 0.0235 15 H6 -2.9358 -3.0207 -5.2690 H 1 UNK 0.0235 16 H7 -2.5052 -1.3928 -4.8025 H 1 UNK 0.0235 17 H8 -1.6571 -2.7537 -4.1086 H 1 UNK 0.0235 18 H9 -1.7870 0.5131 -5.5001 H 1 UNK 0.0583 19 H10 -3.2957 1.4637 -7.0205 H 1 UNK 0.0743 @BOND 1 8 7 1 2 7 6 2 3 4 2 1 4 3 6 1 5 3 2 1 6 3 1 1 7 2 1 1 8 2 5 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 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 @MOLECULE FDBF04653 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8490 0.1470 -6.4630 C.2 1 UNK -0.0757 2 C1 -2.6930 0.6790 -7.3140 C.2 1 UNK 0.1136 3 Cl -2.7970 0.0640 -8.9340 Cl 1 UNK -0.0796 4 C2 -3.5720 1.8260 -6.8860 C.3 1 UNK 0.4272 5 F -3.3080 2.1420 -5.5490 F 1 UNK -0.1651 6 F1 -3.3090 2.9410 -7.6890 F 1 UNK -0.1651 7 F2 -4.9150 1.4590 -7.0220 F 1 UNK -0.1651 8 H -1.2470 -0.6384 -6.7559 H 1 UNK 0.0549 9 H1 -1.7867 0.5137 -5.5004 H 1 UNK 0.0549 @BOND 1 3 2 1 2 6 4 1 3 2 4 1 4 2 1 2 5 7 4 1 6 4 5 1 7 1 8 1 8 1 9 1 @MOLECULE FDBF04654 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4530 -0.6070 -2.2470 C.3 1 UNK 0.0817 2 O 0.3380 -1.3860 -3.4670 O.3 1 UNK -0.4677 3 C1 0.2520 -0.7040 -4.6200 C.2 1 UNK 0.3111 4 O1 0.2720 0.5040 -4.6100 O.2 1 UNK -0.2505 5 C2 0.1310 -1.4450 -5.9270 C.3 1 UNK 0.0688 6 C3 -1.1070 -2.3200 -6.1300 C.3 1 UNK -0.0144 7 C4 -0.9690 -1.0000 -6.8920 C.3 1 UNK -0.0025 8 C5 -0.9340 -3.6160 -6.9260 C.3 1 UNK -0.0585 9 C6 -2.1280 -2.3760 -4.9920 C.3 1 UNK -0.0585 10 C7 -1.8490 0.1470 -6.4630 C.2 1 UNK -0.0685 11 C8 -2.6930 0.6790 -7.3140 C.2 1 UNK 0.0009 12 Cl -2.7970 0.0640 -8.9340 Cl 1 UNK -0.0923 13 H 0.5131 -1.2669 -1.4068 H 1 UNK 0.0661 14 H1 -0.4051 0.0239 -2.1444 H 1 UNK 0.0661 15 H2 1.3358 -0.0040 -2.2907 H 1 UNK 0.0661 16 H3 1.1872 -1.5985 -6.0024 H 1 UNK 0.0425 17 H4 -1.0022 -0.7136 -7.9224 H 1 UNK 0.0357 18 H5 -0.2020 -3.4688 -7.6924 H 1 UNK 0.0235 19 H6 -1.8678 -3.8879 -7.3721 H 1 UNK 0.0235 20 H7 -0.6113 -4.3972 -6.2699 H 1 UNK 0.0235 21 H8 -2.9358 -3.0207 -5.2690 H 1 UNK 0.0235 22 H9 -2.5052 -1.3928 -4.8025 H 1 UNK 0.0235 23 H10 -1.6571 -2.7537 -4.1086 H 1 UNK 0.0235 24 H11 -1.7870 0.5131 -5.5001 H 1 UNK 0.0584 25 H12 -3.2957 1.4637 -7.0205 H 1 UNK 0.0743 @BOND 1 12 11 1 2 11 10 2 3 8 6 1 4 7 10 1 5 7 6 1 6 7 5 1 7 6 5 1 8 6 9 1 9 5 3 1 10 3 4 2 11 3 2 1 12 2 1 1 13 1 13 1 14 1 14 1 15 1 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 22 9 22 1 23 9 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBF04655 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8490 0.1470 -6.4630 C.2 1 UNK -0.0876 2 C1 -2.6930 0.6790 -7.3140 C.2 1 UNK -0.0025 3 Cl -2.7970 0.0640 -8.9340 Cl 1 UNK -0.0925 4 H -1.7876 0.5130 -5.5000 H 1 UNK 0.0543 5 H1 -1.2462 -0.6377 -6.7562 H 1 UNK 0.0543 6 H2 -3.2957 1.4637 -7.0205 H 1 UNK 0.0740 @BOND 1 1 2 2 2 2 3 1 3 1 4 1 4 1 5 1 5 2 6 1 @MOLECULE FDBF04656 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7000 -5.7380 -0.0950 C.2 1 UNK -0.0166 2 C1 2.0730 -4.4410 -0.3260 C.2 1 UNK 0.1600 3 C2 1.4010 -4.0230 0.9640 C.3 1 UNK 0.0509 4 C3 1.7060 -5.1760 1.9370 C.3 1 UNK 0.1312 5 C4 2.5190 -6.1690 1.1450 C.2 1 UNK -0.0290 6 O 2.0820 -3.8160 -1.3660 O.2 1 UNK -0.2925 7 C5 3.0510 -7.4700 1.6880 C.3 1 UNK -0.0399 8 O1 0.4710 -5.7870 2.3940 O.3 1 UNK -0.4562 9 C6 -0.0440 -5.3320 3.5470 C.2 1 UNK 0.3113 10 O2 0.5180 -4.4520 4.1550 O.2 1 UNK -0.2505 11 C7 -1.3240 -5.9200 4.0840 C.3 1 UNK 0.0621 12 C8 -1.2220 -7.2130 4.8940 C.3 1 UNK -0.0212 13 C9 -1.5340 -5.8910 5.5990 C.3 1 UNK -0.0337 14 C10 -2.3620 -8.2250 4.7560 C.3 1 UNK -0.0590 15 C11 0.1710 -7.8120 5.0980 C.3 1 UNK -0.0590 16 H 3.2243 -6.2598 -0.8146 H 1 UNK 0.0653 17 H1 0.3459 -3.9129 0.8243 H 1 UNK 0.0384 18 H2 1.7531 -3.0786 1.3232 H 1 UNK 0.0384 19 H3 2.2312 -4.8358 2.8049 H 1 UNK 0.0786 20 H4 3.5918 -7.9825 0.9200 H 1 UNK 0.0276 21 H5 2.2353 -8.0793 2.0171 H 1 UNK 0.0276 22 H6 3.7037 -7.2721 2.5124 H 1 UNK 0.0276 23 H7 -1.8920 -5.6015 3.2349 H 1 UNK 0.0419 24 H8 -2.5102 -5.7161 6.0007 H 1 UNK 0.0279 25 H9 -1.1019 -5.3468 6.4127 H 1 UNK 0.0279 26 H10 -2.0057 -9.0964 4.2474 H 1 UNK 0.0235 27 H11 -3.1618 -7.7872 4.1960 H 1 UNK 0.0235 28 H12 -2.7154 -8.4989 5.7281 H 1 UNK 0.0235 29 H13 0.2487 -8.7285 4.5513 H 1 UNK 0.0235 30 H14 0.3281 -8.0033 6.1390 H 1 UNK 0.0235 31 H15 0.9104 -7.1232 4.7464 H 1 UNK 0.0235 @BOND 1 6 2 2 2 2 1 1 3 2 3 1 4 1 5 2 5 3 4 1 6 5 7 1 7 5 4 1 8 4 8 1 9 8 9 1 10 9 11 1 11 9 10 2 12 11 12 1 13 11 13 1 14 14 12 1 15 12 15 1 16 12 13 1 17 1 16 1 18 3 17 1 19 3 18 1 20 4 19 1 21 7 20 1 22 7 21 1 23 7 22 1 24 11 23 1 25 13 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 FDBF04657 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4700 -6.4980 -1.1440 C.3 1 UNK -0.0363 2 C1 2.7000 -5.7380 -0.0950 C.2 1 UNK -0.0055 3 C2 2.0730 -4.4410 -0.3260 C.2 1 UNK 0.1629 4 C3 1.4010 -4.0230 0.9640 C.3 1 UNK 0.0512 5 C4 1.7060 -5.1760 1.9370 C.3 1 UNK 0.1315 6 C5 2.5190 -6.1690 1.1450 C.2 1 UNK -0.0261 7 O 2.0820 -3.8160 -1.3660 O.2 1 UNK -0.2923 8 C6 3.0510 -7.4700 1.6880 C.3 1 UNK -0.0397 9 O1 0.4710 -5.7870 2.3940 O.3 1 UNK -0.4562 10 C7 -0.0440 -5.3320 3.5470 C.2 1 UNK 0.3113 11 O2 0.5180 -4.4520 4.1550 O.2 1 UNK -0.2505 12 C8 -1.3240 -5.9200 4.0840 C.3 1 UNK 0.0621 13 C9 -1.2220 -7.2130 4.8940 C.3 1 UNK -0.0212 14 C10 -1.5340 -5.8910 5.5990 C.3 1 UNK -0.0337 15 C11 -2.3620 -8.2250 4.7560 C.3 1 UNK -0.0590 16 C12 0.1710 -7.8120 5.0980 C.3 1 UNK -0.0590 17 H 3.4723 -5.9415 -2.0579 H 1 UNK 0.0279 18 H1 3.0075 -7.4491 -1.3068 H 1 UNK 0.0279 19 H2 4.4768 -6.6431 -0.8122 H 1 UNK 0.0279 20 H3 0.3459 -3.9129 0.8243 H 1 UNK 0.0385 21 H4 1.7531 -3.0786 1.3232 H 1 UNK 0.0385 22 H5 2.2312 -4.8358 2.8049 H 1 UNK 0.0786 23 H6 3.5918 -7.9825 0.9200 H 1 UNK 0.0276 24 H7 2.2353 -8.0793 2.0171 H 1 UNK 0.0276 25 H8 3.7037 -7.2721 2.5124 H 1 UNK 0.0276 26 H9 -1.8920 -5.6015 3.2349 H 1 UNK 0.0419 27 H10 -2.5102 -5.7161 6.0007 H 1 UNK 0.0279 28 H11 -1.1019 -5.3468 6.4127 H 1 UNK 0.0279 29 H12 -2.0057 -9.0964 4.2474 H 1 UNK 0.0235 30 H13 -3.1618 -7.7872 4.1960 H 1 UNK 0.0235 31 H14 -2.7154 -8.4989 5.7281 H 1 UNK 0.0235 32 H15 0.2487 -8.7285 4.5513 H 1 UNK 0.0235 33 H16 0.3281 -8.0033 6.1390 H 1 UNK 0.0235 34 H17 0.9104 -7.1232 4.7464 H 1 UNK 0.0235 @BOND 1 7 3 2 2 1 2 1 3 3 2 1 4 3 4 1 5 2 6 2 6 4 5 1 7 6 8 1 8 6 5 1 9 5 9 1 10 9 10 1 11 10 12 1 12 10 11 2 13 12 13 1 14 12 14 1 15 15 13 1 16 13 16 1 17 13 14 1 18 1 17 1 19 1 18 1 20 1 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 8 23 1 25 8 24 1 26 8 25 1 27 12 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 16 34 1 @MOLECULE FDBF04658 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0630 -2.1710 -1.6200 C.2 1 UNK -0.0805 2 C1 -0.3900 -2.4010 -2.8270 C.2 1 UNK -0.0731 3 C2 -1.0290 -3.6840 -3.3160 C.3 1 UNK -0.0317 4 C3 -1.3870 -3.4670 -4.8010 C.3 1 UNK -0.0491 5 C4 -0.4200 -2.3430 -5.2510 C.3 1 UNK -0.0491 6 C5 -0.3640 -1.4340 -3.9980 C.3 1 UNK -0.0317 7 C6 0.0130 1.5090 -0.3340 C.3 1 UNK -0.0587 8 C7 0.0190 -0.0130 -0.1770 C.3 1 UNK -0.0196 9 C8 1.3670 -0.6930 0.0710 C.3 1 UNK 0.0110 10 C9 0.6760 -0.8350 -1.2870 C.3 1 UNK -0.0085 11 C10 -1.2100 -0.6100 0.5110 C.3 1 UNK -0.0587 12 C11 2.5880 0.1880 0.1410 C.2 1 UNK 0.0459 13 O 2.9590 0.7860 -0.8410 O.co2 1 UNK -0.5495 14 O1 3.2630 0.3070 1.2950 O.co2 1 UNK -0.5495 15 H 0.0002 -2.9046 -0.8968 H 1 UNK 0.0575 16 H1 -0.3417 -4.4982 -3.2181 H 1 UNK 0.0310 17 H2 -1.9003 -3.9215 -2.7421 H 1 UNK 0.0310 18 H3 -1.2240 -4.3601 -5.3673 H 1 UNK 0.0268 19 H4 -2.4159 -3.2120 -4.9467 H 1 UNK 0.0268 20 H5 -0.8076 -1.8139 -6.0965 H 1 UNK 0.0268 21 H6 0.5385 -2.7020 -5.5629 H 1 UNK 0.0268 22 H7 -1.2099 -0.7795 -3.9672 H 1 UNK 0.0310 23 H8 0.5023 -0.8060 -3.9886 H 1 UNK 0.0310 24 H9 0.9118 1.8206 -0.8240 H 1 UNK 0.0235 25 H10 -0.0441 1.9669 0.6314 H 1 UNK 0.0235 26 H11 -0.8329 1.8039 -0.9192 H 1 UNK 0.0235 27 H12 1.7478 -1.3753 0.8020 H 1 UNK 0.0372 28 H13 0.9566 -0.6481 -2.3025 H 1 UNK 0.0355 29 H14 -2.0768 -0.0390 0.2511 H 1 UNK 0.0235 30 H15 -1.0719 -0.5858 1.5718 H 1 UNK 0.0235 31 H16 -1.3410 -1.6227 0.1914 H 1 UNK 0.0235 @BOND 1 5 4 1 2 5 6 1 3 4 3 1 4 6 2 1 5 3 2 1 6 2 1 2 7 1 10 1 8 10 8 1 9 10 9 1 10 13 12 ar 11 7 8 1 12 8 9 1 13 8 11 1 14 9 12 1 15 12 14 ar 16 1 15 1 17 3 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 7 25 1 27 7 26 1 28 9 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 11 31 1 @MOLECULE FDBF04659 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0540 1.1820 2.6610 C.ar 1 UNK -0.0128 2 C1 6.0070 0.3470 3.1140 C.ar 1 UNK 0.0946 3 O 6.2970 0.6820 4.3820 O.2 1 UNK -0.4708 4 C2 5.5340 1.7220 4.7560 C.ar 1 UNK 0.0919 5 C3 4.7470 2.0660 3.7210 C.ar 1 UNK -0.0210 6 C4 4.4300 1.1720 1.2900 C.3 1 UNK -0.0367 7 H 6.4414 -0.4206 2.5781 H 1 UNK 0.1032 8 H1 5.5490 2.1797 5.6808 H 1 UNK 0.1029 9 H2 4.0522 2.8289 3.7038 H 1 UNK 0.0652 10 H3 4.8657 0.3888 0.7055 H 1 UNK 0.0278 11 H4 4.6045 2.1132 0.8118 H 1 UNK 0.0278 12 H5 3.3765 1.0069 1.3788 H 1 UNK 0.0278 @BOND 1 6 1 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 5 4 ar 6 3 4 ar 7 2 7 1 8 4 8 1 9 5 9 1 10 6 10 1 11 6 11 1 12 6 12 1 @MOLECULE FDBF04660 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0540 1.1820 2.6610 C.ar 1 UNK -0.0237 2 C1 6.0070 0.3470 3.1140 C.ar 1 UNK 0.0921 3 O 6.2970 0.6820 4.3820 O.2 1 UNK -0.4681 4 C2 5.5340 1.7220 4.7560 C.ar 1 UNK 0.1018 5 C3 4.7470 2.0660 3.7210 C.ar 1 UNK -0.0210 6 C4 5.5540 2.3890 6.1070 C.3 1 UNK -0.0064 7 H 4.6289 1.1780 1.7206 H 1 UNK 0.0649 8 H1 6.4414 -0.4206 2.5781 H 1 UNK 0.1029 9 H2 4.0522 2.8289 3.7038 H 1 UNK 0.0652 10 H3 4.8424 3.1880 6.1209 H 1 UNK 0.0308 11 H4 6.5320 2.7790 6.2978 H 1 UNK 0.0308 12 H5 5.3018 1.6737 6.8617 H 1 UNK 0.0308 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 5 4 ar 5 3 4 ar 6 4 6 1 7 1 7 1 8 2 8 1 9 5 9 1 10 6 10 1 11 6 11 1 12 6 12 1 @MOLECULE FDBF04661 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0540 1.1820 2.6610 C.ar 1 UNK -0.0125 2 C1 6.0070 0.3470 3.1140 C.ar 1 UNK 0.0949 3 O 6.2970 0.6820 4.3820 O.2 1 UNK -0.4678 4 C2 5.5340 1.7220 4.7560 C.ar 1 UNK 0.1021 5 C3 4.7470 2.0660 3.7210 C.ar 1 UNK -0.0181 6 C4 4.4300 1.1720 1.2900 C.3 1 UNK -0.0367 7 C5 5.5540 2.3890 6.1070 C.3 1 UNK -0.0064 8 H 6.4414 -0.4206 2.5781 H 1 UNK 0.1032 9 H1 4.0522 2.8289 3.7038 H 1 UNK 0.0654 10 H2 4.8657 0.3888 0.7055 H 1 UNK 0.0278 11 H3 4.6045 2.1132 0.8118 H 1 UNK 0.0278 12 H4 3.3765 1.0069 1.3788 H 1 UNK 0.0278 13 H5 4.8424 3.1880 6.1209 H 1 UNK 0.0308 14 H6 6.5320 2.7790 6.2978 H 1 UNK 0.0308 15 H7 5.3018 1.6737 6.8617 H 1 UNK 0.0308 @BOND 1 6 1 1 2 1 2 ar 3 1 5 ar 4 2 3 ar 5 5 4 ar 6 3 4 ar 7 4 7 1 8 2 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 FDBF04662 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0630 -2.1710 -1.6200 C.2 1 UNK -0.0994 2 C1 -0.3900 -2.4010 -2.8270 C.2 1 UNK -0.0766 3 C2 -1.0290 -3.6840 -3.3160 C.3 1 UNK -0.0320 4 C3 -1.3870 -3.4670 -4.8010 C.3 1 UNK -0.0491 5 C4 -0.4200 -2.3430 -5.2510 C.3 1 UNK -0.0491 6 C5 -0.3640 -1.4340 -3.9980 C.3 1 UNK -0.0320 7 H -0.0051 -2.9025 -0.8952 H 1 UNK 0.0534 8 H1 0.4881 -1.2583 -1.3936 H 1 UNK 0.0534 9 H2 -1.9131 -3.8936 -2.7509 H 1 UNK 0.0310 10 H3 -0.3627 -4.5131 -3.1993 H 1 UNK 0.0310 11 H4 -2.4061 -3.1587 -4.9068 H 1 UNK 0.0268 12 H5 -1.2887 -4.3576 -5.3859 H 1 UNK 0.0268 13 H6 -0.8076 -1.8139 -6.0965 H 1 UNK 0.0268 14 H7 0.5385 -2.7020 -5.5629 H 1 UNK 0.0268 15 H8 0.5356 -0.8548 -3.9906 H 1 UNK 0.0310 16 H9 -1.1724 -0.7338 -3.9662 H 1 UNK 0.0310 @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 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 FDBF04663 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0540 1.1820 2.6610 C.ar 1 UNK -0.0239 2 C1 6.0070 0.3470 3.1140 C.ar 1 UNK 0.0917 3 O 6.2970 0.6820 4.3820 O.2 1 UNK -0.4710 4 C2 5.5340 1.7220 4.7560 C.ar 1 UNK 0.0917 5 C3 4.7470 2.0660 3.7210 C.ar 1 UNK -0.0239 6 H 4.6289 1.1780 1.7206 H 1 UNK 0.0649 7 H1 6.4414 -0.4206 2.5781 H 1 UNK 0.1029 8 H2 5.5490 2.1797 5.6808 H 1 UNK 0.1029 9 H3 4.0522 2.8289 3.7038 H 1 UNK 0.0649 @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 4 8 1 9 5 9 1 @MOLECULE FDBF04664 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1960 -3.2470 -0.8450 C.3 1 UNK -0.0587 2 C1 0.7010 -4.5770 -0.2820 C.3 1 UNK -0.0195 3 C2 1.4180 -4.5450 1.0690 C.3 1 UNK 0.0111 4 C3 2.2150 -4.7850 -0.2140 C.3 1 UNK -0.0063 5 C4 -0.1670 -5.7970 -0.5930 C.3 1 UNK -0.0587 6 C5 1.5720 -3.2060 1.7440 C.2 1 UNK 0.0459 7 O 1.1380 -2.2100 1.2170 O.co2 1 UNK -0.5495 8 O1 2.1930 -3.1210 2.9320 O.co2 1 UNK -0.5495 9 C6 2.7380 -6.1770 -0.4590 C.2 1 UNK -0.0501 10 C7 3.5670 -6.4020 -1.4520 C.2 1 UNK 0.1029 11 Cl 4.0620 -5.0960 -2.4820 Cl 1 UNK -0.0708 12 Cl1 4.1690 -8.0060 -1.7340 Cl 1 UNK -0.0708 13 H -0.2815 -3.4169 -1.7874 H 1 UNK 0.0235 14 H1 1.0217 -2.5798 -0.9787 H 1 UNK 0.0235 15 H2 -0.5054 -2.8142 -0.1627 H 1 UNK 0.0235 16 H3 1.3052 -5.0631 1.9984 H 1 UNK 0.0372 17 H4 3.0640 -4.3249 -0.6749 H 1 UNK 0.0355 18 H5 -0.6041 -5.6857 -1.5633 H 1 UNK 0.0235 19 H6 -0.9421 -5.8795 0.1400 H 1 UNK 0.0235 20 H7 0.4379 -6.6794 -0.5734 H 1 UNK 0.0235 21 H8 2.4444 -6.9536 0.1539 H 1 UNK 0.0598 @BOND 1 11 10 1 2 12 10 1 3 10 9 2 4 1 2 1 5 5 2 1 6 9 4 1 7 2 4 1 8 2 3 1 9 4 3 1 10 3 6 1 11 7 6 ar 12 6 8 ar 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 5 19 1 20 5 20 1 21 9 21 1 @MOLECULE FDBF04665 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3050 -1.8000 3.5230 C.3 1 UNK 0.0817 2 C1 0.1960 -3.2470 -0.8450 C.3 1 UNK -0.0585 3 C2 0.7010 -4.5770 -0.2820 C.3 1 UNK -0.0143 4 C3 1.4180 -4.5450 1.0690 C.3 1 UNK 0.0689 5 C4 2.2150 -4.7850 -0.2140 C.3 1 UNK -0.0011 6 C5 -0.1670 -5.7970 -0.5930 C.3 1 UNK -0.0585 7 C6 1.5720 -3.2060 1.7440 C.2 1 UNK 0.3111 8 O 1.1380 -2.2100 1.2170 O.2 1 UNK -0.2505 9 O1 2.1930 -3.1210 2.9320 O.3 1 UNK -0.4677 10 C7 2.7380 -6.1770 -0.4590 C.2 1 UNK -0.0499 11 C8 3.5670 -6.4020 -1.4520 C.2 1 UNK 0.1029 12 Cl 4.0620 -5.0960 -2.4820 Cl 1 UNK -0.0708 13 Cl1 4.1690 -8.0060 -1.7340 Cl 1 UNK -0.0708 14 H 2.8162 -1.8708 4.4603 H 1 UNK 0.0661 15 H1 1.3270 -1.3953 3.6798 H 1 UNK 0.0661 16 H2 2.8544 -1.1601 2.8645 H 1 UNK 0.0661 17 H3 -0.2815 -3.4169 -1.7874 H 1 UNK 0.0235 18 H4 1.0217 -2.5798 -0.9787 H 1 UNK 0.0235 19 H5 -0.5054 -2.8142 -0.1627 H 1 UNK 0.0235 20 H6 1.3052 -5.0631 1.9984 H 1 UNK 0.0425 21 H7 3.0640 -4.3249 -0.6749 H 1 UNK 0.0357 22 H8 -0.6041 -5.6857 -1.5633 H 1 UNK 0.0235 23 H9 -0.9421 -5.8795 0.1400 H 1 UNK 0.0235 24 H10 0.4379 -6.6794 -0.5734 H 1 UNK 0.0235 25 H11 2.4444 -6.9536 0.1539 H 1 UNK 0.0598 @BOND 1 12 11 1 2 13 11 1 3 11 10 2 4 2 3 1 5 6 3 1 6 10 5 1 7 3 5 1 8 3 4 1 9 5 4 1 10 4 7 1 11 8 7 2 12 7 9 1 13 9 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 4 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 6 24 1 25 10 25 1 @MOLECULE FDBF04666 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3050 -1.8000 3.5230 C.3 1 UNK -0.0396 2 C1 3.0250 -1.9000 4.8430 C.ar 1 UNK -0.0470 3 C2 4.4010 -1.7850 4.8900 C.ar 1 UNK -0.0173 4 C3 5.0620 -1.8730 6.1060 C.ar 1 UNK 0.1171 5 C4 4.3410 -2.0860 7.2720 C.ar 1 UNK -0.0202 6 C5 2.9650 -2.2060 7.2190 C.ar 1 UNK -0.0581 7 C6 2.3080 -2.1130 6.0070 C.ar 1 UNK -0.0586 8 O 6.4150 -1.7540 6.1560 O.3 1 UNK -0.5068 9 H 3.0160 -1.6357 2.7405 H 1 UNK 0.0278 10 H1 1.6142 -0.9835 3.5545 H 1 UNK 0.0278 11 H2 1.7736 -2.7098 3.3368 H 1 UNK 0.0278 12 H3 4.9365 -1.6337 4.0209 H 1 UNK 0.0657 13 H4 4.8313 -2.1547 8.1775 H 1 UNK 0.0654 14 H5 2.4278 -2.3652 8.0856 H 1 UNK 0.0619 15 H6 1.2806 -2.2026 5.9699 H 1 UNK 0.0620 16 H7 6.9021 -1.6101 5.3686 H 1 UNK 0.2921 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 7 6 ar 6 4 8 1 7 4 5 ar 8 6 5 ar 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 7 15 1 16 8 16 1 @MOLECULE FDBF04667 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0520 -0.0690 3.2870 C.3 1 UNK -0.0085 2 C1 -1.0920 -1.3800 4.0750 C.3 1 UNK -0.0196 3 C2 0.2520 -0.7390 3.7230 C.3 1 UNK 0.0110 4 C3 1.0280 -0.0890 4.8400 C.2 1 UNK 0.0459 5 O 0.5900 0.8950 5.3870 O.co2 1 UNK -0.5495 6 O1 2.2050 -0.6040 5.2280 O.co2 1 UNK -0.5495 7 C4 -1.5470 -1.3120 5.5350 C.3 1 UNK -0.0587 8 C5 -1.4900 -2.6480 3.3180 C.3 1 UNK -0.0587 9 C6 -3.2240 1.4330 2.3050 C.3 1 UNK -0.0440 10 C7 -2.4180 0.5720 1.3670 C.2 1 UNK -0.0793 11 C8 -1.4080 -0.1260 1.8230 C.2 1 UNK -0.0810 12 C9 -2.7740 0.5150 -0.0960 C.3 1 UNK -0.0440 13 H -1.4824 0.9027 3.4116 H 1 UNK 0.0355 14 H1 1.1390 -1.0674 3.2227 H 1 UNK 0.0372 15 H2 -2.4959 -1.7960 5.6358 H 1 UNK 0.0235 16 H3 -1.6352 -0.2884 5.8338 H 1 UNK 0.0235 17 H4 -0.8279 -1.8041 6.1560 H 1 UNK 0.0235 18 H5 -1.1248 -2.5933 2.3137 H 1 UNK 0.0235 19 H6 -2.5563 -2.7361 3.3055 H 1 UNK 0.0235 20 H7 -1.0673 -3.5017 3.8052 H 1 UNK 0.0235 21 H8 -4.0015 1.9247 1.7586 H 1 UNK 0.0274 22 H9 -2.5859 2.1651 2.7543 H 1 UNK 0.0274 23 H10 -3.6568 0.8206 3.0682 H 1 UNK 0.0274 24 H11 -0.8558 -0.7150 1.1802 H 1 UNK 0.0575 25 H12 -2.0979 -0.1419 -0.6023 H 1 UNK 0.0274 26 H13 -2.7027 1.4953 -0.5189 H 1 UNK 0.0274 27 H14 -3.7742 0.1511 -0.2058 H 1 UNK 0.0274 @BOND 1 12 10 1 2 10 11 2 3 10 9 1 4 11 1 1 5 1 3 1 6 1 2 1 7 8 2 1 8 3 2 1 9 3 4 1 10 2 7 1 11 4 6 ar 12 4 5 ar 13 1 13 1 14 3 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 9 21 1 22 9 22 1 23 9 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 12 27 1 @MOLECULE FDBF04668 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0520 -0.0690 3.2870 C.3 1 UNK -0.0033 2 C1 -1.0920 -1.3800 4.0750 C.3 1 UNK -0.0144 3 C2 0.2520 -0.7390 3.7230 C.3 1 UNK 0.0688 4 C3 1.0280 -0.0890 4.8400 C.2 1 UNK 0.3111 5 O 0.5900 0.8950 5.3870 O.2 1 UNK -0.2505 6 O1 2.2050 -0.6040 5.2280 O.3 1 UNK -0.4677 7 C4 -1.5470 -1.3120 5.5350 C.3 1 UNK -0.0585 8 C5 -1.4900 -2.6480 3.3180 C.3 1 UNK -0.0585 9 C6 -3.2240 1.4330 2.3050 C.3 1 UNK -0.0440 10 C7 -2.4180 0.5720 1.3670 C.2 1 UNK -0.0793 11 C8 -1.4080 -0.1260 1.8230 C.2 1 UNK -0.0809 12 C9 -2.7740 0.5150 -0.0960 C.3 1 UNK -0.0440 13 C10 2.8970 0.0730 6.3100 C.3 1 UNK 0.0817 14 H -1.4824 0.9027 3.4116 H 1 UNK 0.0356 15 H1 1.1390 -1.0674 3.2227 H 1 UNK 0.0425 16 H2 -2.4959 -1.7960 5.6358 H 1 UNK 0.0235 17 H3 -1.6352 -0.2884 5.8338 H 1 UNK 0.0235 18 H4 -0.8279 -1.8041 6.1560 H 1 UNK 0.0235 19 H5 -1.1248 -2.5933 2.3137 H 1 UNK 0.0235 20 H6 -2.5563 -2.7361 3.3055 H 1 UNK 0.0235 21 H7 -1.0673 -3.5017 3.8052 H 1 UNK 0.0235 22 H8 -4.0015 1.9247 1.7586 H 1 UNK 0.0274 23 H9 -2.5859 2.1651 2.7543 H 1 UNK 0.0274 24 H10 -3.6568 0.8206 3.0682 H 1 UNK 0.0274 25 H11 -0.8558 -0.7150 1.1802 H 1 UNK 0.0575 26 H12 -2.0979 -0.1419 -0.6023 H 1 UNK 0.0274 27 H13 -2.7027 1.4953 -0.5189 H 1 UNK 0.0274 28 H14 -3.7742 0.1511 -0.2058 H 1 UNK 0.0274 29 H15 3.8149 -0.4353 6.5196 H 1 UNK 0.0661 30 H16 2.2803 0.0707 7.1844 H 1 UNK 0.0661 31 H17 3.1058 1.0825 6.0234 H 1 UNK 0.0661 @BOND 1 12 10 1 2 10 11 2 3 10 9 1 4 11 1 1 5 1 3 1 6 1 2 1 7 8 2 1 8 3 2 1 9 3 4 1 10 2 7 1 11 4 6 1 12 4 5 2 13 6 13 1 14 1 14 1 15 3 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 9 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 @MOLECULE FDBF04669 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4700 0.1220 2.4650 C.3 1 UNK -0.0109 2 C1 -4.1310 -1.2590 1.9660 C.2 1 UNK 0.0420 3 O -4.7970 -1.7670 1.0950 O.co2 1 UNK -0.5498 4 O1 -3.0890 -1.9250 2.4880 O.co2 1 UNK -0.5498 5 C2 -3.6250 2.4570 2.7390 C.3 1 UNK -0.0623 6 C3 -3.2800 1.0550 2.2320 C.3 1 UNK -0.0416 7 C4 -2.0600 0.5250 2.9870 C.3 1 UNK -0.0623 8 H -4.6901 0.0791 3.5112 H 1 UNK 0.0327 9 H1 -5.3229 0.4929 1.9360 H 1 UNK 0.0327 10 H2 -4.4785 2.8274 2.2106 H 1 UNK 0.0232 11 H3 -2.7933 3.1101 2.5756 H 1 UNK 0.0232 12 H4 -3.8444 2.4139 3.7854 H 1 UNK 0.0232 13 H5 -3.0599 1.0980 1.1858 H 1 UNK 0.0299 14 H6 -2.2792 0.4817 4.0334 H 1 UNK 0.0232 15 H7 -1.2281 1.1778 2.8236 H 1 UNK 0.0232 16 H8 -1.8191 -0.4553 2.6322 H 1 UNK 0.0232 @BOND 1 3 2 ar 2 2 1 1 3 2 4 ar 4 6 1 1 5 6 5 1 6 6 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 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF04670 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4700 0.1220 2.4650 C.3 1 UNK 0.0120 2 C1 -4.1310 -1.2590 1.9660 C.2 1 UNK 0.0460 3 O -4.7970 -1.7670 1.0950 O.co2 1 UNK -0.5495 4 O1 -3.0890 -1.9250 2.4880 O.co2 1 UNK -0.5495 5 C2 -5.6720 0.6440 1.7210 C.ar 1 UNK -0.0418 6 C3 -6.8210 0.9790 2.4130 C.ar 1 UNK -0.0568 7 C4 -7.9220 1.4630 1.7320 C.ar 1 UNK -0.0431 8 C5 -7.8770 1.6020 0.3560 C.ar 1 UNK 0.0410 9 C6 -6.7290 1.2620 -0.3360 C.ar 1 UNK -0.0431 10 C7 -5.6270 0.7830 0.3470 C.ar 1 UNK -0.0568 11 Cl -9.2620 2.2050 -0.5010 Cl 1 UNK -0.0835 12 H -4.6891 0.0793 3.5114 H 1 UNK 0.0373 13 H1 -3.6380 0.7746 2.3011 H 1 UNK 0.0373 14 H2 -6.8566 0.8676 3.4384 H 1 UNK 0.0621 15 H3 -8.7770 1.7205 2.2493 H 1 UNK 0.0632 16 H4 -6.6951 1.3659 -1.3622 H 1 UNK 0.0632 17 H5 -4.7703 0.5291 -0.1694 H 1 UNK 0.0621 @BOND 1 11 8 1 2 9 10 ar 3 9 8 ar 4 10 5 ar 5 8 7 ar 6 3 2 ar 7 5 6 ar 8 5 1 1 9 7 6 ar 10 2 1 1 11 2 4 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 @MOLECULE FDBF04671 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4700 0.1220 2.4650 C.3 1 UNK 0.0333 2 C1 -4.1310 -1.2590 1.9660 C.2 1 UNK 0.3049 3 O -4.7970 -1.7670 1.0950 O.2 1 UNK -0.2511 4 O1 -3.0890 -1.9250 2.4880 O.3 1 UNK -0.4498 5 C2 -2.8210 -3.2500 1.9590 C.3 1 UNK 0.1777 6 C3 -1.8950 -3.1450 0.8190 C.1 1 UNK 0.1038 7 N -1.1810 -3.0640 -0.0600 N.1 1 UNK -0.1930 8 H -5.3236 0.4925 1.9368 H 1 UNK 0.0342 9 H1 -3.6381 0.7747 2.3010 H 1 UNK 0.0342 10 H2 -4.6890 0.0793 3.5115 H 1 UNK 0.0342 11 H3 -2.3798 -3.8563 2.7223 H 1 UNK 0.0859 12 H4 -3.7375 -3.6966 1.6342 H 1 UNK 0.0859 @BOND 1 7 6 3 2 6 5 1 3 3 2 2 4 5 4 1 5 2 1 1 6 2 4 1 7 1 8 1 8 1 9 1 9 1 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF04672 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1930 -7.5680 4.1460 O.3 1 UNK -0.5068 2 C -2.9520 -8.1070 3.1550 C.ar 1 UNK 0.1169 3 C1 -4.3310 -8.1720 3.2940 C.ar 1 UNK -0.0191 4 C2 -5.1010 -8.7140 2.2830 C.ar 1 UNK -0.0443 5 C3 -4.4970 -9.2030 1.1380 C.ar 1 UNK 0.0181 6 C4 -3.1220 -9.1440 1.0000 C.ar 1 UNK -0.0443 7 C5 -2.3480 -8.5970 2.0060 C.ar 1 UNK -0.0191 8 Br -5.5530 -9.9510 -0.2410 Br 1 UNK -0.0503 9 H -1.2618 -7.5243 4.0518 H 1 UNK 0.2921 10 H1 -4.7810 -7.8159 4.1517 H 1 UNK 0.0654 11 H2 -6.1275 -8.7542 2.3818 H 1 UNK 0.0630 12 H3 -2.6736 -9.5088 0.1451 H 1 UNK 0.0630 13 H4 -1.3221 -8.5531 1.9027 H 1 UNK 0.0654 @BOND 1 8 5 1 2 6 5 ar 3 6 7 ar 4 5 4 ar 5 7 2 ar 6 4 3 ar 7 2 3 ar 8 2 1 1 9 1 9 1 10 3 10 1 11 4 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF04673 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4700 0.1220 2.4650 C.3 1 UNK 0.0259 2 C1 -4.1310 -1.2590 1.9660 C.2 1 UNK 0.0494 3 O -4.7970 -1.7670 1.0950 O.co2 1 UNK -0.5492 4 O1 -3.0890 -1.9250 2.4880 O.co2 1 UNK -0.5492 5 C2 -3.6250 2.4570 2.7390 C.3 1 UNK -0.0618 6 C3 -3.2800 1.0550 2.2320 C.3 1 UNK -0.0348 7 C4 -2.0600 0.5250 2.9870 C.3 1 UNK -0.0618 8 C5 -5.6720 0.6440 1.7210 C.ar 1 UNK -0.0385 9 C6 -6.8210 0.9790 2.4130 C.ar 1 UNK -0.0566 10 C7 -7.9220 1.4630 1.7320 C.ar 1 UNK -0.0431 11 C8 -7.8770 1.6020 0.3560 C.ar 1 UNK 0.0410 12 C9 -6.7290 1.2620 -0.3360 C.ar 1 UNK -0.0431 13 C10 -5.6270 0.7830 0.3470 C.ar 1 UNK -0.0566 14 Cl -9.2620 2.2050 -0.5010 Cl 1 UNK -0.0835 15 H -4.6896 0.0794 3.5114 H 1 UNK 0.0411 16 H1 -4.4785 2.8274 2.2106 H 1 UNK 0.0233 17 H2 -2.7933 3.1101 2.5756 H 1 UNK 0.0233 18 H3 -3.8444 2.4139 3.7854 H 1 UNK 0.0233 19 H4 -3.0599 1.0980 1.1858 H 1 UNK 0.0305 20 H5 -2.2792 0.4817 4.0334 H 1 UNK 0.0233 21 H6 -1.2281 1.1778 2.8236 H 1 UNK 0.0233 22 H7 -1.8191 -0.4553 2.6322 H 1 UNK 0.0233 23 H8 -6.8566 0.8676 3.4384 H 1 UNK 0.0621 24 H9 -8.7770 1.7205 2.2493 H 1 UNK 0.0632 25 H10 -6.6951 1.3659 -1.3622 H 1 UNK 0.0632 26 H11 -4.7703 0.5291 -0.1694 H 1 UNK 0.0621 @BOND 1 14 11 1 2 12 13 ar 3 12 11 ar 4 13 8 ar 5 11 10 ar 6 3 2 ar 7 8 9 ar 8 8 1 1 9 10 9 ar 10 2 1 1 11 2 4 ar 12 6 1 1 13 6 5 1 14 6 7 1 15 1 15 1 16 5 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 10 24 1 25 12 25 1 26 13 26 1 @MOLECULE FDBF04674 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4700 0.1220 2.4650 C.3 1 UNK -0.0252 2 C1 -4.1310 -1.2590 1.9660 C.2 1 UNK 0.0387 3 O -4.7970 -1.7670 1.0950 O.co2 1 UNK -0.5501 4 O1 -3.0890 -1.9250 2.4880 O.co2 1 UNK -0.5501 5 H -5.3236 0.4925 1.9368 H 1 UNK 0.0289 6 H1 -3.6381 0.7747 2.3010 H 1 UNK 0.0289 7 H2 -4.6890 0.0793 3.5115 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 FDBF04675 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9520 -8.1070 3.1550 C.ar 1 UNK -0.0617 2 C1 -4.3310 -8.1720 3.2940 C.ar 1 UNK -0.0607 3 C2 -5.1010 -8.7140 2.2830 C.ar 1 UNK -0.0478 4 C3 -4.4970 -9.2030 1.1380 C.ar 1 UNK 0.0179 5 C4 -3.1220 -9.1440 1.0000 C.ar 1 UNK -0.0478 6 C5 -2.3480 -8.5970 2.0060 C.ar 1 UNK -0.0607 7 Br -5.5530 -9.9510 -0.2410 Br 1 UNK -0.0503 8 H -2.3761 -7.6946 3.9055 H 1 UNK 0.0618 9 H1 -4.7810 -7.8159 4.1517 H 1 UNK 0.0618 10 H2 -6.1275 -8.7542 2.3818 H 1 UNK 0.0629 11 H3 -2.6736 -9.5088 0.1451 H 1 UNK 0.0629 12 H4 -1.3221 -8.5531 1.9027 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 FDBF04676 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.8080 -2.2820 5.4530 C.3 1 UNK 0.1847 2 F 8.6720 -1.1810 5.4530 F 1 UNK -0.2397 3 C1 7.3510 -2.5700 6.8850 C.3 1 UNK 0.4176 4 F1 6.5180 -3.6940 6.8910 F 1 UNK -0.1679 5 F2 8.4680 -2.8130 7.6910 F 1 UNK -0.1679 6 F3 6.6480 -1.4670 7.3810 F 1 UNK -0.1679 7 H 8.3194 -3.1370 5.0628 H 1 UNK 0.0706 8 H1 6.9559 -2.0675 4.8424 H 1 UNK 0.0706 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 3 6 1 5 3 5 1 6 1 7 1 7 1 8 1 @MOLECULE FDBF04677 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1350 1.8090 -1.5710 C.3 1 UNK 0.0004 2 N 0.1480 0.3480 -1.4660 N.am 1 UNK -0.3144 3 C1 0.3120 -0.4060 -2.5710 C.2 1 UNK 0.2438 4 O 0.4160 -1.6140 -2.4730 O.2 1 UNK -0.2702 5 C2 0.3670 0.2350 -3.9010 C.ar 1 UNK 0.0367 6 C3 -0.1720 -0.4130 -5.0140 C.ar 1 UNK -0.0496 7 C4 -0.1230 0.1940 -6.2520 C.ar 1 UNK -0.0610 8 C5 0.4680 1.4370 -6.3940 C.ar 1 UNK -0.0617 9 C6 1.0090 2.0810 -5.2960 C.ar 1 UNK -0.0610 10 C7 0.9620 1.4880 -4.0510 C.ar 1 UNK -0.0496 11 H -0.0048 2.2352 -0.5995 H 1 UNK 0.0426 12 H1 -0.6654 2.1134 -2.2125 H 1 UNK 0.0426 13 H2 1.0657 2.1457 -1.9776 H 1 UNK 0.0426 14 H3 0.0369 -0.0833 -0.5880 H 1 UNK 0.1487 15 H4 -0.6060 -1.3436 -4.9109 H 1 UNK 0.0625 16 H5 -0.5282 -0.2802 -7.0742 H 1 UNK 0.0618 17 H6 0.5053 1.8853 -7.3228 H 1 UNK 0.0618 18 H7 1.4491 3.0077 -5.4082 H 1 UNK 0.0618 19 H8 1.3660 1.9701 -3.2328 H 1 UNK 0.0625 @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 3 1 8 3 4 2 9 3 2 am 10 1 2 1 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 FDBF04678 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0110 -0.2660 -0.2170 C.ar 1 UNK -0.0257 2 C1 1.1010 -0.5480 0.5650 C.ar 1 UNK 0.1355 3 C2 0.9350 -1.1550 1.8130 C.ar 1 UNK 0.0716 4 C3 -0.3480 -1.4830 2.2580 C.ar 1 UNK -0.0469 5 C4 -1.4450 -1.2030 1.4700 C.ar 1 UNK -0.0609 6 C5 -1.2810 -0.5970 0.2370 C.ar 1 UNK -0.0590 7 F 2.3380 -0.2280 0.1260 F 1 UNK -0.2047 8 C6 2.1100 -1.4520 2.6540 C.2 1 UNK 0.2443 9 N 3.3120 -1.1440 2.2340 N.am 1 UNK -0.3253 10 O 1.9470 -2.0440 3.8590 O.2 1 UNK -0.2703 11 H 0.1062 0.1895 -1.1356 H 1 UNK 0.0646 12 H1 -0.4751 -1.9351 3.1769 H 1 UNK 0.0626 13 H2 -2.3916 -1.4464 1.8013 H 1 UNK 0.0618 14 H3 -2.1058 -0.3901 -0.3477 H 1 UNK 0.0618 15 H4 3.4316 -0.7130 1.3570 H 1 UNK 0.1453 16 H5 4.0958 -1.3435 2.7954 H 1 UNK 0.1453 @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 8 9 am 10 8 10 2 11 1 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF04679 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.6720 0.6440 1.7210 C.ar 1 UNK -0.0419 2 C1 -6.8210 0.9790 2.4140 C.ar 1 UNK -0.0582 3 C2 -7.9220 1.4630 1.7350 C.ar 1 UNK -0.0615 4 C3 -7.8780 1.6030 0.3550 C.ar 1 UNK -0.0617 5 C4 -6.7260 1.2620 -0.3380 C.ar 1 UNK -0.0615 6 C5 -5.6260 0.7820 0.3460 C.ar 1 UNK -0.0582 7 C6 -4.4700 0.1220 2.4650 C.3 1 UNK 0.0120 8 C7 -4.1310 -1.2590 1.9660 C.2 1 UNK 0.0460 9 O -4.7970 -1.7670 1.0950 O.co2 1 UNK -0.5495 10 O1 -3.0890 -1.9250 2.4880 O.co2 1 UNK -0.5495 11 H -6.8557 0.8672 3.4393 H 1 UNK 0.0620 12 H1 -8.7765 1.7203 2.2533 H 1 UNK 0.0618 13 H2 -8.7011 1.9603 -0.1547 H 1 UNK 0.0618 14 H3 -6.6906 1.3668 -1.3641 H 1 UNK 0.0618 15 H4 -4.7694 0.5263 -0.1696 H 1 UNK 0.0620 16 H5 -4.6891 0.0793 3.5114 H 1 UNK 0.0373 17 H6 -3.6380 0.7746 2.3011 H 1 UNK 0.0373 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 9 8 ar 6 1 2 ar 7 1 7 1 8 3 2 ar 9 8 7 1 10 8 10 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 @MOLECULE FDBF04680 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.9620 2.0750 -0.3160 O.3 1 UNK -0.3384 2 C -10.1130 2.4070 0.4630 C.3 1 UNK 0.3443 3 F -10.5590 1.2690 1.1440 F 1 UNK -0.1785 4 F1 -9.7800 3.4030 1.3870 F 1 UNK -0.1785 5 H -9.1934 1.3843 -0.9566 H 1 UNK 0.2154 6 H1 -10.8888 2.7641 -0.1815 H 1 UNK 0.1359 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 1 5 1 5 2 6 1 @MOLECULE FDBF04681 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.6720 0.6440 1.7210 C.ar 1 UNK -0.0386 2 C1 -6.8210 0.9790 2.4140 C.ar 1 UNK -0.0579 3 C2 -7.9220 1.4630 1.7350 C.ar 1 UNK -0.0615 4 C3 -7.8780 1.6030 0.3550 C.ar 1 UNK -0.0617 5 C4 -6.7260 1.2620 -0.3380 C.ar 1 UNK -0.0615 6 C5 -5.6260 0.7820 0.3460 C.ar 1 UNK -0.0579 7 C6 -3.6250 2.4570 2.7390 C.3 1 UNK -0.0618 8 C7 -3.2800 1.0550 2.2320 C.3 1 UNK -0.0348 9 C8 -2.0600 0.5250 2.9870 C.3 1 UNK -0.0618 10 C9 -4.4700 0.1220 2.4650 C.3 1 UNK 0.0259 11 C10 -4.1310 -1.2590 1.9660 C.2 1 UNK 0.0494 12 O -4.7970 -1.7670 1.0950 O.co2 1 UNK -0.5492 13 O1 -3.0890 -1.9250 2.4880 O.co2 1 UNK -0.5492 14 H -6.8557 0.8672 3.4393 H 1 UNK 0.0620 15 H1 -8.7765 1.7203 2.2533 H 1 UNK 0.0618 16 H2 -8.7011 1.9603 -0.1547 H 1 UNK 0.0618 17 H3 -6.6906 1.3668 -1.3641 H 1 UNK 0.0618 18 H4 -4.7694 0.5263 -0.1696 H 1 UNK 0.0620 19 H5 -4.4785 2.8274 2.2106 H 1 UNK 0.0233 20 H6 -2.7933 3.1101 2.5756 H 1 UNK 0.0233 21 H7 -3.8444 2.4139 3.7854 H 1 UNK 0.0233 22 H8 -3.0599 1.0980 1.1858 H 1 UNK 0.0305 23 H9 -2.2792 0.4817 4.0334 H 1 UNK 0.0233 24 H10 -1.2281 1.1778 2.8236 H 1 UNK 0.0233 25 H11 -1.8191 -0.4553 2.6322 H 1 UNK 0.0233 26 H12 -4.6896 0.0794 3.5114 H 1 UNK 0.0411 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 12 11 ar 6 1 2 ar 7 1 10 1 8 3 2 ar 9 11 10 1 10 11 13 ar 11 8 10 1 12 8 7 1 13 8 9 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 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 @MOLECULE FDBF04682 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.6720 0.6440 1.7210 C.ar 1 UNK -0.0615 2 C1 -6.8210 0.9790 2.4140 C.ar 1 UNK -0.0583 3 C2 -7.9220 1.4630 1.7350 C.ar 1 UNK -0.0197 4 C3 -7.8780 1.6030 0.3550 C.ar 1 UNK 0.1269 5 C4 -6.7260 1.2620 -0.3380 C.ar 1 UNK -0.0197 6 C5 -5.6260 0.7820 0.3460 C.ar 1 UNK -0.0583 7 O -8.9620 2.0750 -0.3160 O.3 1 UNK -0.4342 8 C6 -10.1130 2.4070 0.4630 C.3 1 UNK 0.3893 9 F -10.5590 1.2690 1.1440 F 1 UNK -0.1663 10 F1 -9.7800 3.4030 1.3870 F 1 UNK -0.1663 11 H -4.8475 0.2904 2.2311 H 1 UNK 0.0618 12 H1 -6.8557 0.8672 3.4393 H 1 UNK 0.0619 13 H2 -8.7765 1.7203 2.2533 H 1 UNK 0.0654 14 H3 -6.6906 1.3668 -1.3641 H 1 UNK 0.0654 15 H4 -4.7694 0.5263 -0.1696 H 1 UNK 0.0619 16 H5 -10.8888 2.7641 -0.1815 H 1 UNK 0.1520 @BOND 1 5 6 ar 2 5 4 ar 3 7 4 1 4 7 8 1 5 6 1 ar 6 4 3 ar 7 8 9 1 8 8 10 1 9 1 2 ar 10 3 2 ar 11 1 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 8 16 1 @MOLECULE FDBF04683 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.6720 0.6440 1.7210 C.ar 1 UNK -0.0417 2 C1 -6.8210 0.9790 2.4140 C.ar 1 UNK -0.0548 3 C2 -7.9220 1.4630 1.7350 C.ar 1 UNK -0.0199 4 C3 -7.8780 1.6030 0.3550 C.ar 1 UNK 0.1169 5 C4 -6.7260 1.2620 -0.3380 C.ar 1 UNK -0.0199 6 C5 -5.6260 0.7820 0.3460 C.ar 1 UNK -0.0548 7 O -8.9620 2.0750 -0.3160 O.3 1 UNK -0.5068 8 C6 -4.4700 0.1220 2.4650 C.3 1 UNK 0.0120 9 C7 -4.1310 -1.2590 1.9660 C.2 1 UNK 0.0460 10 O1 -4.7970 -1.7670 1.0950 O.co2 1 UNK -0.5495 11 O2 -3.0890 -1.9250 2.4880 O.co2 1 UNK -0.5495 12 H -6.8557 0.8672 3.4393 H 1 UNK 0.0622 13 H1 -8.7765 1.7203 2.2533 H 1 UNK 0.0654 14 H2 -6.6906 1.3668 -1.3641 H 1 UNK 0.0654 15 H3 -4.7694 0.5263 -0.1696 H 1 UNK 0.0622 16 H4 -8.9317 2.1693 -1.2477 H 1 UNK 0.2921 17 H5 -4.6891 0.0793 3.5114 H 1 UNK 0.0373 18 H6 -3.6380 0.7746 2.3011 H 1 UNK 0.0373 @BOND 1 5 6 ar 2 5 4 ar 3 7 4 1 4 6 1 ar 5 4 3 ar 6 10 9 ar 7 1 2 ar 8 1 8 1 9 3 2 ar 10 9 8 1 11 9 11 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 @MOLECULE FDBF04684 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.6720 0.6440 1.7210 C.ar 1 UNK -0.0384 2 C1 -6.8210 0.9790 2.4140 C.ar 1 UNK -0.0545 3 C2 -7.9220 1.4630 1.7350 C.ar 1 UNK -0.0199 4 C3 -7.8780 1.6030 0.3550 C.ar 1 UNK 0.1169 5 C4 -6.7260 1.2620 -0.3380 C.ar 1 UNK -0.0199 6 C5 -5.6260 0.7820 0.3460 C.ar 1 UNK -0.0545 7 O -8.9620 2.0750 -0.3160 O.3 1 UNK -0.5068 8 C6 -3.6250 2.4570 2.7390 C.3 1 UNK -0.0618 9 C7 -3.2800 1.0550 2.2320 C.3 1 UNK -0.0348 10 C8 -2.0600 0.5250 2.9870 C.3 1 UNK -0.0618 11 C9 -4.4700 0.1220 2.4650 C.3 1 UNK 0.0259 12 C10 -4.1310 -1.2590 1.9660 C.2 1 UNK 0.0494 13 O1 -4.7970 -1.7670 1.0950 O.co2 1 UNK -0.5492 14 O2 -3.0890 -1.9250 2.4880 O.co2 1 UNK -0.5492 15 H -6.8557 0.8672 3.4393 H 1 UNK 0.0622 16 H1 -8.7765 1.7203 2.2533 H 1 UNK 0.0654 17 H2 -6.6906 1.3668 -1.3641 H 1 UNK 0.0654 18 H3 -4.7694 0.5263 -0.1696 H 1 UNK 0.0622 19 H4 -8.9317 2.1693 -1.2477 H 1 UNK 0.2921 20 H5 -4.4785 2.8274 2.2106 H 1 UNK 0.0233 21 H6 -2.7933 3.1101 2.5756 H 1 UNK 0.0233 22 H7 -3.8444 2.4139 3.7854 H 1 UNK 0.0233 23 H8 -3.0599 1.0980 1.1858 H 1 UNK 0.0305 24 H9 -2.2792 0.4817 4.0334 H 1 UNK 0.0233 25 H10 -1.2281 1.1778 2.8236 H 1 UNK 0.0233 26 H11 -1.8191 -0.4553 2.6322 H 1 UNK 0.0233 27 H12 -4.6896 0.0794 3.5114 H 1 UNK 0.0411 @BOND 1 5 6 ar 2 5 4 ar 3 7 4 1 4 6 1 ar 5 4 3 ar 6 13 12 ar 7 1 2 ar 8 1 11 1 9 3 2 ar 10 12 11 1 11 12 14 ar 12 9 11 1 13 9 8 1 14 9 10 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 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 @MOLECULE FDBF04685 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -10.1130 2.4070 0.4630 C.3 1 UNK 0.2296 2 F -10.5590 1.2690 1.1440 F 1 UNK -0.2129 3 F1 -9.7800 3.4030 1.3870 F 1 UNK -0.2129 4 H -10.8888 2.7637 -0.1818 H 1 UNK 0.0981 5 H1 -9.2507 2.1587 -0.1199 H 1 UNK 0.0981 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF04686 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5580 0.1910 -0.4100 C.2 1 UNK -0.0589 2 C1 3.2550 0.1170 -1.5200 C.2 1 UNK 0.0569 3 Br 2.7450 -1.0950 -2.8780 Br 1 UNK -0.0427 4 Br1 4.7690 1.2240 -1.7600 Br 1 UNK -0.0427 5 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0587 6 C3 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0195 7 C4 0.7010 -0.7080 1.1670 C.3 1 UNK 0.0111 8 C5 1.3510 -0.6910 -0.2180 C.3 1 UNK -0.0069 9 C6 -1.2390 -0.6780 -0.5880 C.3 1 UNK -0.0587 10 C7 1.3170 0.1600 2.2350 C.2 1 UNK 0.0459 11 O 1.2470 1.3630 2.1510 O.co2 1 UNK -0.5495 12 O1 1.9430 -0.4050 3.2800 O.co2 1 UNK -0.5495 13 H 2.8365 0.8530 0.3311 H 1 UNK 0.0591 14 H1 -0.5364 1.8801 -0.8571 H 1 UNK 0.0235 15 H2 0.9848 1.8965 0.0025 H 1 UNK 0.0235 16 H3 -0.5201 1.8712 0.8901 H 1 UNK 0.0235 17 H4 0.4266 -1.4709 1.8653 H 1 UNK 0.0372 18 H5 1.7199 -1.4373 -0.8902 H 1 UNK 0.0355 19 H6 -1.6223 -0.0810 -1.3890 H 1 UNK 0.0235 20 H7 -1.9859 -0.7776 0.1717 H 1 UNK 0.0235 21 H8 -0.9764 -1.6466 -0.9592 H 1 UNK 0.0235 @BOND 1 3 2 1 2 4 2 1 3 2 1 2 4 9 6 1 5 1 8 1 6 8 6 1 7 8 7 1 8 6 5 1 9 6 7 1 10 7 10 1 11 11 10 ar 12 10 12 ar 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 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF04687 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5580 0.1910 -0.4100 C.2 1 UNK -0.0777 2 C1 3.2550 0.1170 -1.5200 C.2 1 UNK 0.0535 3 Br 2.7450 -1.0950 -2.8780 Br 1 UNK -0.0429 4 Br1 4.7690 1.2240 -1.7600 Br 1 UNK -0.0429 5 H 1.7316 -0.4129 -0.2784 H 1 UNK 0.0551 6 H1 2.8365 0.8531 0.3310 H 1 UNK 0.0551 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 1 5 1 5 1 6 1 @MOLECULE FDBF04688 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3580 -2.2270 -2.5970 C.2 1 UNK 0.0876 2 C1 -1.0830 -1.0100 -3.0640 C.2 1 UNK 0.0154 3 Br -2.0570 -0.3170 -4.5290 Br 1 UNK -0.0556 4 O -0.6050 -2.7580 -1.5990 O.2 1 UNK -0.5138 5 H -2.1433 -2.7664 -2.9936 H 1 UNK 0.1026 6 H1 -0.3383 -0.4454 -2.6261 H 1 UNK 0.0726 7 H2 0.1081 -2.2683 -1.2388 H 1 UNK 0.2913 @BOND 1 3 2 1 2 2 1 2 3 1 4 1 4 1 5 1 5 2 6 1 6 4 7 1 @MOLECULE FDBF04689 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3580 -2.2270 -2.5970 C.2 1 UNK -0.0919 2 C1 -1.0830 -1.0100 -3.0640 C.2 1 UNK -0.0257 3 Br -2.0570 -0.3170 -4.5290 Br 1 UNK -0.0593 4 H -0.8263 -2.6052 -1.7974 H 1 UNK 0.0540 5 H1 -2.1027 -2.7916 -3.0348 H 1 UNK 0.0540 6 H2 -0.3383 -0.4454 -2.6261 H 1 UNK 0.0690 @BOND 1 1 2 2 2 2 3 1 3 1 4 1 4 1 5 1 5 2 6 1 @MOLECULE FDBF04690 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1230 0.6050 -0.6080 C.3 1 UNK -0.0653 2 C1 0.7300 -0.8730 -0.5610 C.3 1 UNK -0.0559 3 C2 -0.7730 -0.9930 -0.3010 C.3 1 UNK -0.0536 4 C3 -1.5440 -0.4070 -1.4860 C.3 1 UNK -0.0559 5 C4 -3.0410 -0.4140 -1.1730 C.3 1 UNK -0.0653 6 H 2.1741 0.6890 -0.7898 H 1 UNK 0.0230 7 H1 0.8847 1.0673 0.3271 H 1 UNK 0.0230 8 H2 0.5850 1.0923 -1.3941 H 1 UNK 0.0230 9 H3 1.2680 -1.3603 0.2251 H 1 UNK 0.0263 10 H4 0.9683 -1.3354 -1.4961 H 1 UNK 0.0263 11 H5 -1.0330 -2.0240 -0.1810 H 1 UNK 0.0265 12 H6 -1.0250 -0.4557 0.5893 H 1 UNK 0.0265 13 H7 -1.2206 0.5980 -1.6602 H 1 UNK 0.0263 14 H8 -1.3591 -0.9972 -2.3591 H 1 UNK 0.0263 15 H9 -3.2256 0.1763 -0.2999 H 1 UNK 0.0230 16 H10 -3.3643 -1.4190 -0.9990 H 1 UNK 0.0230 17 H11 -3.5805 -0.0042 -2.0012 H 1 UNK 0.0230 @BOND 1 4 5 1 2 4 3 1 3 1 2 1 4 2 3 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 FDBF04691 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1230 0.6050 -0.6080 C.3 1 UNK -0.0650 2 C1 0.7300 -0.8730 -0.5610 C.3 1 UNK -0.0519 3 C2 -0.7730 -0.9930 -0.3010 C.3 1 UNK -0.0279 4 C3 -1.1390 -2.4460 -0.1330 C.ar 1 UNK -0.0474 5 C4 -1.7080 -2.8810 1.0480 C.ar 1 UNK -0.0586 6 C5 -2.0490 -4.2170 1.2000 C.ar 1 UNK -0.0615 7 C6 -1.8080 -5.1140 0.1700 C.ar 1 UNK -0.0617 8 C7 -1.2330 -4.6750 -1.0070 C.ar 1 UNK -0.0615 9 C8 -0.8980 -3.3420 -1.1580 C.ar 1 UNK -0.0586 10 H 2.1741 0.6890 -0.7898 H 1 UNK 0.0230 11 H1 0.8847 1.0673 0.3271 H 1 UNK 0.0230 12 H2 0.5850 1.0923 -1.3941 H 1 UNK 0.0230 13 H3 1.2680 -1.3603 0.2251 H 1 UNK 0.0266 14 H4 0.9683 -1.3354 -1.4961 H 1 UNK 0.0266 15 H5 -1.3122 -0.5827 -1.1292 H 1 UNK 0.0313 16 H6 -1.0251 -0.4562 0.5896 H 1 UNK 0.0313 17 H7 -1.8792 -2.2132 1.8160 H 1 UNK 0.0620 18 H8 -2.4815 -4.5431 2.0784 H 1 UNK 0.0618 19 H9 -2.0581 -6.1089 0.2827 H 1 UNK 0.0618 20 H10 -1.0535 -5.3421 -1.7737 H 1 UNK 0.0618 21 H11 -0.4674 -3.0154 -2.0372 H 1 UNK 0.0620 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 1 2 1 5 2 3 1 6 3 4 1 7 4 5 ar 8 7 6 ar 9 5 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 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF04692 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5570 -2.2670 -3.2140 C.3 1 UNK -0.0496 2 C1 -3.0680 -2.5080 -3.2020 C.3 1 UNK -0.0629 3 C2 -1.1070 -1.9290 -4.6370 C.3 1 UNK -0.0629 4 C3 -0.8350 -3.5280 -2.7370 C.3 1 UNK -0.0629 5 H -1.3203 -1.4528 -2.5613 H 1 UNK 0.0293 6 H1 -3.3045 -3.3222 -3.8547 H 1 UNK 0.0232 7 H2 -3.5726 -1.6254 -3.5355 H 1 UNK 0.0232 8 H3 -3.3835 -2.7450 -2.2074 H 1 UNK 0.0232 9 H4 -1.3441 -2.7436 -5.2890 H 1 UNK 0.0232 10 H5 -0.0504 -1.7605 -4.6464 H 1 UNK 0.0232 11 H6 -1.6119 -1.0466 -4.9706 H 1 UNK 0.0232 12 H7 -1.0713 -4.3426 -3.3893 H 1 UNK 0.0232 13 H8 -1.1501 -3.7647 -1.7422 H 1 UNK 0.0232 14 H9 0.2215 -3.3590 -2.7458 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 FDBF04693 32 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3670 0.8660 -4.1780 O.3 1 UNK -0.4115 2 C 3.3760 1.6670 -3.7740 C.2 1 UNK 0.4053 3 N 3.7730 1.6390 -2.5380 N.am 1 UNK -0.2839 4 O1 3.9730 2.4980 -4.6550 O.2 1 UNK -0.2260 5 C1 4.8670 2.5090 -2.0990 C.3 1 UNK 0.0032 6 C2 0.1580 -0.0310 -1.4300 C.ar 1 UNK -0.0385 7 C3 0.8050 0.7230 -2.3900 C.ar 1 UNK -0.0155 8 C4 1.7250 0.1240 -3.2370 C.ar 1 UNK 0.1335 9 C5 1.9860 -1.2340 -3.1260 C.ar 1 UNK -0.0192 10 C6 1.3320 -1.9850 -2.1680 C.ar 1 UNK -0.0580 11 C7 0.4190 -1.3850 -1.3210 C.ar 1 UNK -0.0578 12 C8 -0.9450 2.1100 -0.8380 C.3 1 UNK -0.0560 13 C9 -0.8380 0.6200 -0.5050 C.3 1 UNK -0.0126 14 C10 -0.3730 0.4540 0.9430 C.3 1 UNK -0.0560 15 C11 -2.2060 -0.0410 -0.6810 C.3 1 UNK -0.0560 16 H 3.3385 1.0327 -1.8954 H 1 UNK 0.1517 17 H1 5.2128 3.0925 -2.9266 H 1 UNK 0.0427 18 H2 5.6706 1.9101 -1.7244 H 1 UNK 0.0427 19 H3 4.5166 3.1599 -1.3254 H 1 UNK 0.0427 20 H4 0.6037 1.7315 -2.4766 H 1 UNK 0.0657 21 H5 2.6675 -1.6826 -3.7579 H 1 UNK 0.0654 22 H6 1.5254 -2.9953 -2.0847 H 1 UNK 0.0619 23 H7 -0.0684 -1.9479 -0.6065 H 1 UNK 0.0620 24 H8 -1.2702 2.2267 -1.8507 H 1 UNK 0.0238 25 H9 0.0120 2.5725 -0.7152 H 1 UNK 0.0238 26 H10 -1.6516 2.5725 -0.1809 H 1 UNK 0.0238 27 H11 0.5840 0.9166 1.0655 H 1 UNK 0.0238 28 H12 -0.2982 -0.5875 1.1764 H 1 UNK 0.0238 29 H13 -1.0796 0.9169 1.5998 H 1 UNK 0.0238 30 H14 -2.5307 0.0754 -1.6939 H 1 UNK 0.0238 31 H15 -2.9129 0.4218 -0.0244 H 1 UNK 0.0238 32 H16 -2.1315 -1.0826 -0.4478 H 1 UNK 0.0238 @BOND 1 4 2 2 2 1 2 1 3 1 8 1 4 2 3 am 5 8 9 ar 6 8 7 ar 7 9 10 ar 8 3 5 1 9 7 6 ar 10 10 11 ar 11 6 11 ar 12 6 13 1 13 12 13 1 14 15 13 1 15 13 14 1 16 3 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 7 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 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 @MOLECULE FDBF04694 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2540 -3.4980 3.4700 C.ar 1 UNK 0.1529 2 C1 2.3180 -4.3860 3.3560 C.ar 1 UNK 0.0722 3 N 2.1790 -5.6170 3.8210 N.ar 1 UNK -0.2401 4 C2 1.0500 -6.0070 4.3760 C.ar 1 UNK 0.1161 5 N1 0.0180 -5.1960 4.4980 N.ar 1 UNK -0.2401 6 C3 0.0790 -3.9490 4.0620 C.ar 1 UNK 0.0722 7 O 1.3580 -2.2230 3.0100 O.3 1 UNK -0.5037 8 H 3.2028 -4.0894 2.9153 H 1 UNK 0.0868 9 H1 0.9711 -6.9749 4.7252 H 1 UNK 0.1047 10 H2 -0.7332 -3.3198 4.1596 H 1 UNK 0.0868 11 H3 2.1553 -1.9317 2.6132 H 1 UNK 0.2923 @BOND 1 7 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 2 8 1 9 4 9 1 10 6 10 1 11 7 11 1 @MOLECULE FDBF04695 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2540 -3.4980 3.4700 C.ar 1 UNK -0.0254 2 C1 2.3180 -4.3860 3.3560 C.ar 1 UNK 0.0311 3 N 2.1790 -5.6170 3.8210 N.ar 1 UNK -0.2398 4 C2 1.0500 -6.0070 4.3760 C.ar 1 UNK 0.1342 5 N1 0.0180 -5.1960 4.4980 N.ar 1 UNK -0.2398 6 C3 0.0790 -3.9490 4.0620 C.ar 1 UNK 0.0311 7 C4 0.9340 -7.4200 4.8870 C.3 1 UNK 0.0220 8 C5 -0.2030 -8.1360 4.1540 C.3 1 UNK -0.0531 9 C6 2.2490 -8.1620 4.6360 C.3 1 UNK -0.0531 10 C7 0.6400 -7.3980 6.3880 C.3 1 UNK -0.0531 11 H 1.3341 -2.5290 3.1241 H 1 UNK 0.0648 12 H1 3.2028 -4.0894 2.9153 H 1 UNK 0.0830 13 H2 -0.7332 -3.3198 4.1596 H 1 UNK 0.0830 14 H3 0.0032 -8.1511 3.1042 H 1 UNK 0.0239 15 H4 -1.1226 -7.6178 4.3295 H 1 UNK 0.0239 16 H5 -0.2845 -9.1396 4.5159 H 1 UNK 0.0239 17 H6 2.4550 -8.1776 3.5861 H 1 UNK 0.0239 18 H7 2.1671 -9.1655 4.9983 H 1 UNK 0.0239 19 H8 3.0442 -7.6617 5.1481 H 1 UNK 0.0239 20 H9 -0.2792 -6.8794 6.5638 H 1 UNK 0.0239 21 H10 1.4353 -6.8977 6.8999 H 1 UNK 0.0239 22 H11 0.5582 -8.4015 6.7502 H 1 UNK 0.0239 @BOND 1 2 1 ar 2 2 3 ar 3 1 6 ar 4 3 4 ar 5 6 5 ar 6 8 7 1 7 4 5 ar 8 4 7 1 9 9 7 1 10 7 10 1 11 1 11 1 12 2 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 22 10 22 1 @MOLECULE FDBF04696 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2540 -3.4980 3.4700 C.ar 1 UNK 0.1529 2 C1 2.3180 -4.3860 3.3560 C.ar 1 UNK 0.0725 3 N 2.1790 -5.6170 3.8210 N.ar 1 UNK -0.2361 4 C2 1.0500 -6.0070 4.3760 C.ar 1 UNK 0.1345 5 N1 0.0180 -5.1960 4.4980 N.ar 1 UNK -0.2361 6 C3 0.0790 -3.9490 4.0620 C.ar 1 UNK 0.0725 7 C4 0.9340 -7.4200 4.8870 C.3 1 UNK 0.0220 8 C5 -0.2030 -8.1360 4.1540 C.3 1 UNK -0.0531 9 C6 2.2490 -8.1620 4.6360 C.3 1 UNK -0.0531 10 C7 0.6400 -7.3980 6.3880 C.3 1 UNK -0.0531 11 O 1.3580 -2.2230 3.0100 O.3 1 UNK -0.5037 12 H 3.2028 -4.0894 2.9153 H 1 UNK 0.0868 13 H1 -0.7332 -3.3198 4.1596 H 1 UNK 0.0868 14 H2 0.0032 -8.1511 3.1042 H 1 UNK 0.0239 15 H3 -1.1226 -7.6178 4.3295 H 1 UNK 0.0239 16 H4 -0.2845 -9.1396 4.5159 H 1 UNK 0.0239 17 H5 2.4550 -8.1776 3.5861 H 1 UNK 0.0239 18 H6 2.1671 -9.1655 4.9983 H 1 UNK 0.0239 19 H7 3.0442 -7.6617 5.1481 H 1 UNK 0.0239 20 H8 -0.2792 -6.8794 6.5638 H 1 UNK 0.0239 21 H9 1.4353 -6.8977 6.8999 H 1 UNK 0.0239 22 H10 0.5582 -8.4015 6.7502 H 1 UNK 0.0239 23 H11 2.1553 -1.9317 2.6132 H 1 UNK 0.2923 @BOND 1 11 1 1 2 2 1 ar 3 2 3 ar 4 1 6 ar 5 3 4 ar 6 6 5 ar 7 8 7 1 8 4 5 ar 9 4 7 1 10 9 7 1 11 7 10 1 12 2 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 22 10 22 1 23 11 23 1 @MOLECULE FDBF04697 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2540 -3.4980 3.4700 C.ar 1 UNK -0.0254 2 C1 2.3180 -4.3860 3.3560 C.ar 1 UNK 0.0307 3 N 2.1790 -5.6170 3.8210 N.ar 1 UNK -0.2437 4 C2 1.0500 -6.0070 4.3760 C.ar 1 UNK 0.1159 5 N1 0.0180 -5.1960 4.4980 N.ar 1 UNK -0.2437 6 C3 0.0790 -3.9490 4.0620 C.ar 1 UNK 0.0307 7 H 1.3341 -2.5290 3.1241 H 1 UNK 0.0648 8 H1 3.2028 -4.0894 2.9153 H 1 UNK 0.0830 9 H2 0.9711 -6.9749 4.7252 H 1 UNK 0.1047 10 H3 -0.7332 -3.3198 4.1596 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 1 7 1 8 2 8 1 9 4 9 1 10 6 10 1 @MOLECULE FDBF04698 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7080 6.8030 5.6790 C.2 1 UNK -0.0760 2 C1 2.3930 7.5510 6.7100 C.2 1 UNK 0.0004 3 Cl 2.7500 7.0040 8.3190 Cl 1 UNK -0.0923 4 C2 3.3790 5.4700 5.8910 C.3 1 UNK -0.0457 5 H 2.4962 7.1275 4.7225 H 1 UNK 0.0578 6 H1 1.9335 8.4636 6.5648 H 1 UNK 0.0743 7 H2 3.5176 5.3031 6.9388 H 1 UNK 0.0272 8 H3 4.3300 5.4674 5.4005 H 1 UNK 0.0272 9 H4 2.7657 4.6933 5.4842 H 1 UNK 0.0272 @BOND 1 1 4 1 2 1 2 2 3 2 3 1 4 1 5 1 5 2 6 1 6 4 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF04699 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7080 6.8030 5.6790 C.2 1 UNK -0.0846 2 C1 2.3930 7.5510 6.7100 C.2 1 UNK 0.0084 3 Cl 2.7500 7.0040 8.3190 Cl 1 UNK -0.0891 4 C2 1.7230 8.8830 6.4980 C.3 1 UNK -0.0296 5 H 2.4963 7.1272 4.7224 H 1 UNK 0.0546 6 H1 3.1675 5.8905 5.8247 H 1 UNK 0.0546 7 H2 1.5842 9.0497 5.4502 H 1 UNK 0.0286 8 H3 2.3366 9.6596 6.9045 H 1 UNK 0.0286 9 H4 0.7721 8.8861 6.9887 H 1 UNK 0.0286 @BOND 1 1 2 2 2 4 2 1 3 2 3 1 4 1 5 1 5 1 6 1 6 4 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF04700 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7080 6.8030 5.6790 C.2 1 UNK -0.0731 2 C1 2.3930 7.5510 6.7100 C.2 1 UNK 0.0113 3 Cl 2.7500 7.0040 8.3190 Cl 1 UNK -0.0888 4 C2 3.3790 5.4700 5.8910 C.3 1 UNK -0.0455 5 C3 1.7230 8.8830 6.4980 C.3 1 UNK -0.0293 6 H 2.4962 7.1275 4.7225 H 1 UNK 0.0580 7 H1 3.5176 5.3031 6.9388 H 1 UNK 0.0272 8 H2 4.3300 5.4674 5.4005 H 1 UNK 0.0272 9 H3 2.7657 4.6933 5.4842 H 1 UNK 0.0272 10 H4 1.5842 9.0497 5.4502 H 1 UNK 0.0286 11 H5 2.3366 9.6596 6.9045 H 1 UNK 0.0286 12 H6 0.7721 8.8861 6.9887 H 1 UNK 0.0286 @BOND 1 1 4 1 2 1 2 2 3 5 2 1 4 2 3 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 FDBF04701 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0269 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0068 3 N 0.0210 -0.6500 1.1070 N.2 1 UNK -0.3086 4 C2 -0.0000 -0.7500 -1.3070 C.3 1 UNK -0.0181 5 C3 -1.4400 -0.9130 -1.7990 C.3 1 UNK -0.0602 6 H -0.0323 1.8649 -0.9969 H 1 UNK 0.0289 7 H1 0.8556 1.8687 0.5080 H 1 UNK 0.0289 8 H2 -0.8915 1.8454 0.5245 H 1 UNK 0.0289 9 H3 0.0341 -1.6344 1.1015 H 1 UNK 0.1859 10 H4 0.5644 -0.2008 -2.0314 H 1 UNK 0.0322 11 H5 0.4409 -1.7150 -1.1683 H 1 UNK 0.0322 12 H6 -1.8809 0.0520 -1.9377 H 1 UNK 0.0233 13 H7 -2.0044 -1.4622 -1.0746 H 1 UNK 0.0233 14 H8 -1.4415 -1.4428 -2.7286 H 1 UNK 0.0233 @BOND 1 5 4 1 2 4 2 1 3 2 1 1 4 2 3 2 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 5 12 1 12 5 13 1 13 5 14 1 @MOLECULE FDBF04702 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0262 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0417 3 N 0.0210 -0.6500 1.1070 N.2 1 UNK -0.0858 4 O 0.0230 0.0520 2.3370 O.3 1 UNK -0.2995 5 C2 0.0450 -0.7480 3.4250 C.2 1 UNK 0.4257 6 N1 0.0610 -2.0380 3.2820 N.am 1 UNK -0.2824 7 O1 0.0490 -0.2050 4.6610 O.2 1 UNK -0.2241 8 C3 0.0840 -2.9060 4.4620 C.3 1 UNK 0.0033 9 H -0.0323 1.8649 -0.9969 H 1 UNK 0.0288 10 H1 0.8556 1.8687 0.5080 H 1 UNK 0.0288 11 H2 -0.8915 1.8454 0.5245 H 1 UNK 0.0288 12 H3 0.0004 -0.5152 -0.8945 H 1 UNK 0.0812 13 H4 0.0577 -2.4333 2.3803 H 1 UNK 0.1517 14 H5 0.0844 -2.3047 5.3471 H 1 UNK 0.0427 15 H6 0.9657 -3.5118 4.4420 H 1 UNK 0.0427 16 H7 -0.7813 -3.5354 4.4587 H 1 UNK 0.0427 @BOND 1 2 1 1 2 2 3 2 3 3 4 1 4 4 5 1 5 6 5 am 6 6 8 1 7 5 7 2 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 6 13 1 13 8 14 1 14 8 15 1 15 8 16 1 @MOLECULE FDBF04703 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0000 -0.7500 -1.3070 C.3 1 UNK -0.0094 2 C1 -1.4400 -0.9130 -1.7990 C.3 1 UNK -0.0562 3 S 0.9570 0.1800 -2.5350 S.3 1 UNK -0.1644 4 C2 0.9680 -0.9300 -3.9700 C.3 1 UNK -0.0181 5 H 0.0015 -0.2198 -0.3776 H 1 UNK 0.0373 6 H1 0.4407 -1.7151 -1.1678 H 1 UNK 0.0373 7 H2 -1.8807 0.0520 -1.9382 H 1 UNK 0.0238 8 H3 -2.0045 -1.4618 -1.0744 H 1 UNK 0.0238 9 H4 -1.4415 -1.4432 -2.7284 H 1 UNK 0.0238 10 H5 1.5151 -0.4747 -4.7689 H 1 UNK 0.0340 11 H6 -0.0375 -1.1144 -4.2860 H 1 UNK 0.0340 12 H7 1.4329 -1.8556 -3.7014 H 1 UNK 0.0340 @BOND 1 4 3 1 2 3 1 1 3 2 1 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 @MOLECULE FDBF04704 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0231 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0551 3 N 0.0210 -0.6500 1.1070 N.2 1 UNK -0.0824 4 O 0.0230 0.0520 2.3370 O.3 1 UNK -0.2992 5 C2 0.0450 -0.7480 3.4250 C.2 1 UNK 0.4257 6 N1 0.0610 -2.0380 3.2820 N.am 1 UNK -0.2824 7 O1 0.0490 -0.2050 4.6610 O.2 1 UNK -0.2241 8 C3 0.0840 -2.9060 4.4620 C.3 1 UNK 0.0033 9 C4 -0.0000 -0.7500 -1.3070 C.3 1 UNK -0.0143 10 C5 -1.4400 -0.9130 -1.7990 C.3 1 UNK -0.0601 11 H -0.0323 1.8649 -0.9969 H 1 UNK 0.0290 12 H1 0.8556 1.8687 0.5080 H 1 UNK 0.0290 13 H2 -0.8915 1.8454 0.5245 H 1 UNK 0.0290 14 H3 0.0577 -2.4333 2.3803 H 1 UNK 0.1517 15 H4 0.0844 -2.3047 5.3471 H 1 UNK 0.0427 16 H5 0.9657 -3.5118 4.4420 H 1 UNK 0.0427 17 H6 -0.7813 -3.5354 4.4587 H 1 UNK 0.0427 18 H7 0.5644 -0.2008 -2.0314 H 1 UNK 0.0323 19 H8 0.4409 -1.7150 -1.1683 H 1 UNK 0.0323 20 H9 -1.8809 0.0520 -1.9377 H 1 UNK 0.0233 21 H10 -2.0044 -1.4622 -1.0746 H 1 UNK 0.0233 22 H11 -1.4415 -1.4428 -2.7286 H 1 UNK 0.0233 @BOND 1 10 9 1 2 9 2 1 3 2 1 1 4 2 3 2 5 3 4 1 6 4 5 1 7 6 5 am 8 6 8 1 9 5 7 2 10 1 11 1 11 1 12 1 12 1 13 1 13 6 14 1 14 8 15 1 15 8 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 FDBF04705 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0259 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0196 3 N 0.0210 -0.6500 1.1070 N.2 1 UNK -0.3075 4 C2 -0.0000 -0.7500 -1.3070 C.3 1 UNK 0.0394 5 C3 -1.4400 -0.9130 -1.7990 C.3 1 UNK -0.0481 6 S 0.9570 0.1800 -2.5350 S.3 1 UNK -0.1552 7 C4 0.9680 -0.9300 -3.9700 C.3 1 UNK -0.0175 8 H -0.0323 1.8649 -0.9969 H 1 UNK 0.0289 9 H1 0.8556 1.8687 0.5080 H 1 UNK 0.0289 10 H2 -0.8915 1.8454 0.5245 H 1 UNK 0.0289 11 H3 0.0341 -1.6344 1.1015 H 1 UNK 0.1860 12 H4 0.4409 -1.7150 -1.1680 H 1 UNK 0.0470 13 H5 -1.8808 0.0520 -1.9379 H 1 UNK 0.0244 14 H6 -2.0045 -1.4620 -1.0745 H 1 UNK 0.0244 15 H7 -1.4415 -1.4430 -2.7285 H 1 UNK 0.0244 16 H8 1.5151 -0.4747 -4.7689 H 1 UNK 0.0341 17 H9 -0.0375 -1.1144 -4.2860 H 1 UNK 0.0341 18 H10 1.4329 -1.8556 -3.7014 H 1 UNK 0.0341 @BOND 1 7 6 1 2 6 4 1 3 5 4 1 4 4 2 1 5 2 1 1 6 2 3 2 7 1 8 1 8 1 9 1 9 1 10 1 10 3 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF04706 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0300 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0068 3 N 0.0210 -0.6500 1.1070 N.2 1 UNK -0.3119 4 H -0.0323 1.8649 -0.9969 H 1 UNK 0.0286 5 H1 0.8556 1.8687 0.5080 H 1 UNK 0.0286 6 H2 -0.8915 1.8454 0.5245 H 1 UNK 0.0286 7 H3 0.0004 -0.5152 -0.8945 H 1 UNK 0.0772 8 H4 0.0226 -0.1624 1.9623 H 1 UNK 0.1856 @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 @MOLECULE FDBF04707 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0135 2 C1 0.7390 -2.0040 -1.2650 C.2 1 UNK 0.0417 3 O 0.2320 -2.6200 -0.3570 O.co2 1 UNK -0.5498 4 O1 1.3190 -2.6620 -2.2810 O.co2 1 UNK -0.5498 5 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0649 6 C3 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0508 7 H 0.2001 -0.1428 -2.1237 H 1 UNK 0.0325 8 H1 1.7216 -0.1261 -1.2651 H 1 UNK 0.0325 9 H2 -0.5197 1.8712 0.8904 H 1 UNK 0.0230 10 H3 -0.5368 1.8801 -0.8568 H 1 UNK 0.0230 11 H4 0.9848 1.8965 0.0021 H 1 UNK 0.0230 12 H5 0.5198 -0.3582 0.8688 H 1 UNK 0.0266 13 H6 -1.0017 -0.3748 0.0101 H 1 UNK 0.0266 @BOND 1 4 2 ar 2 2 1 1 3 2 3 ar 4 1 6 1 5 6 5 1 6 1 7 1 7 1 8 1 8 5 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF04708 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3020 -4.1130 -2.2230 C.3 1 UNK 0.0816 2 C1 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0332 3 C2 0.7390 -2.0040 -1.2650 C.2 1 UNK 0.3037 4 O 0.2320 -2.6200 -0.3570 O.2 1 UNK -0.2512 5 O1 1.3190 -2.6620 -2.2810 O.3 1 UNK -0.4681 6 H 1.7932 -4.5102 -3.0866 H 1 UNK 0.0661 7 H1 0.2891 -4.4571 -2.1989 H 1 UNK 0.0661 8 H2 1.8111 -4.4407 -1.3408 H 1 UNK 0.0661 9 H3 1.2097 -0.1288 -2.1331 H 1 UNK 0.0342 10 H4 1.2251 -0.1379 -0.3859 H 1 UNK 0.0342 11 H5 -0.2956 -0.1545 -1.2463 H 1 UNK 0.0342 @BOND 1 5 1 1 2 5 3 1 3 3 2 1 4 3 4 2 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 @MOLECULE FDBF04709 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.1680 -4.6710 -0.7190 P.3 1 UNK 0.3293 2 O 3.5690 -4.1960 -0.7510 O.2 1 UNK -0.2588 3 O1 1.4280 -4.0730 0.5800 O.3 1 UNK -0.3114 4 O2 2.1480 -6.2800 -0.6540 O.3 1 UNK -0.3114 5 C 1.9270 -4.2440 1.9080 C.3 1 UNK 0.0457 6 C1 2.8350 -7.0270 0.3510 C.3 1 UNK 0.0457 7 C2 1.3020 -4.1130 -2.2230 C.3 1 UNK 0.0381 8 H 1.2698 -3.7614 2.6009 H 1 UNK 0.0529 9 H1 2.9026 -3.8108 1.9810 H 1 UNK 0.0529 10 H2 1.9823 -5.2878 2.1366 H 1 UNK 0.0529 11 H3 2.6762 -8.0727 0.1892 H 1 UNK 0.0529 12 H4 2.4612 -6.7546 1.3159 H 1 UNK 0.0529 13 H5 3.8822 -6.8133 0.3009 H 1 UNK 0.0529 14 H6 1.7939 -4.5105 -3.0861 H 1 UNK 0.0352 15 H7 1.3147 -3.0439 -2.2660 H 1 UNK 0.0352 16 H8 0.2891 -4.4570 -2.1997 H 1 UNK 0.0352 @BOND 1 7 1 1 2 2 1 2 3 1 4 1 4 1 3 1 5 4 6 1 6 3 5 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 15 7 16 1 @MOLECULE FDBF04710 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3020 -4.1130 -2.2230 C.3 1 UNK 0.0817 2 C1 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0447 3 C2 0.7390 -2.0040 -1.2650 C.2 1 UNK 0.3068 4 O 0.2320 -2.6200 -0.3570 O.2 1 UNK -0.2509 5 O1 1.3190 -2.6620 -2.2810 O.3 1 UNK -0.4679 6 C3 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0648 7 C4 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0458 8 H 1.7932 -4.5102 -3.0866 H 1 UNK 0.0661 9 H1 0.2891 -4.4571 -2.1989 H 1 UNK 0.0661 10 H2 1.8111 -4.4407 -1.3408 H 1 UNK 0.0661 11 H3 0.2001 -0.1428 -2.1237 H 1 UNK 0.0377 12 H4 1.7216 -0.1261 -1.2651 H 1 UNK 0.0377 13 H5 -0.5197 1.8712 0.8904 H 1 UNK 0.0230 14 H6 -0.5368 1.8801 -0.8568 H 1 UNK 0.0230 15 H7 0.9848 1.8965 0.0021 H 1 UNK 0.0230 16 H8 0.5198 -0.3582 0.8688 H 1 UNK 0.0268 17 H9 -1.0017 -0.3748 0.0101 H 1 UNK 0.0268 @BOND 1 5 1 1 2 5 3 1 3 3 2 1 4 3 4 2 5 2 7 1 6 7 6 1 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 6 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF04711 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0050 -4.6810 -3.4570 C.3 1 UNK 0.2240 2 Cl 3.7120 -4.1020 -3.4960 Cl 1 UNK -0.0797 3 Cl1 1.9830 -6.4830 -3.3850 Cl 1 UNK -0.0797 4 Cl2 1.1480 -4.1290 -4.9440 Cl 1 UNK -0.0797 5 C1 1.3020 -4.1130 -2.2230 C.3 1 UNK 0.1389 6 C2 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0332 7 C3 0.7390 -2.0040 -1.2650 C.2 1 UNK 0.3041 8 O 0.2320 -2.6200 -0.3570 O.2 1 UNK -0.2512 9 O1 1.3190 -2.6620 -2.2810 O.3 1 UNK -0.4605 10 H 1.8105 -4.4406 -1.3404 H 1 UNK 0.0740 11 H1 0.2891 -4.4571 -2.1996 H 1 UNK 0.0740 12 H2 1.2097 -0.1288 -2.1331 H 1 UNK 0.0342 13 H3 1.2251 -0.1379 -0.3859 H 1 UNK 0.0342 14 H4 -0.2956 -0.1545 -1.2463 H 1 UNK 0.0342 @BOND 1 4 1 1 2 2 1 1 3 1 3 1 4 1 5 1 5 9 5 1 6 9 7 1 7 7 6 1 8 7 8 2 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF04712 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.9570 0.1800 -2.5350 S.O2 1 UNK -0.0341 2 O 0.3490 1.4520 -2.7140 O.2 1 UNK -0.1746 3 O1 2.3320 0.1120 -2.1850 O.2 1 UNK -0.1746 4 C 0.6940 -0.8020 -4.0380 C.3 1 UNK 0.0544 5 C1 -0.0000 -0.7500 -1.3070 C.3 1 UNK 0.0626 6 C2 -1.4400 -0.9130 -1.7990 C.3 1 UNK -0.0458 7 H 1.2174 -0.3508 -4.8550 H 1 UNK 0.0464 8 H1 -0.3518 -0.8392 -4.2613 H 1 UNK 0.0464 9 H2 1.0613 -1.7951 -3.8840 H 1 UNK 0.0464 10 H3 0.0015 -0.2198 -0.3776 H 1 UNK 0.0497 11 H4 0.4407 -1.7151 -1.1678 H 1 UNK 0.0497 12 H5 -1.8807 0.0520 -1.9382 H 1 UNK 0.0245 13 H6 -2.0045 -1.4618 -1.0744 H 1 UNK 0.0245 14 H7 -1.4415 -1.4432 -2.7284 H 1 UNK 0.0245 @BOND 1 4 1 1 2 2 1 2 3 1 3 2 4 1 5 1 5 6 5 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 12 6 13 1 13 6 14 1 @MOLECULE FDBF04713 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0251 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0307 3 N 0.0210 -0.6500 1.1070 N.2 1 UNK -0.3067 4 S 0.9570 0.1800 -2.5350 S.O2 1 UNK -0.0261 5 O 0.3490 1.4520 -2.7140 O.2 1 UNK -0.1740 6 O1 2.3320 0.1120 -2.1850 O.2 1 UNK -0.1740 7 C2 0.6940 -0.8020 -4.0380 C.3 1 UNK 0.0551 8 C3 -0.0000 -0.7500 -1.3070 C.3 1 UNK 0.1107 9 C4 -1.4400 -0.9130 -1.7990 C.3 1 UNK -0.0376 10 H -0.0323 1.8649 -0.9969 H 1 UNK 0.0290 11 H1 0.8556 1.8687 0.5080 H 1 UNK 0.0290 12 H2 -0.8915 1.8454 0.5245 H 1 UNK 0.0290 13 H3 0.0341 -1.6344 1.1015 H 1 UNK 0.1860 14 H4 1.2174 -0.3508 -4.8550 H 1 UNK 0.0464 15 H5 -0.3518 -0.8392 -4.2613 H 1 UNK 0.0464 16 H6 1.0613 -1.7951 -3.8840 H 1 UNK 0.0464 17 H7 0.4409 -1.7150 -1.1680 H 1 UNK 0.0594 18 H8 -1.8808 0.0520 -1.9379 H 1 UNK 0.0252 19 H9 -2.0045 -1.4620 -1.0745 H 1 UNK 0.0252 20 H10 -1.4415 -1.4430 -2.7285 H 1 UNK 0.0252 @BOND 1 7 4 1 2 5 4 2 3 4 6 2 4 4 8 1 5 9 8 1 6 8 2 1 7 2 1 1 8 2 3 2 9 1 10 1 10 1 11 1 11 1 12 1 12 3 13 1 13 7 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 9 18 1 18 9 19 1 19 9 20 1 @MOLECULE FDBF04714 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7270 -3.2690 1.9940 C.3 1 UNK 0.0513 2 C1 -3.8840 -4.6870 1.4410 C.3 1 UNK -0.0412 3 P -4.2300 -0.7390 1.2980 P.3 1 UNK 0.1538 4 O -4.8230 -0.0520 0.1290 O.3 1 UNK -0.3513 5 O1 -4.2350 -2.3290 1.0460 O.3 1 UNK -0.3356 6 H -4.2722 -3.1812 2.9105 H 1 UNK 0.0561 7 H1 -2.6914 -3.0693 2.1744 H 1 UNK 0.0561 8 H2 -4.9196 -4.8868 1.2606 H 1 UNK 0.0252 9 H3 -3.5033 -5.3910 2.1512 H 1 UNK 0.0252 10 H4 -3.3389 -4.7748 0.5245 H 1 UNK 0.0252 11 H5 -4.9707 -0.4498 2.4259 H 1 UNK 0.1185 12 H6 -4.3024 -0.2553 -0.6638 H 1 UNK 0.2167 @BOND 1 4 3 1 2 5 3 1 3 5 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 4 12 1 @MOLECULE FDBF04715 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.2360 -0.0730 1.5730 S.3 1 UNK -0.1751 2 C -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0008 3 C1 -1.4160 -2.0580 -0.1210 C.3 1 UNK -0.0536 4 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0643 5 C3 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0445 6 H -3.5117 -0.5442 1.5827 H 1 UNK 0.1019 7 H1 -1.9754 -0.1105 -0.8064 H 1 UNK 0.0407 8 H2 -0.8737 -2.4820 0.6982 H 1 UNK 0.0240 9 H3 -0.9424 -2.3299 -1.0412 H 1 UNK 0.0240 10 H4 -2.4200 -2.4279 -0.1137 H 1 UNK 0.0240 11 H5 0.9848 1.8965 0.0023 H 1 UNK 0.0230 12 H6 -0.5199 1.8712 0.8902 H 1 UNK 0.0230 13 H7 -0.5366 1.8801 -0.8570 H 1 UNK 0.0230 14 H8 0.5196 -0.3581 0.8690 H 1 UNK 0.0273 15 H9 0.5028 -0.3491 -0.8783 H 1 UNK 0.0273 @BOND 1 3 2 1 2 5 4 1 3 5 2 1 4 2 1 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 4 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF04716 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.0240 -0.4650 3.6630 C.3 1 UNK -0.0445 2 C1 -8.1510 1.0590 3.6100 C.3 1 UNK -0.0643 3 C2 -7.0150 -0.9290 2.6110 C.3 1 UNK -0.0008 4 C3 -6.9800 -2.4580 2.5780 C.3 1 UNK -0.0536 5 S -5.3680 -0.2950 3.0310 S.3 1 UNK -0.1751 6 H -7.6881 -0.7614 4.6347 H 1 UNK 0.0273 7 H1 -8.9767 -0.9096 3.4642 H 1 UNK 0.0273 8 H2 -7.1982 1.5034 3.8088 H 1 UNK 0.0230 9 H3 -8.8566 1.3839 4.3458 H 1 UNK 0.0230 10 H4 -8.4870 1.3553 2.6383 H 1 UNK 0.0230 11 H5 -7.3052 -0.5579 1.6503 H 1 UNK 0.0407 12 H6 -6.6898 -2.8289 3.5388 H 1 UNK 0.0240 13 H7 -6.2743 -2.7828 1.8422 H 1 UNK 0.0240 14 H8 -7.9514 -2.8317 2.3300 H 1 UNK 0.0240 15 H9 -4.9986 -0.7663 4.2521 H 1 UNK 0.1019 @BOND 1 4 3 1 2 3 5 1 3 3 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 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 @MOLECULE FDBF04717 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 P -4.2300 -0.7390 1.2980 P.3 1 UNK 0.1511 2 O -4.8230 -0.0520 0.1290 O.3 1 UNK -0.3515 3 O1 -4.2350 -2.3290 1.0460 O.3 1 UNK -0.3515 4 H -4.9707 -0.4498 2.4259 H 1 UNK 0.1184 5 H1 -4.3024 -0.2553 -0.6638 H 1 UNK 0.2167 6 H2 -3.7144 -2.5324 0.2532 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 FDBF04718 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2420 -0.4990 -1.2820 O.2 1 UNK -0.5120 2 C 2.9660 -0.8520 -0.1880 C.2 1 UNK 0.1104 3 C1 4.2610 -0.6070 -0.1460 C.2 1 UNK 0.1403 4 Cl 5.0410 0.1660 -1.4910 Cl 1 UNK -0.0673 5 Cl1 5.1850 -1.0570 1.2520 Cl 1 UNK -0.0673 6 H 1.3218 -0.6734 -1.3111 H 1 UNK 0.2913 7 H1 2.5021 -1.3122 0.6108 H 1 UNK 0.1045 @BOND 1 4 3 1 2 1 2 1 3 2 3 2 4 3 5 1 5 1 6 1 6 2 7 1 @MOLECULE FDBF04719 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5490 0.0110 C.1 1 UNK -0.0460 2 S 0.0020 -0.0040 0.0020 S.3 1 UNK -0.0930 3 S1 -0.0400 3.1030 0.0190 S.3 1 UNK -0.0930 4 H -1.1508 -0.4698 -0.5492 H 1 UNK 0.1160 5 H1 0.9120 3.5736 -0.8306 H 1 UNK 0.1160 @BOND 1 1 2 3 2 1 3 1 3 2 4 1 4 3 5 1 @MOLECULE FDBF04720 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0140 1.2040 0.0090 C.1 1 UNK 0.0418 2 O 0.0020 -0.0040 0.0020 O.3 1 UNK -0.3143 3 S -0.0350 2.7570 0.0170 S.3 1 UNK -0.0747 4 H -0.4454 -0.3287 -0.7951 H 1 UNK 0.2298 5 H1 -0.5134 3.1978 1.2113 H 1 UNK 0.1174 @BOND 1 1 2 1 2 1 3 3 3 2 4 1 4 3 5 1 @MOLECULE FDBF04721 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1550 -4.9920 -1.1230 C.ar 1 UNK 0.0048 2 C1 2.7150 -6.1110 -0.5170 C.ar 1 UNK -0.0472 3 C2 2.9430 -7.2540 -1.2570 C.ar 1 UNK -0.0424 4 C3 2.6240 -7.2830 -2.6040 C.ar 1 UNK 0.0410 5 C4 2.0720 -6.1690 -3.2120 C.ar 1 UNK -0.0424 6 C5 1.8370 -5.0250 -2.4750 C.ar 1 UNK -0.0472 7 Cl 2.9180 -8.7200 -3.5320 Cl 1 UNK -0.0835 8 S 1.8570 -3.5340 -0.1810 S.3 1 UNK -0.1426 9 H 2.9601 -6.0872 0.4852 H 1 UNK 0.0629 10 H1 3.3515 -8.0874 -0.8058 H 1 UNK 0.0632 11 H2 1.8359 -6.1932 -4.2163 H 1 UNK 0.0632 12 H3 1.4251 -4.1945 -2.9286 H 1 UNK 0.0629 13 H4 1.3091 -2.5810 -0.9818 H 1 UNK 0.1071 @BOND 1 7 4 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 2 9 1 10 3 10 1 11 5 11 1 12 6 12 1 13 8 13 1 @MOLECULE FDBF04722 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7070 -0.4900 -1.2380 C.ar 1 UNK -0.0583 2 C1 1.8420 -1.2690 -1.1250 C.ar 1 UNK -0.0199 3 C2 2.4880 -1.7220 -2.2680 C.ar 1 UNK 0.1197 4 C3 1.9980 -1.3800 -3.5190 C.ar 1 UNK -0.0090 5 C4 0.8660 -0.5950 -3.6270 C.ar 1 UNK -0.0554 6 C5 0.2210 -0.1510 -2.4870 C.ar 1 UNK -0.0613 7 O 3.6010 -2.4940 -2.1590 O.3 1 UNK -0.5065 8 C6 2.7000 -1.8640 -4.7620 C.3 1 UNK -0.0363 9 H 0.2213 -0.1607 -0.3891 H 1 UNK 0.0619 10 H1 2.2096 -1.5141 -0.1924 H 1 UNK 0.0654 11 H2 0.5018 -0.3400 -4.5583 H 1 UNK 0.0621 12 H3 -0.6248 0.4346 -2.5689 H 1 UNK 0.0618 13 H4 3.9306 -2.7240 -1.3126 H 1 UNK 0.2921 14 H5 3.5492 -2.4533 -4.4855 H 1 UNK 0.0279 15 H6 3.0223 -1.0231 -5.3399 H 1 UNK 0.0279 16 H7 2.0268 -2.4591 -5.3430 H 1 UNK 0.0279 @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 4 8 1 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 15 8 15 1 16 8 16 1 @MOLECULE FDBF04724 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1190 -3.3790 0.0040 C.3 1 UNK 0.0909 2 O -2.4950 -3.6620 1.3540 O.3 1 UNK -0.3908 3 C1 -1.8200 -4.6890 -0.7270 C.3 1 UNK 0.2132 4 Cl -3.2920 -5.7310 -0.7190 Cl 1 UNK -0.0809 5 Cl1 -1.3460 -4.3330 -2.4300 Cl 1 UNK -0.0809 6 Cl2 -0.4710 -5.5480 0.1050 Cl 1 UNK -0.0809 7 H -2.9198 -2.8696 -0.4900 H 1 UNK 0.0599 8 H1 -1.2460 -2.7603 -0.0010 H 1 UNK 0.0599 9 H2 -3.2864 -4.2228 1.3584 H 1 UNK 0.2096 @BOND 1 5 3 1 2 3 4 1 3 3 1 1 4 3 6 1 5 1 2 1 6 1 7 1 7 1 8 1 8 2 9 1 @MOLECULE FDBF04726 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1410 1.9220 4.1820 C.ar 1 UNK 0.3520 2 N -1.3730 1.4590 2.9650 N.ar 1 UNK -0.1915 3 C1 -2.5460 1.6060 2.3800 C.ar 1 UNK 0.0342 4 C2 -3.5790 2.2640 3.0190 C.ar 1 UNK -0.0418 5 C3 -3.3760 2.7700 4.2960 C.ar 1 UNK -0.0337 6 C4 -2.1350 2.5950 4.8860 C.ar 1 UNK 0.1356 7 Cl -1.8250 3.2060 6.4800 Cl 1 UNK -0.0748 8 C5 1.1380 0.9790 4.2590 C.3 1 UNK 0.2069 9 N1 0.1150 1.7380 4.7650 N.pl3 1 UNK -0.0566 10 N2 0.5530 2.2890 5.9760 N.4 1 UNK -0.1493 11 C6 1.7830 1.8970 6.1980 C.3 1 UNK 0.1450 12 C7 2.1900 1.0750 5.1480 C.3 1 UNK 0.0402 13 Br 2.8350 2.3690 7.6970 Br 1 UNK -0.0251 14 H -2.6940 1.2245 1.4326 H 1 UNK 0.0832 15 H1 -4.4922 2.3783 2.5520 H 1 UNK 0.0633 16 H2 -4.1322 3.2650 4.7941 H 1 UNK 0.0635 17 H3 1.1245 0.4383 3.3801 H 1 UNK 0.1406 18 H4 0.0233 2.8748 6.5638 H 1 UNK 0.2378 19 H5 3.1115 0.6203 5.0525 H 1 UNK 0.0705 @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 8 9 1 8 8 12 1 9 5 6 ar 10 9 10 1 11 6 7 1 12 12 11 1 13 10 11 1 14 11 13 1 15 3 14 1 16 4 15 1 17 5 16 1 18 8 17 1 19 10 18 1 20 12 19 1 @MOLECULE FDBF04728 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1410 1.9220 4.1820 C.ar 1 UNK 0.0459 2 N -1.3730 1.4590 2.9650 N.ar 1 UNK -0.2618 3 C1 -2.5460 1.6060 2.3800 C.ar 1 UNK 0.0276 4 C2 -3.5790 2.2640 3.0190 C.ar 1 UNK -0.0422 5 C3 -3.3760 2.7700 4.2960 C.ar 1 UNK -0.0405 6 C4 -2.1350 2.5950 4.8860 C.ar 1 UNK 0.0590 7 Cl -1.8250 3.2060 6.4800 Cl 1 UNK -0.0820 8 H -0.2140 1.7829 4.6136 H 1 UNK 0.0844 9 H1 -2.6940 1.2245 1.4326 H 1 UNK 0.0829 10 H2 -4.4922 2.3783 2.5520 H 1 UNK 0.0633 11 H3 -4.1322 3.2650 4.7941 H 1 UNK 0.0633 @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 1 8 1 9 3 9 1 10 4 10 1 11 5 11 1 @MOLECULE FDBF04729 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0200 -0.0340 2.4000 N.2 1 UNK -0.2924 2 C -0.7720 -0.4150 3.3610 C.2 1 UNK 0.0745 3 N1 -0.7030 0.1930 4.5850 N.pl3 1 UNK -0.3277 4 C1 0.2610 1.2720 4.8140 C.3 1 UNK 0.0011 5 C2 -1.5940 -0.2360 5.6660 C.3 1 UNK 0.0011 6 H -0.0291 -0.4710 1.5192 H 1 UNK 0.1875 7 H1 -1.4512 -1.1750 3.1996 H 1 UNK 0.0992 8 H2 0.8206 1.4463 3.9188 H 1 UNK 0.0428 9 H3 0.9279 0.9930 5.6028 H 1 UNK 0.0428 10 H4 -0.2614 2.1648 5.0876 H 1 UNK 0.0428 11 H5 -2.2230 -1.0280 5.3166 H 1 UNK 0.0428 12 H6 -2.1995 0.5893 5.9778 H 1 UNK 0.0428 13 H7 -1.0102 -0.5826 6.4930 H 1 UNK 0.0428 @BOND 1 1 2 2 2 2 3 1 3 3 4 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 FDBF04730 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 1.4920 0.0090 C.3 1 UNK -0.0397 2 C1 -0.0590 -0.0120 0.0030 C.ar 1 UNK -0.0491 3 C2 0.0260 -0.7120 1.2070 C.ar 1 UNK -0.0588 4 C3 0.1070 -2.1050 1.1940 C.ar 1 UNK -0.0601 5 C4 0.1130 -2.7820 -0.0080 C.ar 1 UNK -0.0434 6 C5 0.0340 -2.0810 -1.2000 C.ar 1 UNK 0.0412 7 C6 -0.0520 -0.7000 -1.1930 C.ar 1 UNK -0.0405 8 Cl 0.0420 -2.9390 -2.7090 Cl 1 UNK -0.0835 9 H -0.1438 1.8458 1.0188 H 1 UNK 0.0278 10 H1 -1.0607 1.7951 -0.4678 H 1 UNK 0.0278 11 H2 0.6825 1.9031 -0.5197 H 1 UNK 0.0278 12 H3 0.0290 -0.2014 2.1038 H 1 UNK 0.0620 13 H4 0.1623 -2.6279 2.0820 H 1 UNK 0.0618 14 H5 0.1764 -3.8120 -0.0191 H 1 UNK 0.0632 15 H6 -0.1110 -0.1834 -2.0844 H 1 UNK 0.0635 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 6 8 1 9 1 9 1 10 1 10 1 11 1 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 7 15 1 @MOLECULE FDBF04731 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0560 1.4920 0.0350 C.3 1 UNK -0.0618 2 C1 -0.0200 -0.0370 0.0030 C.3 1 UNK -0.0376 3 C2 0.7030 -0.4960 -1.2370 C.2 1 UNK -0.0885 4 C3 1.7840 -1.2290 -1.1320 C.2 1 UNK -0.0910 5 C4 2.3810 -1.5000 0.2250 C.3 1 UNK -0.0468 6 H -0.5693 1.8183 0.9153 H 1 UNK 0.0233 7 H1 -0.5680 1.8549 -0.8316 H 1 UNK 0.0233 8 H2 0.9441 1.8722 0.0437 H 1 UNK 0.0233 9 H3 0.4921 -0.4000 0.8695 H 1 UNK 0.0305 10 H4 -1.0200 -0.4175 -0.0055 H 1 UNK 0.0305 11 H5 0.3466 -0.2329 -2.1691 H 1 UNK 0.0569 12 H6 2.2264 -1.6206 -1.9782 H 1 UNK 0.0566 13 H7 1.7920 -1.0173 0.9766 H 1 UNK 0.0272 14 H8 3.3809 -1.1204 0.2570 H 1 UNK 0.0272 15 H9 2.3940 -2.5547 0.4048 H 1 UNK 0.0272 @BOND 1 3 4 2 2 3 2 1 3 4 5 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 10 3 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF04732 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4290 -1.8020 -2.3680 C.3 1 UNK 0.1128 2 O 2.5570 -3.2410 -2.2240 O.3 1 UNK -0.4624 3 C1 2.5090 -3.9720 -3.3490 C.2 1 UNK 0.2946 4 O1 2.3660 -3.4270 -4.4180 O.2 1 UNK -0.2546 5 C2 0.7030 -0.4960 -1.2370 C.2 1 UNK -0.0965 6 C3 1.7840 -1.2290 -1.1320 C.2 1 UNK -0.0428 7 C4 2.3810 -1.5000 0.2250 C.3 1 UNK -0.0409 8 H 1.8227 -1.5815 -3.2216 H 1 UNK 0.0745 9 H1 3.3987 -1.3688 -2.4979 H 1 UNK 0.0745 10 H2 2.5942 -4.9993 -3.3009 H 1 UNK 0.1512 11 H3 0.2938 -0.3101 -2.1660 H 1 UNK 0.0535 12 H4 0.2608 -0.1045 -0.3907 H 1 UNK 0.0535 13 H5 3.2526 -2.1110 0.1157 H 1 UNK 0.0275 14 H6 1.6637 -2.0079 0.8353 H 1 UNK 0.0275 15 H7 2.6506 -0.5736 0.6875 H 1 UNK 0.0275 @BOND 1 4 3 2 2 3 2 1 3 1 2 1 4 1 6 1 5 5 6 2 6 6 7 1 7 1 8 1 8 1 9 1 9 3 10 1 10 5 11 1 11 5 12 1 12 7 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBF04733 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4290 -1.8020 -2.3680 C.3 1 UNK 0.1523 2 O 2.5570 -3.2410 -2.2240 O.3 1 UNK -0.4539 3 C1 2.5090 -3.9720 -3.3490 C.2 1 UNK 0.2952 4 O1 2.3660 -3.4270 -4.4180 O.2 1 UNK -0.2546 5 C2 3.7640 -1.2060 -2.5450 C.1 1 UNK -0.0647 6 C3 4.8280 -0.7310 -2.6860 C.1 1 UNK -0.1158 7 H 1.8237 -1.5814 -3.2223 H 1 UNK 0.0838 8 H1 1.9700 -1.3951 -1.4913 H 1 UNK 0.0838 9 H2 2.5942 -4.9993 -3.3009 H 1 UNK 0.1512 10 H3 5.7291 -0.3287 -2.8054 H 1 UNK 0.1229 @BOND 1 4 3 2 2 3 2 1 3 6 5 3 4 5 1 1 5 1 2 1 6 1 7 1 7 1 8 1 8 3 9 1 9 6 10 1 @MOLECULE FDBF04734 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4290 -1.8020 -2.3680 C.3 1 UNK 0.0817 2 O 2.5570 -3.2410 -2.2240 O.3 1 UNK -0.4677 3 C1 2.5090 -3.9720 -3.3490 C.2 1 UNK 0.3105 4 O1 2.3660 -3.4270 -4.4180 O.2 1 UNK -0.2505 5 C2 2.6350 -5.4720 -3.2790 C.3 1 UNK 0.0621 6 C3 2.5730 -6.2480 -4.5960 C.3 1 UNK -0.0212 7 C4 1.3950 -6.3010 -3.6210 C.3 1 UNK -0.0337 8 C5 2.3890 -5.4420 -5.8830 C.3 1 UNK -0.0590 9 C6 3.4440 -7.5000 -4.7200 C.3 1 UNK -0.0590 10 H 2.4833 -1.3409 -1.4040 H 1 UNK 0.0661 11 H1 1.4876 -1.5712 -2.8213 H 1 UNK 0.0661 12 H2 3.2218 -1.4334 -2.9849 H 1 UNK 0.0661 13 H3 3.3161 -5.4330 -2.4547 H 1 UNK 0.0419 14 H4 1.1875 -7.2011 -3.0810 H 1 UNK 0.0279 15 H5 0.3462 -6.1006 -3.6898 H 1 UNK 0.0279 16 H6 2.3632 -6.1078 -6.7202 H 1 UNK 0.0235 17 H7 3.2047 -4.7588 -5.9957 H 1 UNK 0.0235 18 H8 1.4704 -4.8956 -5.8334 H 1 UNK 0.0235 19 H9 3.3020 -7.9391 -5.6854 H 1 UNK 0.0235 20 H10 3.1663 -8.2040 -3.9636 H 1 UNK 0.0235 21 H11 4.4727 -7.2324 -4.5977 H 1 UNK 0.0235 @BOND 1 8 6 1 2 9 6 1 3 6 7 1 4 6 5 1 5 4 3 2 6 7 5 1 7 3 5 1 8 3 2 1 9 1 2 1 10 1 10 1 11 1 11 1 12 1 12 1 13 5 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 FDBF04735 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6350 -5.4720 -3.2790 C.3 1 UNK -0.0405 2 C1 2.5730 -6.2480 -4.5960 C.3 1 UNK -0.0280 3 C2 1.3950 -6.3010 -3.6210 C.3 1 UNK -0.0148 4 C3 2.3890 -5.4420 -5.8830 C.3 1 UNK -0.0593 5 C4 3.4440 -7.5000 -4.7200 C.3 1 UNK -0.0593 6 C5 0.1420 -5.5550 -4.0020 C.2 1 UNK -0.0507 7 C6 -0.9920 -6.2040 -4.1400 C.2 1 UNK 0.1029 8 Cl -1.0470 -7.9200 -3.8830 Cl 1 UNK -0.0708 9 Cl1 -2.4350 -5.3440 -4.5790 Cl 1 UNK -0.0708 10 H 2.5824 -4.4033 -3.2847 H 1 UNK 0.0276 11 H1 3.3160 -5.4340 -2.4545 H 1 UNK 0.0276 12 H2 0.8489 -7.0823 -3.1349 H 1 UNK 0.0349 13 H3 2.3632 -6.1078 -6.7202 H 1 UNK 0.0235 14 H4 3.2047 -4.7588 -5.9957 H 1 UNK 0.0235 15 H5 1.4704 -4.8956 -5.8334 H 1 UNK 0.0235 16 H6 3.3020 -7.9391 -5.6854 H 1 UNK 0.0235 17 H7 3.1663 -8.2040 -3.9636 H 1 UNK 0.0235 18 H8 4.4727 -7.2324 -4.5977 H 1 UNK 0.0235 19 H9 0.1748 -4.5348 -4.1544 H 1 UNK 0.0598 @BOND 1 4 2 1 2 5 2 1 3 2 3 1 4 2 1 1 5 9 7 1 6 7 6 2 7 7 8 1 8 6 3 1 9 3 1 1 10 1 10 1 11 1 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 6 19 1 @MOLECULE FDBF04736 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4290 -1.8020 -2.3680 C.3 1 UNK 0.0817 2 O 2.5570 -3.2410 -2.2240 O.3 1 UNK -0.4677 3 C1 2.5090 -3.9720 -3.3490 C.2 1 UNK 0.3111 4 O1 2.3660 -3.4270 -4.4180 O.2 1 UNK -0.2505 5 C2 2.6350 -5.4720 -3.2790 C.3 1 UNK 0.0689 6 C3 2.5730 -6.2480 -4.5960 C.3 1 UNK -0.0143 7 C4 1.3950 -6.3010 -3.6210 C.3 1 UNK -0.0011 8 C5 2.3890 -5.4420 -5.8830 C.3 1 UNK -0.0585 9 C6 3.4440 -7.5000 -4.7200 C.3 1 UNK -0.0585 10 C7 0.1420 -5.5550 -4.0020 C.2 1 UNK -0.0499 11 C8 -0.9920 -6.2040 -4.1400 C.2 1 UNK 0.1029 12 Cl -1.0470 -7.9200 -3.8830 Cl 1 UNK -0.0708 13 Cl1 -2.4350 -5.3440 -4.5790 Cl 1 UNK -0.0708 14 H 2.4833 -1.3409 -1.4040 H 1 UNK 0.0661 15 H1 1.4876 -1.5712 -2.8213 H 1 UNK 0.0661 16 H2 3.2218 -1.4334 -2.9849 H 1 UNK 0.0661 17 H3 3.3161 -5.4330 -2.4547 H 1 UNK 0.0425 18 H4 0.8489 -7.0823 -3.1349 H 1 UNK 0.0357 19 H5 2.3632 -6.1078 -6.7202 H 1 UNK 0.0235 20 H6 3.2047 -4.7588 -5.9957 H 1 UNK 0.0235 21 H7 1.4704 -4.8956 -5.8334 H 1 UNK 0.0235 22 H8 3.3020 -7.9391 -5.6854 H 1 UNK 0.0235 23 H9 3.1663 -8.2040 -3.9636 H 1 UNK 0.0235 24 H10 4.4727 -7.2324 -4.5977 H 1 UNK 0.0235 25 H11 0.1748 -4.5348 -4.1544 H 1 UNK 0.0598 @BOND 1 8 6 1 2 9 6 1 3 6 7 1 4 6 5 1 5 13 11 1 6 4 3 2 7 11 10 2 8 11 12 1 9 10 7 1 10 7 5 1 11 3 5 1 12 3 2 1 13 1 2 1 14 1 14 1 15 1 15 1 16 1 16 1 17 5 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 @MOLECULE FDBF04737 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3270 -3.4810 3.6870 C.3 1 UNK 0.1180 2 Cl -0.2790 -3.6970 4.4790 Cl 1 UNK -0.0951 3 O 1.3580 -2.2230 3.0100 O.3 1 UNK -0.3795 4 H 2.0972 -3.5058 4.4294 H 1 UNK 0.0728 5 H1 1.4863 -4.2699 2.9819 H 1 UNK 0.0728 6 H2 1.2135 -1.5081 3.6494 H 1 UNK 0.2110 @BOND 1 3 1 1 2 1 2 1 3 1 4 1 4 1 5 1 5 3 6 1 @MOLECULE FDBF04738 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3270 -3.4810 3.6870 C.3 1 UNK 0.0693 2 Cl -0.2790 -3.6970 4.4790 Cl 1 UNK -0.1211 3 C1 2.4270 -3.5160 4.7500 C.3 1 UNK 0.2038 4 Cl1 2.1590 -2.1860 5.9380 Cl 1 UNK -0.0821 5 Cl2 2.3880 -5.1030 5.6040 Cl 1 UNK -0.0821 6 Cl3 4.0330 -3.2990 3.9580 Cl 1 UNK -0.0821 7 H 1.3509 -2.5393 3.1795 H 1 UNK 0.0471 8 H1 1.4865 -4.2697 2.9817 H 1 UNK 0.0471 @BOND 1 1 2 1 2 1 3 1 3 6 3 1 4 3 5 1 5 3 4 1 6 1 7 1 7 1 8 1 @MOLECULE FDBF04739 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 P 0.9060 -2.0420 1.4760 P.3 1 UNK 0.0744 2 S -0.6920 -2.9570 1.1870 S.3 1 UNK -0.1255 3 C 1.3270 -3.4810 3.6870 C.3 1 UNK 0.1263 4 Cl -0.2790 -3.6970 4.4790 Cl 1 UNK -0.0944 5 O 1.3580 -2.2230 3.0100 O.3 1 UNK -0.3349 6 H 0.7237 -0.7011 1.2053 H 1 UNK 0.0988 7 H1 -0.5124 -4.2784 1.4538 H 1 UNK 0.1085 8 H2 2.0972 -3.5058 4.4294 H 1 UNK 0.0734 9 H3 1.4863 -4.2699 2.9819 H 1 UNK 0.0734 @BOND 1 2 1 1 2 1 5 1 3 5 3 1 4 3 4 1 5 1 6 1 6 2 7 1 7 3 8 1 8 3 9 1 @MOLECULE FDBF04740 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3270 -3.4810 3.6870 C.3 1 UNK 0.1751 2 Cl -0.2790 -3.6970 4.4790 Cl 1 UNK -0.0868 3 C1 2.4270 -3.5160 4.7500 C.3 1 UNK 0.2296 4 Cl1 2.1590 -2.1860 5.9380 Cl 1 UNK -0.0792 5 Cl2 2.3880 -5.1030 5.6040 Cl 1 UNK -0.0792 6 Cl3 4.0330 -3.2990 3.9580 Cl 1 UNK -0.0792 7 O 1.3580 -2.2230 3.0100 O.3 1 UNK -0.3726 8 H 1.4871 -4.2694 2.9816 H 1 UNK 0.0808 9 H1 1.2129 -1.5081 3.6493 H 1 UNK 0.2115 @BOND 1 7 1 1 2 1 2 1 3 1 3 1 4 6 3 1 5 3 5 1 6 3 4 1 7 1 8 1 8 7 9 1 @MOLECULE FDBF04741 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 P 0.9060 -2.0420 1.4760 P.3 1 UNK 0.0750 2 S -0.6920 -2.9570 1.1870 S.3 1 UNK -0.1254 3 C 1.3270 -3.4810 3.6870 C.3 1 UNK 0.1829 4 Cl -0.2790 -3.6970 4.4790 Cl 1 UNK -0.0862 5 C1 2.4270 -3.5160 4.7500 C.3 1 UNK 0.2301 6 Cl1 2.1590 -2.1860 5.9380 Cl 1 UNK -0.0792 7 Cl2 2.3880 -5.1030 5.6040 Cl 1 UNK -0.0792 8 Cl3 4.0330 -3.2990 3.9580 Cl 1 UNK -0.0792 9 O 1.3580 -2.2230 3.0100 O.3 1 UNK -0.3275 10 H 0.7237 -0.7011 1.2053 H 1 UNK 0.0988 11 H1 -0.5124 -4.2784 1.4538 H 1 UNK 0.1085 12 H2 1.4871 -4.2694 2.9816 H 1 UNK 0.0814 @BOND 1 2 1 1 2 1 9 1 3 9 3 1 4 3 4 1 5 3 5 1 6 8 5 1 7 5 7 1 8 5 6 1 9 1 10 1 10 2 11 1 11 3 12 1 @MOLECULE FDBF04742 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7460 -1.8880 -1.2800 C.3 1 UNK 0.1337 2 N 1.4470 -2.2490 -2.5140 N.4 1 UNK -0.1793 3 C1 2.7950 -2.4340 -2.6350 C.3 1 UNK 0.1798 4 C2 3.0840 -2.7600 -3.9080 C.3 1 UNK 0.1035 5 C3 1.8640 -2.7740 -4.6340 C.3 1 UNK 0.1338 6 C4 0.8580 -2.4500 -3.7290 C.3 1 UNK 0.1831 7 Br 4.8040 -3.1240 -4.6050 Br 1 UNK -0.0427 8 C5 1.7000 -3.0650 -6.0260 C.1 1 UNK 0.1064 9 N1 1.5710 -3.2960 -7.1310 N.1 1 UNK -0.1906 10 H -0.3030 -1.8096 -1.4756 H 1 UNK 0.0986 11 H1 1.1134 -0.9487 -0.9228 H 1 UNK 0.0986 12 H2 0.9154 -2.6420 -0.5399 H 1 UNK 0.0986 13 H3 3.4825 -2.3388 -1.8713 H 1 UNK 0.1381 14 H4 -0.1498 -2.3753 -3.9382 H 1 UNK 0.1383 @BOND 1 9 8 3 2 8 5 1 3 5 4 1 4 5 6 1 5 7 4 1 6 4 3 1 7 6 2 1 8 3 2 1 9 2 1 1 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 6 14 1 @MOLECULE FDBF04743 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.4470 -2.2490 -2.5140 N.2 1 UNK -0.2381 2 C 2.7950 -2.4340 -2.6350 C.2 1 UNK 0.1801 3 C1 3.0840 -2.7600 -3.9080 C.2 1 UNK 0.1004 4 C2 1.8640 -2.7740 -4.6340 C.2 1 UNK 0.1168 5 C3 0.8580 -2.4500 -3.7290 C.3 1 UNK 0.1986 6 Br 4.8040 -3.1240 -4.6050 Br 1 UNK -0.0430 7 C4 1.7000 -3.0650 -6.0260 C.1 1 UNK 0.1028 8 N1 1.5710 -3.2960 -7.1310 N.1 1 UNK -0.1909 9 C5 -0.5830 -2.3410 -4.0290 C.3 1 UNK 0.0625 10 C6 -1.0130 -1.6630 -5.1720 C.2 1 UNK -0.0729 11 C7 -2.3600 -1.5700 -5.4500 C.2 1 UNK -0.0659 12 C8 -3.2880 -2.1370 -4.5910 C.3 1 UNK 0.0702 13 C9 -2.8690 -2.8060 -3.4530 C.2 1 UNK -0.0659 14 C10 -1.5240 -2.9110 -3.1670 C.2 1 UNK -0.0729 15 Cl -4.9830 -2.0090 -4.9440 Cl 1 UNK -0.1129 16 H 0.9757 -2.0091 -1.6836 H 1 UNK 0.4457 17 H1 3.4825 -2.3388 -1.8713 H 1 UNK 0.1383 18 H2 -0.1882 -2.3809 -3.9425 H 1 UNK 0.1134 19 H3 0.2302 -2.9728 -4.3194 H 1 UNK 0.0455 20 H4 -0.3233 -1.2323 -5.8075 H 1 UNK 0.0578 21 H5 -2.6779 -1.0773 -6.2992 H 1 UNK 0.0587 22 H6 -2.2817 -2.0952 -4.2296 H 1 UNK 0.0552 23 H7 -3.5648 -3.2269 -2.8176 H 1 UNK 0.0587 24 H8 -1.2130 -3.4093 -2.3185 H 1 UNK 0.0578 @BOND 1 8 7 3 2 7 4 1 3 11 10 2 4 11 12 1 5 10 9 1 6 15 12 1 7 4 3 2 8 4 5 1 9 6 3 1 10 12 13 1 11 9 5 1 12 9 14 1 13 3 2 1 14 5 1 1 15 13 14 2 16 2 1 2 17 1 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 13 23 1 25 14 24 1 @MOLECULE FDBF04744 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7460 -1.8880 -1.2800 C.3 1 UNK 0.0364 2 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0416 3 C2 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0445 4 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.3832 5 H 1.2580 -2.1520 -2.1817 H 1 UNK 0.0523 6 H1 -0.2426 -2.2969 -1.2984 H 1 UNK 0.0523 7 H2 1.2788 -2.2807 -0.4393 H 1 UNK 0.0523 8 H3 -0.5198 1.8712 0.8903 H 1 UNK 0.0252 9 H4 -0.5367 1.8801 -0.8569 H 1 UNK 0.0252 10 H5 0.9848 1.8965 0.0022 H 1 UNK 0.0252 11 H6 0.5197 -0.3582 0.8689 H 1 UNK 0.0557 12 H7 -1.0017 -0.3746 0.0099 H 1 UNK 0.0557 @BOND 1 1 4 1 2 4 3 1 3 3 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 @MOLECULE FDBF04745 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7460 -1.8880 -1.2800 C.3 1 UNK 0.2468 2 N 1.4470 -2.2490 -2.5140 N.4 1 UNK -0.1517 3 C1 2.7950 -2.4340 -2.6350 C.3 1 UNK 0.1819 4 C2 3.0840 -2.7600 -3.9080 C.3 1 UNK 0.1036 5 C3 1.8640 -2.7740 -4.6340 C.3 1 UNK 0.1339 6 C4 0.8580 -2.4500 -3.7290 C.3 1 UNK 0.1852 7 Br 4.8040 -3.1240 -4.6050 Br 1 UNK -0.0427 8 C5 1.7000 -3.0650 -6.0260 C.1 1 UNK 0.1064 9 N1 1.5710 -3.2960 -7.1310 N.1 1 UNK -0.1906 10 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.3387 11 H 1.2786 -2.2808 -0.4392 H 1 UNK 0.1366 12 H1 -0.2426 -2.2970 -1.2985 H 1 UNK 0.1366 13 H2 3.4825 -2.3388 -1.8713 H 1 UNK 0.1382 14 H3 -0.1498 -2.3753 -3.9382 H 1 UNK 0.1384 15 H4 1.5672 -0.0943 -1.1572 H 1 UNK 0.2160 @BOND 1 9 8 3 2 8 5 1 3 5 4 1 4 5 6 1 5 7 4 1 6 4 3 1 7 6 2 1 8 3 2 1 9 2 1 1 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 6 14 1 15 10 15 1 @MOLECULE FDBF04747 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7460 -1.8880 -1.2800 C.3 1 UNK 0.1342 2 N 1.4470 -2.2490 -2.5140 N.4 1 UNK -0.1693 3 C1 2.7950 -2.4340 -2.6350 C.3 1 UNK 0.2972 4 C2 3.0840 -2.7600 -3.9080 C.3 1 UNK 0.1161 5 C3 1.8640 -2.7740 -4.6340 C.3 1 UNK 0.1345 6 C4 0.8580 -2.4500 -3.7290 C.3 1 UNK 0.1835 7 Br 4.8040 -3.1240 -4.6050 Br 1 UNK -0.0420 8 C5 1.7000 -3.0650 -6.0260 C.1 1 UNK 0.1064 9 N1 1.5710 -3.2960 -7.1310 N.1 1 UNK -0.1906 10 C6 3.7980 -2.3040 -1.5170 C.3 1 UNK 0.4789 11 F 3.9500 -3.5400 -0.8800 F 1 UNK -0.1610 12 F1 5.0290 -1.8940 -2.0410 F 1 UNK -0.1610 13 F2 3.3450 -1.3560 -0.5930 F 1 UNK -0.1610 14 H -0.3030 -1.8096 -1.4756 H 1 UNK 0.0986 15 H1 1.1134 -0.9487 -0.9228 H 1 UNK 0.0986 16 H2 0.9154 -2.6420 -0.5399 H 1 UNK 0.0986 17 H3 -0.1498 -2.3753 -3.9382 H 1 UNK 0.1383 @BOND 1 9 8 3 2 8 5 1 3 5 4 1 4 5 6 1 5 7 4 1 6 4 3 1 7 6 2 1 8 3 2 1 9 3 10 1 10 2 1 1 11 12 10 1 12 10 11 1 13 10 13 1 14 1 14 1 15 1 15 1 16 1 16 1 17 6 17 1 @MOLECULE FDBF04748 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7460 -1.8880 -1.2800 C.3 1 UNK 0.2473 2 N 1.4470 -2.2490 -2.5140 N.4 1 UNK -0.1417 3 C1 2.7950 -2.4340 -2.6350 C.3 1 UNK 0.2993 4 C2 3.0840 -2.7600 -3.9080 C.3 1 UNK 0.1162 5 C3 1.8640 -2.7740 -4.6340 C.3 1 UNK 0.1345 6 C4 0.8580 -2.4500 -3.7290 C.3 1 UNK 0.1857 7 Br 4.8040 -3.1240 -4.6050 Br 1 UNK -0.0420 8 C5 1.7000 -3.0650 -6.0260 C.1 1 UNK 0.1064 9 N1 1.5710 -3.2960 -7.1310 N.1 1 UNK -0.1906 10 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.3387 11 C6 3.7980 -2.3040 -1.5170 C.3 1 UNK 0.4790 12 F 3.9500 -3.5400 -0.8800 F 1 UNK -0.1610 13 F1 5.0290 -1.8940 -2.0410 F 1 UNK -0.1610 14 F2 3.3450 -1.3560 -0.5930 F 1 UNK -0.1610 15 H 1.2786 -2.2808 -0.4392 H 1 UNK 0.1366 16 H1 -0.2426 -2.2970 -1.2985 H 1 UNK 0.1366 17 H2 -0.1498 -2.3753 -3.9382 H 1 UNK 0.1384 18 H3 1.5672 -0.0943 -1.1572 H 1 UNK 0.2160 @BOND 1 9 8 3 2 8 5 1 3 5 4 1 4 5 6 1 5 7 4 1 6 4 3 1 7 6 2 1 8 3 2 1 9 3 11 1 10 2 1 1 11 13 11 1 12 11 12 1 13 11 14 1 14 1 10 1 15 1 15 1 16 1 16 1 17 6 17 1 18 10 18 1 @MOLECULE FDBF04749 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.4470 -2.2490 -2.5140 N.2 1 UNK -0.2414 2 C 2.7950 -2.4340 -2.6350 C.2 1 UNK 0.1799 3 C1 3.0840 -2.7600 -3.9080 C.2 1 UNK 0.1000 4 C2 1.8640 -2.7740 -4.6340 C.2 1 UNK 0.1128 5 C3 0.8580 -2.4500 -3.7290 C.3 1 UNK 0.1791 6 Br 4.8040 -3.1240 -4.6050 Br 1 UNK -0.0430 7 C4 1.7000 -3.0650 -6.0260 C.1 1 UNK 0.1024 8 N1 1.5710 -3.2960 -7.1310 N.1 1 UNK -0.1909 9 H 0.9757 -2.0091 -1.6836 H 1 UNK 0.4454 10 H1 3.4825 -2.3388 -1.8713 H 1 UNK 0.1383 11 H2 0.3569 -1.5586 -4.0438 H 1 UNK 0.1087 12 H3 0.1355 -3.2371 -3.6715 H 1 UNK 0.1087 @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 3 4 2 5 3 6 1 6 4 5 1 7 4 7 1 8 7 8 3 9 1 9 1 10 2 10 1 11 5 11 1 12 5 12 1 @MOLECULE FDBF04750 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3580 -2.2270 -2.5980 C.2 1 UNK 0.0919 2 C1 -0.9760 -1.0210 -3.0160 C.2 1 UNK 0.0386 3 Cl -1.7600 -0.2870 -4.3800 Cl 1 UNK -0.0889 4 O -0.6960 -2.8340 -1.5770 O.2 1 UNK -0.5134 5 H -2.1563 -2.7005 -3.0491 H 1 UNK 0.1029 6 H1 -0.2143 -0.5233 -2.5291 H 1 UNK 0.0776 7 H2 0.0288 -2.4041 -1.1674 H 1 UNK 0.2913 @BOND 1 3 2 1 2 2 1 2 3 1 4 1 4 1 5 1 5 2 6 1 6 4 7 1 @MOLECULE FDBF04751 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.2680 -4.0900 0.2980 O.3 1 UNK -0.5038 2 C 7.4730 -2.4630 0.1070 C.ar 1 UNK -0.0588 3 C1 7.7490 -3.6750 -0.5300 C.ar 1 UNK -0.0397 4 C2 9.0190 -4.2120 -0.4690 C.ar 1 UNK 0.0837 5 C3 10.0190 -3.5550 0.2360 C.ar 1 UNK 0.1533 6 C4 9.7480 -2.3520 0.8750 C.ar 1 UNK 0.0837 7 C5 8.4830 -1.8050 0.8140 C.ar 1 UNK -0.0397 8 Cl 11.0040 -1.5350 1.7530 Cl 1 UNK -0.0797 9 Cl1 9.3640 -5.7140 -1.2670 Cl 1 UNK -0.0797 10 H 11.4520 -4.9015 -0.1327 H 1 UNK 0.2923 11 H1 6.5265 -2.0548 0.0557 H 1 UNK 0.0618 12 H2 7.0039 -4.1686 -1.0459 H 1 UNK 0.0633 13 H3 8.2829 -0.9113 1.2897 H 1 UNK 0.0633 @BOND 1 9 4 1 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 2 7 ar 6 5 1 1 7 5 6 ar 8 7 6 ar 9 6 8 1 10 1 10 1 11 2 11 1 12 3 12 1 13 7 13 1 @MOLECULE FDBF04752 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.5470 -4.9380 1.3210 C.2 1 UNK 0.2577 2 N 10.6120 -5.2160 2.2140 N.am 1 UNK -0.1873 3 C1 10.8400 -6.0400 3.2200 C.2 1 UNK 0.0201 4 C2 12.0750 -6.6350 3.3830 C.2 1 UNK -0.0480 5 C3 13.0850 -6.3640 2.4700 C.2 1 UNK -0.0565 6 C4 12.8140 -5.5010 1.4220 C.3 1 UNK 0.1303 7 Cl 14.0400 -5.1270 0.2510 Cl 1 UNK -0.1073 8 O 11.2680 -4.0900 0.2980 O.2 1 UNK -0.2717 9 H 10.0848 -6.2421 3.8937 H 1 UNK 0.0802 10 H1 12.2455 -7.2743 4.1750 H 1 UNK 0.0628 11 H2 14.0168 -6.7961 2.5702 H 1 UNK 0.0592 12 H3 13.5393 -5.2749 0.6685 H 1 UNK 0.0606 @BOND 1 7 6 1 2 8 1 2 3 1 6 1 4 1 2 1 5 6 5 1 6 2 3 2 7 5 4 2 8 3 4 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF04753 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.3230 -7.5690 4.5390 C.3 1 UNK 0.4184 2 F 12.7950 -6.8380 5.6360 F 1 UNK -0.1659 3 F1 11.1300 -8.2110 4.8850 F 1 UNK -0.1659 4 F2 13.2770 -8.5240 4.1710 F 1 UNK -0.1659 5 C1 11.5470 -4.9380 1.3210 C.2 1 UNK 0.2578 6 N 10.6120 -5.2160 2.2140 N.am 1 UNK -0.1868 7 C2 10.8400 -6.0400 3.2200 C.2 1 UNK 0.0317 8 C3 12.0750 -6.6350 3.3830 C.2 1 UNK 0.0685 9 C4 13.0850 -6.3640 2.4700 C.2 1 UNK -0.0448 10 C5 12.8140 -5.5010 1.4220 C.3 1 UNK 0.1308 11 Cl 14.0400 -5.1270 0.2510 Cl 1 UNK -0.1073 12 O 11.2680 -4.0900 0.2980 O.2 1 UNK -0.2717 13 H 10.0848 -6.2421 3.8937 H 1 UNK 0.0808 14 H1 14.0168 -6.7961 2.5702 H 1 UNK 0.0597 15 H2 13.5393 -5.2749 0.6685 H 1 UNK 0.0606 @BOND 1 11 10 1 2 12 5 2 3 5 10 1 4 5 6 1 5 10 9 1 6 6 7 2 7 9 8 2 8 7 8 1 9 8 1 1 10 4 1 1 11 1 3 1 12 1 2 1 13 7 13 1 14 9 14 1 15 10 15 1 @MOLECULE FDBF04754 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.4030 -2.8200 -0.2710 S.3 1 UNK -0.1623 2 C 3.8490 -1.8150 -0.7090 C.3 1 UNK 0.0655 3 Cl 3.6910 -0.1790 0.0320 Cl 1 UNK -0.1141 4 H 2.5224 -4.0540 -0.8301 H 1 UNK 0.1028 5 H1 3.9084 -1.7203 -1.7731 H 1 UNK 0.0540 6 H2 4.7361 -2.2881 -0.3429 H 1 UNK 0.0540 @BOND 1 2 1 1 2 2 3 1 3 1 4 1 4 2 5 1 5 2 6 1 @MOLECULE FDBF04755 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0220 1.7990 0.0120 C.3 1 UNK 0.3420 2 Cl 0.0020 -0.0040 0.0020 Cl 1 UNK -0.0541 3 Cl1 1.6690 2.4230 -0.0010 Cl 1 UNK -0.0541 4 Cl2 -0.8940 2.3960 -1.4490 Cl 1 UNK -0.0541 5 N -0.7080 2.2710 1.2170 N.pl3 1 UNK 0.0750 6 O -1.1530 1.4690 2.0190 O.2 1 UNK -0.1274 7 O1 -0.8340 3.4660 1.4180 O.2 1 UNK -0.1274 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 2 @MOLECULE FDBF04756 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0180 -1.1780 -0.0040 C.1 1 UNK -0.1194 2 C1 0.0020 -0.0040 0.0020 C.1 1 UNK -0.1089 3 C2 -0.0180 1.4680 0.0100 C.3 1 UNK -0.0028 4 H 0.0315 -2.1719 -0.0091 H 1 UNK 0.1228 5 H1 0.7572 1.8317 0.6516 H 1 UNK 0.0361 6 H2 -0.9667 1.8099 0.3677 H 1 UNK 0.0361 7 H3 0.1410 1.8323 -0.9834 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 FDBF04757 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4680 0.0100 C.3 1 UNK -0.0363 2 C1 1.3960 1.9890 -0.0010 C.2 1 UNK -0.0055 3 C2 2.2060 2.1660 1.1990 C.2 1 UNK 0.1629 4 C3 3.5540 2.7020 0.7650 C.3 1 UNK 0.0512 5 C4 3.4340 2.8220 -0.7650 C.3 1 UNK 0.1312 6 C5 2.0430 2.3460 -1.1010 C.2 1 UNK -0.0261 7 O 1.8650 1.9200 2.3380 O.2 1 UNK -0.2923 8 C6 1.4690 2.2840 -2.4930 C.3 1 UNK -0.0397 9 O1 3.6050 4.2040 -1.1770 O.3 1 UNK -0.4586 10 C7 4.8420 4.5850 -1.5310 C.2 1 UNK 0.2948 11 O2 5.7520 3.7910 -1.4980 O.2 1 UNK -0.2546 12 H -0.3924 1.4312 -0.9917 H 1 UNK 0.0279 13 H1 -0.6330 2.1178 0.5969 H 1 UNK 0.0279 14 H2 -0.0327 0.4851 0.4326 H 1 UNK 0.0279 15 H3 3.7434 3.6576 1.2075 H 1 UNK 0.0385 16 H4 4.3637 2.0705 1.0656 H 1 UNK 0.0385 17 H5 4.1832 2.2466 -1.2675 H 1 UNK 0.0786 18 H6 2.1988 2.6288 -3.1954 H 1 UNK 0.0276 19 H7 0.5995 2.9051 -2.5482 H 1 UNK 0.0276 20 H8 1.2011 1.2741 -2.7237 H 1 UNK 0.0276 21 H9 5.0161 5.5568 -1.8316 H 1 UNK 0.1512 @BOND 1 8 6 1 2 10 11 2 3 10 9 1 4 9 5 1 5 6 5 1 6 6 2 2 7 5 4 1 8 2 1 1 9 2 3 1 10 4 3 1 11 3 7 2 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 8 18 1 19 8 19 1 20 8 20 1 21 10 21 1 @MOLECULE FDBF04758 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3960 1.9890 -0.0010 C.2 1 UNK -0.0166 2 C1 2.2060 2.1660 1.1990 C.2 1 UNK 0.1600 3 C2 3.5540 2.7020 0.7650 C.3 1 UNK 0.0509 4 C3 3.4340 2.8220 -0.7650 C.3 1 UNK 0.1312 5 C4 2.0430 2.3460 -1.1010 C.2 1 UNK -0.0290 6 O 1.8650 1.9200 2.3380 O.2 1 UNK -0.2925 7 C5 1.4690 2.2840 -2.4930 C.3 1 UNK -0.0399 8 O1 3.6050 4.2040 -1.1770 O.3 1 UNK -0.4562 9 C6 4.8420 4.5850 -1.5310 C.2 1 UNK 0.3113 10 O2 5.7520 3.7910 -1.4980 O.2 1 UNK -0.2505 11 C7 5.0960 6.0050 -1.9700 C.3 1 UNK 0.0621 12 C8 6.5270 6.3770 -2.3630 C.3 1 UNK -0.0212 13 C9 5.4480 6.2370 -3.4400 C.3 1 UNK -0.0337 14 C10 7.0080 7.7900 -2.0240 C.3 1 UNK -0.0590 15 C11 7.5900 5.2800 -2.2820 C.3 1 UNK -0.0590 16 H 0.4295 1.6271 0.0058 H 1 UNK 0.0653 17 H1 3.7434 3.6576 1.2075 H 1 UNK 0.0384 18 H2 4.3637 2.0705 1.0656 H 1 UNK 0.0384 19 H3 4.1832 2.2466 -1.2675 H 1 UNK 0.0786 20 H4 2.1988 2.6288 -3.1954 H 1 UNK 0.0276 21 H5 0.5995 2.9051 -2.5482 H 1 UNK 0.0276 22 H6 1.2011 1.2741 -2.7237 H 1 UNK 0.0276 23 H7 4.3688 6.4038 -1.2939 H 1 UNK 0.0419 24 H8 5.4751 5.4116 -4.1204 H 1 UNK 0.0279 25 H9 5.0698 6.8662 -4.2184 H 1 UNK 0.0279 26 H10 8.0188 7.9113 -2.3533 H 1 UNK 0.0235 27 H11 6.9573 7.9397 -0.9657 H 1 UNK 0.0235 28 H12 6.3842 8.5067 -2.5159 H 1 UNK 0.0235 29 H13 8.5366 5.6777 -2.5831 H 1 UNK 0.0235 30 H14 7.3197 4.4728 -2.9303 H 1 UNK 0.0235 31 H15 7.6573 4.9221 -1.2759 H 1 UNK 0.0235 @BOND 1 13 12 1 2 13 11 1 3 7 5 1 4 12 15 1 5 12 14 1 6 12 11 1 7 11 9 1 8 9 10 2 9 9 8 1 10 8 4 1 11 5 4 1 12 5 1 2 13 4 3 1 14 1 2 1 15 3 2 1 16 2 6 2 17 1 16 1 18 3 17 1 19 3 18 1 20 4 19 1 21 7 20 1 22 7 21 1 23 7 22 1 24 11 23 1 25 13 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 FDBF04759 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4680 0.0100 C.3 1 UNK -0.0363 2 C1 1.3960 1.9890 -0.0010 C.2 1 UNK -0.0055 3 C2 2.2060 2.1660 1.1990 C.2 1 UNK 0.1629 4 C3 3.5540 2.7020 0.7650 C.3 1 UNK 0.0512 5 C4 3.4340 2.8220 -0.7650 C.3 1 UNK 0.1315 6 C5 2.0430 2.3460 -1.1010 C.2 1 UNK -0.0261 7 O 1.8650 1.9200 2.3380 O.2 1 UNK -0.2923 8 C6 1.4690 2.2840 -2.4930 C.3 1 UNK -0.0397 9 O1 3.6050 4.2040 -1.1770 O.3 1 UNK -0.4562 10 C7 4.8420 4.5850 -1.5310 C.2 1 UNK 0.3113 11 O2 5.7520 3.7910 -1.4980 O.2 1 UNK -0.2505 12 C8 5.0960 6.0050 -1.9700 C.3 1 UNK 0.0621 13 C9 6.5270 6.3770 -2.3630 C.3 1 UNK -0.0212 14 C10 5.4480 6.2370 -3.4400 C.3 1 UNK -0.0337 15 C11 7.0080 7.7900 -2.0240 C.3 1 UNK -0.0590 16 C12 7.5900 5.2800 -2.2820 C.3 1 UNK -0.0590 17 H -0.3924 1.4312 -0.9917 H 1 UNK 0.0279 18 H1 -0.6330 2.1178 0.5969 H 1 UNK 0.0279 19 H2 -0.0327 0.4851 0.4326 H 1 UNK 0.0279 20 H3 3.7434 3.6576 1.2075 H 1 UNK 0.0385 21 H4 4.3637 2.0705 1.0656 H 1 UNK 0.0385 22 H5 4.1832 2.2466 -1.2675 H 1 UNK 0.0786 23 H6 2.1988 2.6288 -3.1954 H 1 UNK 0.0276 24 H7 0.5995 2.9051 -2.5482 H 1 UNK 0.0276 25 H8 1.2011 1.2741 -2.7237 H 1 UNK 0.0276 26 H9 4.3688 6.4038 -1.2939 H 1 UNK 0.0419 27 H10 5.4751 5.4116 -4.1204 H 1 UNK 0.0279 28 H11 5.0698 6.8662 -4.2184 H 1 UNK 0.0279 29 H12 8.0188 7.9113 -2.3533 H 1 UNK 0.0235 30 H13 6.9573 7.9397 -0.9657 H 1 UNK 0.0235 31 H14 6.3842 8.5067 -2.5159 H 1 UNK 0.0235 32 H15 8.5366 5.6777 -2.5831 H 1 UNK 0.0235 33 H16 7.3197 4.4728 -2.9303 H 1 UNK 0.0235 34 H17 7.6573 4.9221 -1.2759 H 1 UNK 0.0235 @BOND 1 14 13 1 2 14 12 1 3 8 6 1 4 13 16 1 5 13 15 1 6 13 12 1 7 12 10 1 8 10 11 2 9 10 9 1 10 9 5 1 11 6 5 1 12 6 2 2 13 5 4 1 14 2 1 1 15 2 3 1 16 4 3 1 17 3 7 2 18 1 17 1 19 1 18 1 20 1 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 8 23 1 25 8 24 1 26 8 25 1 27 12 26 1 28 14 27 1 29 14 28 1 30 15 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 16 34 1 @MOLECULE FDBF04760 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3960 1.9890 -0.0010 C.2 1 UNK -0.0166 2 C1 2.2060 2.1660 1.1990 C.2 1 UNK 0.1600 3 C2 3.5540 2.7020 0.7650 C.3 1 UNK 0.0509 4 C3 3.4340 2.8220 -0.7650 C.3 1 UNK 0.1310 5 C4 2.0430 2.3460 -1.1010 C.2 1 UNK -0.0290 6 O 1.8650 1.9200 2.3380 O.2 1 UNK -0.2925 7 C5 1.4690 2.2840 -2.4930 C.3 1 UNK -0.0399 8 O1 3.6050 4.2040 -1.1770 O.3 1 UNK -0.4587 9 C6 4.8420 4.5850 -1.5310 C.2 1 UNK 0.2948 10 O2 5.7520 3.7910 -1.4980 O.2 1 UNK -0.2546 11 H 0.4295 1.6271 0.0058 H 1 UNK 0.0653 12 H1 4.3369 2.0235 1.0328 H 1 UNK 0.0384 13 H2 3.7961 3.6334 1.2327 H 1 UNK 0.0384 14 H3 4.1832 2.2466 -1.2675 H 1 UNK 0.0786 15 H4 0.4672 1.9106 -2.4494 H 1 UNK 0.0276 16 H5 2.0664 1.6330 -3.0965 H 1 UNK 0.0276 17 H6 1.4658 3.2645 -2.9215 H 1 UNK 0.0276 18 H7 5.0161 5.5568 -1.8316 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 5 2 3 2 3 1 4 2 6 2 5 3 4 1 6 4 5 1 7 4 8 1 8 5 7 1 9 8 9 1 10 9 10 2 11 1 11 1 12 3 12 1 13 3 13 1 14 4 14 1 15 7 15 1 16 7 16 1 17 7 17 1 18 9 18 1 @MOLECULE FDBF04761 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3150 -1.3030 6.2080 C.ar 1 UNK 0.0323 2 C1 -1.5060 -0.7250 5.7690 C.ar 1 UNK 0.0509 3 C2 -2.4200 -0.2510 6.6910 C.ar 1 UNK -0.0427 4 C3 -2.1500 -0.3410 8.0450 C.ar 1 UNK -0.0603 5 C4 -0.9680 -0.9080 8.4840 C.ar 1 UNK -0.0610 6 C5 -0.0490 -1.3900 7.5740 C.ar 1 UNK -0.0504 7 Cl -1.8460 -0.6120 4.0710 Cl 1 UNK -0.0828 8 O 1.3580 -2.2230 3.0100 O.2 1 UNK -0.4082 9 N 0.4190 -1.7310 3.9490 N.2 1 UNK -0.0757 10 C6 0.6680 -1.8180 5.2250 C.2 1 UNK 0.1870 11 C7 1.8900 -2.4110 5.6780 C.1 1 UNK 0.1231 12 N1 2.8590 -2.8820 6.0370 N.1 1 UNK -0.1892 13 H -3.3052 0.1707 6.3690 H 1 UNK 0.0632 14 H1 -2.8339 0.0166 8.7302 H 1 UNK 0.0618 15 H2 -0.7722 -0.9710 9.4953 H 1 UNK 0.0618 16 H3 0.8325 -1.8136 7.9036 H 1 UNK 0.0625 17 H4 1.1795 -2.1607 2.0923 H 1 UNK 0.3278 @BOND 1 8 9 1 2 9 10 2 3 7 2 1 4 10 11 1 5 10 1 1 6 11 12 3 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 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 8 17 1 @MOLECULE FDBF04762 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3580 -2.2230 3.0100 O.2 1 UNK -0.4087 2 N 0.4190 -1.7310 3.9490 N.2 1 UNK -0.0844 3 C 0.6680 -1.8180 5.2250 C.2 1 UNK 0.1426 4 C1 1.8900 -2.4110 5.6780 C.1 1 UNK 0.1144 5 N1 2.8590 -2.8820 6.0370 N.1 1 UNK -0.1898 6 H 1.1795 -2.1607 2.0923 H 1 UNK 0.3278 7 H1 -0.0159 -1.4593 5.9095 H 1 UNK 0.0981 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 3 5 1 6 1 6 3 7 1 @MOLECULE FDBF04763 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2600 -1.9830 -2.2450 C.2 1 UNK 0.2967 2 N 4.0680 -2.9140 -1.7790 N.am 1 UNK -0.0792 3 N1 5.2940 -2.3250 -1.4490 N.ar 1 UNK -0.0625 4 C1 5.2010 -0.9840 -1.7250 C.ar 1 UNK 0.3344 5 C2 3.9250 -0.7610 -2.2260 C.3 1 UNK 0.2202 6 Cl 3.2770 0.7660 -2.7370 Cl 1 UNK -0.0982 7 N2 6.2390 -0.1680 -1.4980 N.ar 1 UNK -0.1950 8 C3 7.3640 -0.6340 -1.0070 C.ar 1 UNK 0.0398 9 C4 7.4970 -1.9980 -0.7130 C.ar 1 UNK 0.0258 10 C5 6.4530 -2.8330 -0.9390 C.ar 1 UNK 0.2130 11 C6 6.5710 -4.3040 -0.6300 C.3 1 UNK 0.0234 12 O 1.9840 -2.1830 -2.6680 O.2 1 UNK -0.2682 13 H 3.8456 -3.8679 -1.6793 H 1 UNK 0.2262 14 H1 3.5254 0.1813 -2.5380 H 1 UNK 0.0694 15 H2 8.1544 0.0073 -0.8367 H 1 UNK 0.0833 16 H3 8.3819 -2.3635 -0.3279 H 1 UNK 0.0696 17 H4 5.6517 -4.7944 -0.8733 H 1 UNK 0.0337 18 H5 6.7799 -4.4341 0.4113 H 1 UNK 0.0337 19 H6 7.3652 -4.7274 -1.2087 H 1 UNK 0.0337 @BOND 1 6 5 1 2 12 1 2 3 1 5 1 4 1 2 am 5 5 4 1 6 2 3 1 7 4 7 ar 8 4 3 ar 9 7 8 ar 10 3 10 ar 11 8 9 ar 12 10 9 ar 13 10 11 1 14 2 13 1 15 5 14 1 16 8 15 1 17 9 16 1 18 11 17 1 19 11 18 1 20 11 19 1 @MOLECULE FDBF04765 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0890 -2.5940 -1.4990 C.2 1 UNK 0.2592 2 N -1.3200 -2.8840 -2.7690 N.am 1 UNK -0.1658 3 C1 -2.5430 -3.0900 -3.2210 C.2 1 UNK 0.1401 4 C2 -3.6360 -2.9980 -2.3770 C.2 1 UNK 0.0733 5 C3 -3.4350 -2.6890 -1.0390 C.2 1 UNK -0.0366 6 C4 -2.1390 -2.4840 -0.5950 C.3 1 UNK 0.1317 7 Cl -1.8300 -2.0960 1.0680 Cl 1 UNK -0.1073 8 Cl1 -5.2390 -3.2650 -2.9860 Cl 1 UNK -0.0809 9 Cl2 -2.7840 -3.4760 -4.8960 Cl 1 UNK -0.0632 10 O 0.1850 -2.3950 -1.0770 O.2 1 UNK -0.2717 11 H -4.2333 -2.6136 -0.3893 H 1 UNK 0.0607 12 H1 -1.9705 -2.1982 0.4223 H 1 UNK 0.0606 @BOND 1 9 3 1 2 3 2 2 3 3 4 1 4 8 4 1 5 2 1 1 6 4 5 2 7 1 10 2 8 1 6 1 9 5 6 1 10 6 7 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF04766 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3580 -2.2230 3.0100 O.3 1 UNK -0.5053 2 C 0.3500 -2.0570 3.9070 C.ar 1 UNK 0.1352 3 C1 0.2760 -0.8930 4.6610 C.ar 1 UNK 0.0837 4 C2 -0.7520 -0.7200 5.5690 C.ar 1 UNK -0.0215 5 C3 -1.7020 -1.7090 5.7380 C.ar 1 UNK 0.0426 6 C4 -1.6290 -2.8790 4.9900 C.ar 1 UNK -0.0399 7 C5 -0.6010 -3.0510 4.0730 C.ar 1 UNK -0.0173 8 Cl -2.9870 -1.4910 6.8850 Cl 1 UNK -0.0835 9 Cl1 1.4670 0.3520 4.4510 Cl 1 UNK -0.0797 10 H 1.4079 -3.0083 2.5013 H 1 UNK 0.2922 11 H1 -0.8100 0.1496 6.1217 H 1 UNK 0.0648 12 H2 -2.3379 -3.6183 5.1164 H 1 UNK 0.0633 13 H3 -0.5452 -3.9179 3.5158 H 1 UNK 0.0655 @BOND 1 1 2 1 2 2 7 ar 3 2 3 ar 4 7 6 ar 5 9 3 1 6 3 4 ar 7 6 5 ar 8 4 5 ar 9 5 8 1 10 1 10 1 11 4 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF04767 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3580 -2.2230 3.0100 O.3 1 UNK -0.4637 2 C 0.3500 -2.0570 3.9070 C.ar 1 UNK 0.1435 3 C1 0.2760 -0.8930 4.6610 C.ar 1 UNK 0.0842 4 C2 -0.7520 -0.7200 5.5690 C.ar 1 UNK -0.0215 5 C3 -1.7020 -1.7090 5.7380 C.ar 1 UNK 0.0426 6 C4 -1.6290 -2.8790 4.9900 C.ar 1 UNK -0.0398 7 C5 -0.6010 -3.0510 4.0730 C.ar 1 UNK -0.0168 8 Cl -2.9870 -1.4910 6.8850 Cl 1 UNK -0.0835 9 Cl1 1.4670 0.3520 4.4510 Cl 1 UNK -0.0797 10 P 0.9060 -2.0420 1.4760 P.3 1 UNK 0.1320 11 S -0.6920 -2.9570 1.1870 S.3 1 UNK -0.1131 12 H -0.8100 0.1496 6.1217 H 1 UNK 0.0648 13 H1 -2.3379 -3.6183 5.1164 H 1 UNK 0.0633 14 H2 -0.5452 -3.9179 3.5158 H 1 UNK 0.0655 15 H3 0.7237 -0.7011 1.2053 H 1 UNK 0.1128 16 H4 -0.5124 -4.2784 1.4538 H 1 UNK 0.1094 @BOND 1 11 10 1 2 10 1 1 3 1 2 1 4 2 7 ar 5 2 3 ar 6 7 6 ar 7 9 3 1 8 3 4 ar 9 6 5 ar 10 4 5 ar 11 5 8 1 12 4 12 1 13 6 13 1 14 7 14 1 15 10 15 1 16 11 16 1 @MOLECULE FDBF04768 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1560 -2.8310 2.3250 C.2 1 UNK 0.2415 2 O 0.0770 -4.0430 2.2960 O.2 1 UNK -0.2704 3 N 0.1170 -2.1810 3.5050 N.am 1 UNK -0.3253 4 C1 -0.8620 1.2210 -0.4040 C.3 1 UNK -0.0397 5 C2 -0.1930 -0.1210 -0.2520 C.ar 1 UNK -0.0495 6 C3 -0.3220 -0.8240 0.9280 C.ar 1 UNK -0.0467 7 C4 0.2940 -2.0690 1.0650 C.ar 1 UNK 0.0370 8 C5 1.0460 -2.5890 0.0100 C.ar 1 UNK -0.0467 9 C6 1.1710 -1.8730 -1.1620 C.ar 1 UNK -0.0495 10 C7 0.5530 -0.6420 -1.2940 C.ar 1 UNK -0.0559 11 C8 1.9820 -2.4330 -2.3020 C.3 1 UNK -0.0397 12 H 0.1810 -1.1989 3.5283 H 1 UNK 0.1453 13 H1 0.0245 -2.6883 4.3436 H 1 UNK 0.1453 14 H2 -0.6540 1.6151 -1.3768 H 1 UNK 0.0278 15 H3 -0.4877 1.8924 0.3403 H 1 UNK 0.0278 16 H4 -1.9192 1.1082 -0.2834 H 1 UNK 0.0278 17 H5 -0.8724 -0.4305 1.7072 H 1 UNK 0.0628 18 H6 1.5073 -3.5071 0.1069 H 1 UNK 0.0628 19 H7 0.6490 -0.1104 -2.1733 H 1 UNK 0.0623 20 H8 1.9670 -1.7455 -3.1218 H 1 UNK 0.0278 21 H9 1.5632 -3.3674 -2.6124 H 1 UNK 0.0278 22 H10 2.9916 -2.5837 -1.9812 H 1 UNK 0.0278 @BOND 1 11 9 1 2 10 9 ar 3 10 5 ar 4 9 8 ar 5 4 5 1 6 5 6 ar 7 8 7 ar 8 6 7 ar 9 7 1 1 10 2 1 2 11 1 3 am 12 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 4 16 1 17 6 17 1 18 8 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF04769 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1560 -2.8310 2.3250 C.2 1 UNK 0.2003 2 O 0.0770 -4.0430 2.2960 O.2 1 UNK -0.2795 3 N 0.1170 -2.1810 3.5050 N.am 1 UNK -0.3131 4 C1 -0.1360 -2.9230 4.7420 C.3 1 UNK 0.0259 5 C2 0.9560 -3.9780 4.9370 C.3 1 UNK -0.0442 6 C3 -0.1280 -1.9560 5.9280 C.3 1 UNK -0.0442 7 C4 -1.5000 -3.6110 4.6540 C.3 1 UNK -0.0442 8 H 0.2530 -2.2991 1.4460 H 1 UNK 0.1251 9 H1 0.2586 -1.2072 3.5354 H 1 UNK 0.1489 10 H2 0.9507 -4.6543 4.1079 H 1 UNK 0.0250 11 H3 0.7708 -4.5202 5.8407 H 1 UNK 0.0250 12 H4 1.9098 -3.4969 4.9987 H 1 UNK 0.0250 13 H5 -0.8912 -1.2185 5.7920 H 1 UNK 0.0250 14 H6 0.8258 -1.4751 5.9897 H 1 UNK 0.0250 15 H7 -0.3131 -2.4983 6.8316 H 1 UNK 0.0250 16 H8 -1.5056 -4.2871 3.8247 H 1 UNK 0.0250 17 H9 -2.2633 -2.8736 4.5181 H 1 UNK 0.0250 18 H10 -1.6849 -4.1534 5.5576 H 1 UNK 0.0250 @BOND 1 2 1 2 2 1 3 am 3 3 4 1 4 7 4 1 5 4 5 1 6 4 6 1 7 1 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 FDBF04770 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1560 -2.8310 2.3250 C.2 1 UNK 0.2161 2 O 0.0770 -4.0430 2.2960 O.2 1 UNK -0.2780 3 N 0.1170 -2.1810 3.5050 N.am 1 UNK -0.2372 4 N1 0.3190 -0.7950 3.5480 N.am 1 UNK -0.2372 5 C1 -0.7220 0.0310 3.7750 C.2 1 UNK 0.2161 6 O1 -1.8360 -0.4270 3.9410 O.2 1 UNK -0.2780 7 H 0.2530 -2.2991 1.4460 H 1 UNK 0.1266 8 H1 -0.0534 -2.6798 4.3365 H 1 UNK 0.1725 9 H2 1.2210 -0.4245 3.4125 H 1 UNK 0.1725 10 H3 -0.5734 1.0517 3.8079 H 1 UNK 0.1266 @BOND 1 2 1 2 2 1 3 am 3 3 4 1 4 4 5 am 5 5 6 2 6 1 7 1 7 3 8 1 8 4 9 1 9 5 10 1 @MOLECULE FDBF04771 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5100 1.4910 3.8200 C.ar 1 UNK 0.0399 2 C1 -1.5580 2.3410 4.1740 C.ar 1 UNK -0.0317 3 C2 -1.3590 3.7070 4.2220 C.ar 1 UNK -0.0020 4 C3 -0.1160 4.2370 3.9100 C.ar 1 UNK 0.1239 5 C4 0.9310 3.3890 3.5510 C.ar 1 UNK -0.0189 6 C5 0.7410 2.0280 3.5050 C.ar 1 UNK -0.0459 7 O 0.1200 5.5730 3.9470 O.3 1 UNK -0.4917 8 C6 -1.0070 6.4500 3.9430 C.3 1 UNK 0.0899 9 C7 -1.9950 5.9730 5.0150 C.3 1 UNK -0.0145 10 C8 -2.5160 4.5930 4.6080 C.3 1 UNK -0.0209 11 C9 -2.9090 1.7660 4.5160 C.3 1 UNK -0.0386 12 N 0.3190 -0.7950 3.5480 N.am 1 UNK -0.3253 13 C10 -0.7220 0.0310 3.7750 C.2 1 UNK 0.2418 14 O1 -1.8360 -0.4270 3.9410 O.2 1 UNK -0.2704 15 H 1.8549 3.7856 3.3182 H 1 UNK 0.0654 16 H1 1.5196 1.4052 3.2387 H 1 UNK 0.0626 17 H2 -1.4779 6.4290 2.9824 H 1 UNK 0.0696 18 H3 -0.6941 7.4519 4.1509 H 1 UNK 0.0696 19 H4 -2.8112 6.6612 5.0867 H 1 UNK 0.0301 20 H5 -1.5085 5.9176 5.9664 H 1 UNK 0.0301 21 H6 -3.0411 4.1542 5.4306 H 1 UNK 0.0315 22 H7 -3.1776 4.6959 3.7733 H 1 UNK 0.0315 23 H8 -2.8765 0.7004 4.4249 H 1 UNK 0.0278 24 H9 -3.6441 2.1591 3.8452 H 1 UNK 0.0278 25 H10 -3.1652 2.0304 5.5206 H 1 UNK 0.0278 26 H11 1.2212 -0.4245 3.4135 H 1 UNK 0.1453 27 H12 0.1771 -1.7687 3.5167 H 1 UNK 0.1453 @BOND 1 6 5 ar 2 6 1 ar 3 12 13 am 4 5 4 ar 5 13 1 1 6 13 14 2 7 1 2 ar 8 4 7 1 9 4 3 ar 10 8 7 1 11 8 9 1 12 2 3 ar 13 2 11 1 14 3 10 1 15 10 9 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 26 11 25 1 27 12 26 1 28 12 27 1 @MOLECULE FDBF04772 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1560 -2.8310 2.3250 C.2 1 UNK 0.2602 2 O 0.0770 -4.0430 2.2960 O.2 1 UNK -0.2687 3 N 0.1170 -2.1810 3.5050 N.am 1 UNK -0.2306 4 C1 -0.8620 1.2210 -0.4040 C.3 1 UNK -0.0397 5 C2 -0.1930 -0.1210 -0.2520 C.ar 1 UNK -0.0495 6 C3 -0.3220 -0.8240 0.9280 C.ar 1 UNK -0.0466 7 C4 0.2940 -2.0690 1.0650 C.ar 1 UNK 0.0387 8 C5 1.0460 -2.5890 0.0100 C.ar 1 UNK -0.0466 9 C6 1.1710 -1.8730 -1.1620 C.ar 1 UNK -0.0495 10 C7 0.5530 -0.6420 -1.2940 C.ar 1 UNK -0.0559 11 C8 1.9820 -2.4330 -2.3020 C.3 1 UNK -0.0397 12 N1 0.3190 -0.7950 3.5480 N.am 1 UNK -0.2368 13 C9 -0.7220 0.0310 3.7750 C.2 1 UNK 0.2161 14 O1 -1.8360 -0.4270 3.9410 O.2 1 UNK -0.2780 15 H -0.0534 -2.6798 4.3365 H 1 UNK 0.1731 16 H1 -0.6540 1.6151 -1.3768 H 1 UNK 0.0278 17 H2 -0.4877 1.8924 0.3403 H 1 UNK 0.0278 18 H3 -1.9192 1.1082 -0.2834 H 1 UNK 0.0278 19 H4 -0.8724 -0.4305 1.7072 H 1 UNK 0.0628 20 H5 1.5073 -3.5071 0.1069 H 1 UNK 0.0628 21 H6 0.6490 -0.1104 -2.1733 H 1 UNK 0.0623 22 H7 1.9670 -1.7455 -3.1218 H 1 UNK 0.0278 23 H8 1.5632 -3.3674 -2.6124 H 1 UNK 0.0278 24 H9 2.9916 -2.5837 -1.9812 H 1 UNK 0.0278 25 H10 1.2210 -0.4245 3.4125 H 1 UNK 0.1725 26 H11 -0.5734 1.0517 3.8079 H 1 UNK 0.1266 @BOND 1 11 9 1 2 10 9 ar 3 10 5 ar 4 9 8 ar 5 4 5 1 6 5 6 ar 7 8 7 ar 8 6 7 ar 9 7 1 1 10 2 1 2 11 1 3 am 12 3 12 1 13 12 13 am 14 13 14 2 15 3 15 1 16 4 16 1 17 4 17 1 18 4 18 1 19 6 19 1 20 8 20 1 21 10 21 1 22 11 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 13 26 1 @MOLECULE FDBF04773 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1560 -2.8310 2.3250 C.2 1 UNK 0.2191 2 O 0.0770 -4.0430 2.2960 O.2 1 UNK -0.2778 3 N 0.1170 -2.1810 3.5050 N.am 1 UNK -0.2179 4 N1 0.3190 -0.7950 3.5480 N.am 1 UNK -0.2341 5 C1 -0.7220 0.0310 3.7750 C.2 1 UNK 0.2162 6 O1 -1.8360 -0.4270 3.9410 O.2 1 UNK -0.2780 7 C2 -0.1360 -2.9230 4.7420 C.3 1 UNK 0.0476 8 C3 0.9560 -3.9780 4.9370 C.3 1 UNK -0.0424 9 C4 -0.1280 -1.9560 5.9280 C.3 1 UNK -0.0424 10 C5 -1.5000 -3.6110 4.6540 C.3 1 UNK -0.0424 11 H 0.2530 -2.2991 1.4460 H 1 UNK 0.1269 12 H1 1.2210 -0.4245 3.4125 H 1 UNK 0.1728 13 H2 -0.5734 1.0517 3.8079 H 1 UNK 0.1267 14 H3 0.9507 -4.6543 4.1079 H 1 UNK 0.0251 15 H4 0.7708 -4.5202 5.8407 H 1 UNK 0.0251 16 H5 1.9098 -3.4969 4.9987 H 1 UNK 0.0251 17 H6 -0.8912 -1.2185 5.7920 H 1 UNK 0.0251 18 H7 0.8258 -1.4751 5.9897 H 1 UNK 0.0251 19 H8 -0.3131 -2.4983 6.8316 H 1 UNK 0.0251 20 H9 -1.5056 -4.2871 3.8247 H 1 UNK 0.0251 21 H10 -2.2633 -2.8736 4.5181 H 1 UNK 0.0251 22 H11 -1.6849 -4.1534 5.5576 H 1 UNK 0.0251 @BOND 1 2 1 2 2 1 3 am 3 3 4 1 4 3 7 1 5 4 5 am 6 5 6 2 7 10 7 1 8 7 8 1 9 7 9 1 10 1 11 1 11 4 12 1 12 5 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 19 10 20 1 20 10 21 1 21 10 22 1 @MOLECULE FDBF04774 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6620 0.3480 -8.2480 C.3 1 UNK -0.0468 2 C1 -0.3190 0.3950 -6.7820 C.2 1 UNK -0.0913 3 C2 -1.2690 0.5430 -5.8920 C.2 1 UNK -0.0913 4 C3 -2.7040 0.6680 -6.3350 C.3 1 UNK -0.0468 5 H 0.2336 0.2235 -8.8200 H 1 UNK 0.0272 6 H1 -1.1421 1.2613 -8.5314 H 1 UNK 0.0272 7 H2 -1.3211 -0.4741 -8.4339 H 1 UNK 0.0272 8 H3 0.6638 0.3107 -6.4788 H 1 UNK 0.0566 9 H4 -1.0346 0.5740 -4.8875 H 1 UNK 0.0566 10 H5 -2.7537 0.6143 -7.4025 H 1 UNK 0.0272 11 H6 -3.0982 1.6069 -6.0064 H 1 UNK 0.0272 12 H7 -3.2789 -0.1284 -5.9107 H 1 UNK 0.0272 @BOND 1 1 2 1 2 2 3 2 3 4 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 FDBF04775 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.5880 -1.6940 -3.1010 C.3 1 UNK -0.0405 2 C1 -9.4530 -2.4730 -4.0930 C.3 1 UNK -0.0281 3 C2 -9.4240 -2.8810 -2.6180 C.3 1 UNK -0.0165 4 C3 -10.7210 -1.7920 -4.6130 C.3 1 UNK -0.0593 5 C4 -8.7360 -3.3840 -5.0920 C.3 1 UNK -0.0593 6 C5 -10.6460 -2.5800 -1.7880 C.2 1 UNK -0.0707 7 C6 -11.3100 -3.5710 -1.1990 C.2 1 UNK 0.0299 8 C7 -12.5020 -3.2770 -0.3900 C.2 1 UNK 0.3343 9 O -12.8800 -2.1300 -0.2590 O.2 1 UNK -0.2453 10 O1 -13.1750 -4.2810 0.2060 O.3 1 UNK -0.4647 11 C8 -10.8420 -4.9940 -1.3620 C.3 1 UNK -0.0332 12 C9 -14.3420 -3.9180 0.9900 C.3 1 UNK 0.0820 13 H -8.8609 -0.6982 -2.8204 H 1 UNK 0.0276 14 H1 -7.5535 -1.4258 -3.0475 H 1 UNK 0.0276 15 H2 -9.2176 -3.7865 -2.0867 H 1 UNK 0.0348 16 H3 -10.6029 -1.5638 -5.6517 H 1 UNK 0.0235 17 H4 -10.8902 -0.8879 -4.0662 H 1 UNK 0.0235 18 H5 -11.5565 -2.4481 -4.4847 H 1 UNK 0.0235 19 H6 -8.8363 -2.9808 -6.0780 H 1 UNK 0.0235 20 H7 -9.1715 -4.3609 -5.0601 H 1 UNK 0.0235 21 H8 -7.6989 -3.4473 -4.8363 H 1 UNK 0.0235 22 H9 -10.9673 -1.6056 -1.6768 H 1 UNK 0.0580 23 H10 -9.9677 -5.0135 -1.9786 H 1 UNK 0.0280 24 H11 -11.6154 -5.5734 -1.8214 H 1 UNK 0.0280 25 H12 -10.6106 -5.4055 -0.4018 H 1 UNK 0.0280 26 H13 -14.7810 -4.8008 1.4058 H 1 UNK 0.0661 27 H14 -15.0553 -3.4270 0.3615 H 1 UNK 0.0661 28 H15 -14.0497 -3.2587 1.7805 H 1 UNK 0.0661 @BOND 1 5 2 1 2 4 2 1 3 2 1 1 4 2 3 1 5 1 3 1 6 3 6 1 7 6 7 2 8 11 7 1 9 7 8 1 10 8 9 2 11 8 10 1 12 10 12 1 13 1 13 1 14 1 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 6 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 FDBF04776 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -10.6460 -2.5800 -1.7880 C.2 1 UNK -0.0890 2 C1 -11.3100 -3.5710 -1.1990 C.2 1 UNK 0.0264 3 C2 -12.5020 -3.2770 -0.3900 C.2 1 UNK 0.3341 4 O -12.8800 -2.1300 -0.2590 O.2 1 UNK -0.2454 5 O1 -13.1750 -4.2810 0.2060 O.3 1 UNK -0.4647 6 C3 -10.8420 -4.9940 -1.3620 C.3 1 UNK -0.0335 7 C4 -14.3420 -3.9180 0.9900 C.3 1 UNK 0.0820 8 H -9.8092 -2.7855 -2.3560 H 1 UNK 0.0540 9 H1 -10.9677 -1.6057 -1.6769 H 1 UNK 0.0540 10 H2 -9.9677 -5.0135 -1.9786 H 1 UNK 0.0280 11 H3 -11.6154 -5.5734 -1.8214 H 1 UNK 0.0280 12 H4 -10.6106 -5.4055 -0.4018 H 1 UNK 0.0280 13 H5 -14.7810 -4.8008 1.4058 H 1 UNK 0.0661 14 H6 -15.0553 -3.4270 0.3615 H 1 UNK 0.0661 15 H7 -14.0497 -3.2587 1.7805 H 1 UNK 0.0661 @BOND 1 1 2 2 2 2 6 1 3 2 3 1 4 3 4 2 5 3 5 1 6 5 7 1 7 1 8 1 8 1 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 FDBF04777 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9870 -1.8650 -0.2140 C.3 1 UNK 0.0032 2 N 2.5480 -2.1350 -0.1440 N.am 1 UNK -0.2838 3 C1 1.8670 -1.7590 0.8960 C.2 1 UNK 0.4055 4 O 0.5410 -2.0070 0.9600 O.3 1 UNK -0.4078 5 O1 2.4840 -1.1190 1.9130 O.2 1 UNK -0.2260 6 C2 -0.0580 -2.5600 -0.1280 C.ar 1 UNK 0.1744 7 C3 0.0440 -3.9290 -0.3610 C.ar 1 UNK 0.1592 8 C4 -0.5740 -4.4880 -1.4680 C.ar 1 UNK -0.0165 9 C5 -1.2790 -3.6860 -2.3450 C.ar 1 UNK -0.0581 10 C6 -1.3760 -2.3250 -2.1170 C.ar 1 UNK -0.0581 11 C7 -0.7670 -1.7620 -1.0110 C.ar 1 UNK -0.0155 12 O2 0.7380 -4.7170 0.5030 O.3 1 UNK -0.5033 13 H 4.3765 -2.2437 -1.1358 H 1 UNK 0.0427 14 H1 4.4802 -2.3448 0.6055 H 1 UNK 0.0427 15 H2 4.1548 -0.8095 -0.1627 H 1 UNK 0.0427 16 H3 2.0979 -2.6012 -0.8851 H 1 UNK 0.1517 17 H4 -0.5077 -5.5038 -1.6376 H 1 UNK 0.0655 18 H5 -1.7342 -4.1032 -3.1719 H 1 UNK 0.0619 19 H6 -1.9039 -1.7290 -2.7736 H 1 UNK 0.0619 20 H7 -0.8406 -0.7464 -0.8430 H 1 UNK 0.0655 21 H8 0.8062 -5.6381 0.3455 H 1 UNK 0.2923 @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 12 1 8 1 2 1 9 2 3 am 10 6 4 1 11 3 4 1 12 3 5 2 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 12 21 1 @MOLECULE FDBF04778 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0580 -2.5600 -0.1280 C.ar 1 UNK -0.0200 2 C1 0.0440 -3.9290 -0.3610 C.ar 1 UNK 0.1201 3 C2 -0.5740 -4.4880 -1.4680 C.ar 1 UNK -0.0200 4 C3 -1.2790 -3.6860 -2.3450 C.ar 1 UNK -0.0583 5 C4 -1.3760 -2.3250 -2.1170 C.ar 1 UNK -0.0615 6 C5 -0.7670 -1.7620 -1.0110 C.ar 1 UNK -0.0583 7 O 0.7380 -4.7170 0.5030 O.3 1 UNK -0.4951 8 C6 0.6730 -6.1280 0.2890 C.3 1 UNK 0.0788 9 H 0.3933 -2.1410 0.7001 H 1 UNK 0.0654 10 H1 -0.5077 -5.5038 -1.6376 H 1 UNK 0.0654 11 H2 -1.7342 -4.1032 -3.1719 H 1 UNK 0.0619 12 H3 -1.9039 -1.7290 -2.7736 H 1 UNK 0.0618 13 H4 -0.8406 -0.7464 -0.8430 H 1 UNK 0.0619 14 H5 1.2580 -6.6287 1.0319 H 1 UNK 0.0660 15 H6 1.0566 -6.3594 -0.6827 H 1 UNK 0.0660 16 H7 -0.3443 -6.4526 0.3575 H 1 UNK 0.0660 @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 8 7 1 9 1 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 FDBF04779 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9130 -6.7930 0.8910 C.3 1 UNK 0.0457 2 Cl 1.9740 -6.4560 2.6620 Cl 1 UNK -0.1231 3 O 0.7380 -4.7170 0.5030 O.3 1 UNK -0.3938 4 C1 0.6730 -6.1280 0.2890 C.3 1 UNK 0.0576 5 H 2.7914 -6.4006 0.4226 H 1 UNK 0.0452 6 H1 1.8654 -7.8497 0.7299 H 1 UNK 0.0452 7 H2 -0.0479 -4.2956 0.1214 H 1 UNK 0.2094 8 H3 0.6355 -6.3281 -0.7615 H 1 UNK 0.0569 9 H4 -0.2051 -6.5198 0.7583 H 1 UNK 0.0569 @BOND 1 4 3 1 2 4 1 1 3 1 2 1 4 1 5 1 5 1 6 1 6 3 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF04780 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5000 -6.6520 0.9150 O.3 1 UNK -0.3575 2 C -1.7120 -6.3550 0.2180 C.3 1 UNK 0.0391 3 O1 0.7380 -4.7170 0.5030 O.3 1 UNK -0.3696 4 C1 0.6730 -6.1280 0.2890 C.3 1 UNK 0.1447 5 H -2.5403 -6.7789 0.7463 H 1 UNK 0.0524 6 H1 -1.6676 -6.7697 -0.7674 H 1 UNK 0.0524 7 H2 -1.8354 -5.2941 0.1533 H 1 UNK 0.0524 8 H3 1.5343 -4.3618 0.0779 H 1 UNK 0.2122 9 H4 1.5398 -6.5928 0.7103 H 1 UNK 0.0869 10 H5 0.6357 -6.3277 -0.7615 H 1 UNK 0.0869 @BOND 1 2 1 1 2 4 3 1 3 4 1 1 4 2 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBF04781 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9130 -6.7930 0.8910 C.3 1 UNK 0.0460 2 Cl 1.9740 -6.4560 2.6620 Cl 1 UNK -0.1231 3 O -0.5000 -6.6520 0.9150 O.3 1 UNK -0.3818 4 C1 -1.7120 -6.3550 0.2180 C.3 1 UNK 0.0365 5 C2 0.6730 -6.1280 0.2890 C.3 1 UNK 0.0607 6 H 2.7914 -6.4006 0.4226 H 1 UNK 0.0452 7 H1 1.8654 -7.8497 0.7299 H 1 UNK 0.0452 8 H2 -2.5403 -6.7789 0.7463 H 1 UNK 0.0523 9 H3 -1.6676 -6.7697 -0.7674 H 1 UNK 0.0523 10 H4 -1.8354 -5.2941 0.1533 H 1 UNK 0.0523 11 H5 0.6359 -6.3274 -0.7616 H 1 UNK 0.0571 12 H6 0.7214 -5.0713 0.4500 H 1 UNK 0.0571 @BOND 1 4 3 1 2 5 1 1 3 5 3 1 4 1 2 1 5 1 6 1 6 1 7 1 7 4 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF04782 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9870 -1.8650 -0.2140 C.3 1 UNK 0.0032 2 N 2.5480 -2.1350 -0.1440 N.am 1 UNK -0.2838 3 C1 1.8670 -1.7590 0.8960 C.2 1 UNK 0.4055 4 O 0.5410 -2.0070 0.9600 O.3 1 UNK -0.4078 5 O1 2.4840 -1.1190 1.9130 O.2 1 UNK -0.2260 6 C2 -0.0580 -2.5600 -0.1280 C.ar 1 UNK 0.1746 7 C3 0.0440 -3.9290 -0.3610 C.ar 1 UNK 0.1623 8 C4 -0.5740 -4.4880 -1.4680 C.ar 1 UNK -0.0163 9 C5 -1.2790 -3.6860 -2.3450 C.ar 1 UNK -0.0581 10 C6 -1.3760 -2.3250 -2.1170 C.ar 1 UNK -0.0581 11 C7 -0.7670 -1.7620 -1.0110 C.ar 1 UNK -0.0155 12 O2 0.7380 -4.7170 0.5030 O.3 1 UNK -0.4914 13 C8 0.6730 -6.1280 0.2890 C.3 1 UNK 0.0790 14 H 4.3765 -2.2437 -1.1358 H 1 UNK 0.0427 15 H1 4.4802 -2.3448 0.6055 H 1 UNK 0.0427 16 H2 4.1548 -0.8095 -0.1627 H 1 UNK 0.0427 17 H3 2.0979 -2.6012 -0.8851 H 1 UNK 0.1517 18 H4 -0.5077 -5.5038 -1.6376 H 1 UNK 0.0655 19 H5 -1.7342 -4.1032 -3.1719 H 1 UNK 0.0619 20 H6 -1.9039 -1.7290 -2.7736 H 1 UNK 0.0619 21 H7 -0.8406 -0.7464 -0.8430 H 1 UNK 0.0655 22 H8 1.2580 -6.6287 1.0319 H 1 UNK 0.0660 23 H9 1.0566 -6.3594 -0.6827 H 1 UNK 0.0660 24 H10 -0.3443 -6.4526 0.3575 H 1 UNK 0.0660 @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 12 1 8 1 2 1 9 2 3 am 10 6 4 1 11 13 12 1 12 3 4 1 13 3 5 2 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 13 22 1 23 13 23 1 24 13 24 1 @MOLECULE FDBF04783 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9130 -6.7930 0.8910 C.3 1 UNK 0.0567 2 Cl 1.9740 -6.4560 2.6620 Cl 1 UNK -0.1219 3 C1 -0.0580 -2.5600 -0.1280 C.ar 1 UNK -0.0199 4 C2 0.0440 -3.9290 -0.3610 C.ar 1 UNK 0.1206 5 C3 -0.5740 -4.4880 -1.4680 C.ar 1 UNK -0.0199 6 C4 -1.2790 -3.6860 -2.3450 C.ar 1 UNK -0.0583 7 C5 -1.3760 -2.3250 -2.1170 C.ar 1 UNK -0.0615 8 C6 -0.7670 -1.7620 -1.0110 C.ar 1 UNK -0.0583 9 O 0.7380 -4.7170 0.5030 O.3 1 UNK -0.4908 10 C7 0.6730 -6.1280 0.2890 C.3 1 UNK 0.1029 11 H 2.7914 -6.4006 0.4226 H 1 UNK 0.0463 12 H1 1.8654 -7.8497 0.7299 H 1 UNK 0.0463 13 H2 0.3933 -2.1410 0.7001 H 1 UNK 0.0654 14 H3 -0.5077 -5.5038 -1.6376 H 1 UNK 0.0654 15 H4 -1.7342 -4.1032 -3.1719 H 1 UNK 0.0619 16 H5 -1.9039 -1.7290 -2.7736 H 1 UNK 0.0618 17 H6 -0.8406 -0.7464 -0.8430 H 1 UNK 0.0619 18 H7 0.6355 -6.3281 -0.7615 H 1 UNK 0.0708 19 H8 -0.2051 -6.5198 0.7583 H 1 UNK 0.0708 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 5 4 ar 5 8 3 ar 6 4 3 ar 7 4 9 1 8 10 9 1 9 10 1 1 10 1 2 1 11 1 11 1 12 1 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 19 10 19 1 @MOLECULE FDBF04784 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5000 -6.6520 0.9150 O.3 1 UNK -0.3472 2 C -1.7120 -6.3550 0.2180 C.3 1 UNK 0.0402 3 C1 -0.0580 -2.5600 -0.1280 C.ar 1 UNK -0.0198 4 C2 0.0440 -3.9290 -0.3610 C.ar 1 UNK 0.1236 5 C3 -0.5740 -4.4880 -1.4680 C.ar 1 UNK -0.0198 6 C4 -1.2790 -3.6860 -2.3450 C.ar 1 UNK -0.0583 7 C5 -1.3760 -2.3250 -2.1170 C.ar 1 UNK -0.0615 8 C6 -0.7670 -1.7620 -1.0110 C.ar 1 UNK -0.0583 9 O1 0.7380 -4.7170 0.5030 O.3 1 UNK -0.4662 10 C7 0.6730 -6.1280 0.2890 C.3 1 UNK 0.1904 11 H -2.5403 -6.7789 0.7463 H 1 UNK 0.0525 12 H1 -1.6676 -6.7697 -0.7674 H 1 UNK 0.0525 13 H2 -1.8354 -5.2941 0.1533 H 1 UNK 0.0525 14 H3 0.3933 -2.1410 0.7001 H 1 UNK 0.0654 15 H4 -0.5077 -5.5038 -1.6376 H 1 UNK 0.0654 16 H5 -1.7342 -4.1032 -3.1719 H 1 UNK 0.0619 17 H6 -1.9039 -1.7290 -2.7736 H 1 UNK 0.0618 18 H7 -0.8406 -0.7464 -0.8430 H 1 UNK 0.0619 19 H8 1.5398 -6.5928 0.7103 H 1 UNK 0.1017 20 H9 0.6357 -6.3277 -0.7615 H 1 UNK 0.1017 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 5 4 ar 5 8 3 ar 6 4 3 ar 7 4 9 1 8 2 1 1 9 10 9 1 10 10 1 1 11 2 11 1 12 2 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 10 19 1 20 10 20 1 @MOLECULE FDBF04785 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9130 -6.7930 0.8910 C.3 1 UNK 0.0734 2 Cl 1.9740 -6.4560 2.6620 Cl 1 UNK -0.1202 3 O -0.5000 -6.6520 0.9150 O.3 1 UNK -0.3535 4 C1 -1.7120 -6.3550 0.2180 C.3 1 UNK 0.0395 5 O1 0.7380 -4.7170 0.5030 O.3 1 UNK -0.3660 6 C2 0.6730 -6.1280 0.2890 C.3 1 UNK 0.1692 7 H 2.7914 -6.4006 0.4226 H 1 UNK 0.0479 8 H1 1.8654 -7.8497 0.7299 H 1 UNK 0.0479 9 H2 -2.5403 -6.7789 0.7463 H 1 UNK 0.0525 10 H3 -1.6676 -6.7697 -0.7674 H 1 UNK 0.0525 11 H4 -1.8354 -5.2941 0.1533 H 1 UNK 0.0525 12 H5 1.5343 -4.3618 0.0779 H 1 UNK 0.2125 13 H6 0.6356 -6.3277 -0.7615 H 1 UNK 0.0919 @BOND 1 4 3 1 2 6 5 1 3 6 1 1 4 6 3 1 5 1 2 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 6 13 1 @MOLECULE FDBF04786 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2260 -3.1450 -2.3090 C.3 1 UNK 0.0598 2 C1 -1.5050 -2.7010 -2.8850 C.1 1 UNK 0.0672 3 N -2.4930 -2.3580 -3.3300 N.1 1 UNK -0.1962 4 C2 0.9000 -2.7770 -3.2410 C.ar 1 UNK -0.0335 5 C3 1.8830 -3.7030 -3.5360 C.ar 1 UNK -0.0562 6 C4 2.9120 -3.3680 -4.3960 C.ar 1 UNK -0.0431 7 C5 2.9650 -2.1030 -4.9520 C.ar 1 UNK 0.0410 8 C6 1.9830 -1.1750 -4.6520 C.ar 1 UNK -0.0431 9 C7 0.9510 -1.5120 -3.7970 C.ar 1 UNK -0.0562 10 Cl 4.2610 -1.6800 -6.0270 Cl 1 UNK -0.0835 11 H -0.0762 -2.6680 -1.3630 H 1 UNK 0.0467 12 H1 -0.2450 -4.2063 -2.1745 H 1 UNK 0.0467 13 H2 1.8486 -4.6443 -3.1142 H 1 UNK 0.0621 14 H3 3.6410 -4.0622 -4.6232 H 1 UNK 0.0632 15 H4 2.0215 -0.2309 -5.0670 H 1 UNK 0.0632 16 H5 0.2188 -0.8199 -3.5736 H 1 UNK 0.0621 @BOND 1 10 7 1 2 7 8 ar 3 7 6 ar 4 8 9 ar 5 6 5 ar 6 9 4 ar 7 5 4 ar 8 3 2 3 9 4 1 1 10 2 1 1 11 1 11 1 12 1 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF04787 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2960 1.0310 0.3970 C.3 1 UNK -0.0380 2 C1 0.2350 -0.4730 0.3170 C.ar 1 UNK -0.0292 3 C2 0.3790 -1.2360 1.4680 C.ar 1 UNK 0.0375 4 C3 0.3170 -2.6220 1.3910 C.ar 1 UNK -0.0219 5 C4 0.1230 -3.2360 0.1690 C.ar 1 UNK 0.0427 6 C5 -0.0150 -2.4720 -0.9770 C.ar 1 UNK -0.0430 7 C6 0.0410 -1.0930 -0.9020 C.ar 1 UNK -0.0557 8 Cl 0.0530 -4.9680 0.0700 Cl 1 UNK -0.0835 9 N 0.5750 -0.6110 2.7040 N.am 1 UNK -0.2878 10 C7 0.0520 -1.1510 3.8230 C.2 1 UNK 0.2041 11 O -0.5140 -2.2250 3.7720 O.2 1 UNK -0.2792 12 H 0.1660 1.4457 -0.5808 H 1 UNK 0.0278 13 H1 1.2466 1.3291 0.7874 H 1 UNK 0.0278 14 H2 -0.4813 1.3857 1.0411 H 1 UNK 0.0278 15 H3 0.4158 -3.1919 2.2457 H 1 UNK 0.0651 16 H4 -0.1599 -2.9328 -1.8890 H 1 UNK 0.0632 17 H5 -0.0623 -0.5258 -1.7579 H 1 UNK 0.0621 18 H6 1.0950 0.2233 2.7567 H 1 UNK 0.1545 19 H7 0.1323 -0.6522 4.7229 H 1 UNK 0.1255 @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 9 10 am 11 11 10 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 9 18 1 19 10 19 1 @MOLECULE FDBF04788 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2260 -3.1450 -2.3090 C.3 1 UNK 0.0612 2 C1 -1.5050 -2.7010 -2.8850 C.1 1 UNK 0.0672 3 N -2.4930 -2.3580 -3.3300 N.1 1 UNK -0.1962 4 C2 0.2960 1.0310 0.3970 C.3 1 UNK -0.0379 5 C3 0.2350 -0.4730 0.3170 C.ar 1 UNK -0.0289 6 C4 0.3790 -1.2360 1.4680 C.ar 1 UNK 0.0375 7 C5 0.3170 -2.6220 1.3910 C.ar 1 UNK -0.0216 8 C6 0.1230 -3.2360 0.1690 C.ar 1 UNK 0.0469 9 C7 -0.0150 -2.4720 -0.9770 C.ar 1 UNK -0.0150 10 C8 0.0410 -1.0930 -0.9020 C.ar 1 UNK -0.0515 11 Cl 0.0530 -4.9680 0.0700 Cl 1 UNK -0.0832 12 N1 0.5750 -0.6110 2.7040 N.am 1 UNK -0.2878 13 C9 0.0520 -1.1510 3.8230 C.2 1 UNK 0.2041 14 O -0.5140 -2.2250 3.7720 O.2 1 UNK -0.2792 15 H 0.5731 -2.8842 -2.9711 H 1 UNK 0.0467 16 H1 -0.2448 -4.2062 -2.1737 H 1 UNK 0.0467 17 H2 0.1660 1.4457 -0.5808 H 1 UNK 0.0278 18 H3 1.2466 1.3291 0.7874 H 1 UNK 0.0278 19 H4 -0.4813 1.3857 1.0411 H 1 UNK 0.0278 20 H5 0.4158 -3.1919 2.2457 H 1 UNK 0.0651 21 H6 -0.0623 -0.5258 -1.7579 H 1 UNK 0.0624 22 H7 1.0950 0.2233 2.7567 H 1 UNK 0.1545 23 H8 0.1323 -0.6522 4.7229 H 1 UNK 0.1255 @BOND 1 3 2 3 2 2 1 1 3 1 9 1 4 9 10 ar 5 9 8 ar 6 10 5 ar 7 11 8 1 8 8 7 ar 9 5 4 1 10 5 6 ar 11 7 6 ar 12 6 12 1 13 12 13 am 14 14 13 2 15 1 15 1 16 1 16 1 17 4 17 1 18 4 18 1 19 4 19 1 20 7 20 1 21 10 21 1 22 12 22 1 23 13 23 1 @MOLECULE FDBF04789 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3000 -2.3600 1.5770 C.3 1 UNK -0.0016 2 N -0.0430 -1.7170 1.9670 N.pl3 1 UNK -0.3384 3 C1 -0.1190 1.3720 -0.0080 C.3 1 UNK 0.0297 4 N1 -0.4490 0.0410 0.5100 N.2 1 UNK -0.2800 5 C2 0.3300 -0.5280 1.3870 C.2 1 UNK 0.0752 6 H -1.4221 -3.2686 2.1288 H 1 UNK 0.0425 7 H1 -1.2788 -2.5788 0.5298 H 1 UNK 0.0425 8 H2 -2.1173 -1.7023 1.7874 H 1 UNK 0.0425 9 H3 0.5348 -2.1366 2.6447 H 1 UNK 0.1466 10 H4 -0.8654 1.6760 -0.7118 H 1 UNK 0.0472 11 H5 0.8351 1.3402 -0.4914 H 1 UNK 0.0472 12 H6 -0.0858 2.0714 0.8011 H 1 UNK 0.0472 13 H7 1.2260 -0.0860 1.6455 H 1 UNK 0.0992 @BOND 1 3 4 1 2 4 5 2 3 5 2 1 4 1 2 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 5 13 1 @MOLECULE FDBF04790 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1190 1.3720 -0.0080 C.3 1 UNK 0.0276 2 N -0.4490 0.0410 0.5100 N.2 1 UNK -0.3025 3 C1 0.3300 -0.5280 1.3870 C.2 1 UNK -0.0147 4 H -0.8654 1.6760 -0.7118 H 1 UNK 0.0472 5 H1 0.8351 1.3402 -0.4914 H 1 UNK 0.0472 6 H2 -0.0858 2.0714 0.8011 H 1 UNK 0.0472 7 H3 0.0982 -1.4650 1.7520 H 1 UNK 0.0740 8 H4 1.1784 -0.0414 1.7162 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 FDBF04791 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8340 -12.6420 -0.0380 C.3 1 UNK -0.0602 2 C1 6.4410 -12.9170 1.3390 C.3 1 UNK -0.0160 3 C2 6.4500 -14.4020 1.5970 C.2 1 UNK 0.0415 4 O 6.0160 -15.1620 0.7640 O.co2 1 UNK -0.5498 5 O1 6.9400 -14.8800 2.7510 O.co2 1 UNK -0.5498 6 H 5.8277 -11.5878 -0.2209 H 1 UNK 0.0233 7 H1 4.8315 -13.0150 -0.0668 H 1 UNK 0.0233 8 H2 6.4182 -13.1309 -0.7894 H 1 UNK 0.0233 9 H3 5.8568 -12.4280 2.0903 H 1 UNK 0.0322 10 H4 7.4435 -12.5441 1.3676 H 1 UNK 0.0322 @BOND 1 1 2 1 2 4 3 ar 3 2 3 1 4 3 5 ar 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 @MOLECULE FDBF04792 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5800 -5.6140 -3.8750 C.3 1 UNK -0.0379 2 C1 3.0070 -6.4470 -5.0560 C.2 1 UNK -0.0914 3 C2 3.9940 -7.2990 -4.9340 C.2 1 UNK -0.1026 4 C3 2.5680 -4.1360 -4.2710 C.3 1 UNK -0.0618 5 H 3.2666 -5.7614 -3.0677 H 1 UNK 0.0305 6 H1 1.5986 -5.9087 -3.5669 H 1 UNK 0.0305 7 H2 2.5215 -6.3460 -5.9611 H 1 UNK 0.0566 8 H3 4.4795 -7.4001 -4.0290 H 1 UNK 0.0532 9 H4 4.2863 -7.8694 -5.7429 H 1 UNK 0.0532 10 H5 3.5494 -3.8413 -4.5791 H 1 UNK 0.0233 11 H6 2.2648 -3.5445 -3.4325 H 1 UNK 0.0233 12 H7 1.8814 -3.9886 -5.0783 H 1 UNK 0.0233 @BOND 1 2 3 2 2 2 1 1 3 4 1 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 11 4 12 1 @MOLECULE FDBF04793 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5800 -5.6140 -3.8750 C.3 1 UNK -0.0353 2 C1 3.0070 -6.4470 -5.0560 C.2 1 UNK -0.0911 3 C2 3.9940 -7.2990 -4.9340 C.2 1 UNK -0.1026 4 C3 2.1340 -3.2900 -3.0720 C.3 1 UNK -0.0650 5 C4 2.5680 -4.1360 -4.2710 C.3 1 UNK -0.0525 6 H 3.2666 -5.7614 -3.0677 H 1 UNK 0.0307 7 H1 1.5986 -5.9087 -3.5669 H 1 UNK 0.0307 8 H2 2.5215 -6.3460 -5.9611 H 1 UNK 0.0566 9 H3 4.4795 -7.4001 -4.0290 H 1 UNK 0.0532 10 H4 4.2863 -7.8694 -5.7429 H 1 UNK 0.0532 11 H5 2.1256 -2.2565 -3.3490 H 1 UNK 0.0230 12 H6 2.8204 -3.4373 -2.2645 H 1 UNK 0.0230 13 H7 1.1525 -3.5847 -2.7641 H 1 UNK 0.0230 14 H8 1.8816 -3.9887 -5.0785 H 1 UNK 0.0266 15 H9 3.5495 -3.8413 -4.5788 H 1 UNK 0.0266 @BOND 1 2 3 2 2 2 1 1 3 5 1 1 4 5 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 FDBF04794 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.2180 -10.8600 -1.6770 C.3 1 UNK -0.0653 2 C1 5.8240 -11.1350 -0.2990 C.3 1 UNK -0.0556 3 C2 5.8340 -12.6420 -0.0380 C.3 1 UNK -0.0482 4 C3 6.4410 -12.9170 1.3390 C.3 1 UNK -0.0132 5 C4 6.4500 -14.4020 1.5970 C.2 1 UNK 0.0417 6 O 6.0160 -15.1620 0.7640 O.co2 1 UNK -0.5498 7 O1 6.9400 -14.8800 2.7510 O.co2 1 UNK -0.5498 8 H 5.2110 -9.8057 -1.8596 H 1 UNK 0.0230 9 H1 4.2159 -11.2338 -1.7070 H 1 UNK 0.0230 10 H2 5.8034 -11.3482 -2.4279 H 1 UNK 0.0230 11 H3 5.2386 -10.6468 0.4519 H 1 UNK 0.0263 12 H4 6.8261 -10.7612 -0.2690 H 1 UNK 0.0263 13 H5 6.4186 -13.1303 -0.7895 H 1 UNK 0.0269 14 H6 4.8318 -13.0157 -0.0671 H 1 UNK 0.0269 15 H7 5.8568 -12.4280 2.0903 H 1 UNK 0.0325 16 H8 7.4435 -12.5441 1.3676 H 1 UNK 0.0325 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 6 5 ar 5 4 5 1 6 5 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 FDBF04795 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6890 -0.9670 -2.2690 C.3 1 UNK -0.0533 2 C1 2.1230 -1.8120 -3.4680 C.3 1 UNK -0.0559 3 C2 1.2320 2.8350 -1.8610 C.3 1 UNK -0.0653 4 C3 1.2430 1.3570 -1.4650 C.3 1 UNK -0.0559 5 C4 1.6770 0.5110 -2.6640 C.3 1 UNK -0.0533 6 C5 2.1340 -3.2900 -3.0720 C.3 1 UNK -0.0653 7 H 2.3753 -1.1148 -1.4615 H 1 UNK 0.0265 8 H1 0.7075 -1.2619 -1.9616 H 1 UNK 0.0265 9 H2 1.4370 -1.6641 -4.2758 H 1 UNK 0.0263 10 H3 3.1046 -1.5175 -3.7757 H 1 UNK 0.0263 11 H4 0.9285 3.4266 -1.0227 H 1 UNK 0.0230 12 H5 0.5460 2.9827 -2.6688 H 1 UNK 0.0230 13 H6 2.2137 3.1292 -2.1685 H 1 UNK 0.0230 14 H7 1.9290 1.2093 -0.6572 H 1 UNK 0.0263 15 H8 0.2613 1.0628 -1.1575 H 1 UNK 0.0263 16 H9 0.9907 0.6586 -3.4715 H 1 UNK 0.0265 17 H10 2.6587 0.8056 -2.9712 H 1 UNK 0.0265 18 H11 1.1523 -3.5841 -2.7643 H 1 UNK 0.0230 19 H12 2.8201 -3.4378 -2.2644 H 1 UNK 0.0230 20 H13 2.4372 -3.8816 -3.9104 H 1 UNK 0.0230 @BOND 1 2 6 1 2 2 1 1 3 5 1 1 4 5 4 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 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 FDBF04796 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1230 -1.8120 -3.4680 C.3 1 UNK -0.0653 2 C1 2.5800 -5.6140 -3.8750 C.3 1 UNK -0.0350 3 C2 3.0070 -6.4470 -5.0560 C.2 1 UNK -0.0911 4 C3 3.9940 -7.2990 -4.9340 C.2 1 UNK -0.1026 5 C4 2.1340 -3.2900 -3.0720 C.3 1 UNK -0.0556 6 C5 2.5680 -4.1360 -4.2710 C.3 1 UNK -0.0499 7 H 1.8195 -1.2204 -2.6297 H 1 UNK 0.0230 8 H1 1.4370 -1.6643 -4.2758 H 1 UNK 0.0230 9 H2 3.1047 -1.5178 -3.7755 H 1 UNK 0.0230 10 H3 3.2666 -5.7614 -3.0677 H 1 UNK 0.0307 11 H4 1.5986 -5.9087 -3.5669 H 1 UNK 0.0307 12 H5 2.5215 -6.3460 -5.9611 H 1 UNK 0.0566 13 H6 4.4795 -7.4001 -4.0290 H 1 UNK 0.0532 14 H7 4.2863 -7.8694 -5.7429 H 1 UNK 0.0532 15 H8 2.8200 -3.4377 -2.2642 H 1 UNK 0.0263 16 H9 1.1523 -3.5842 -2.7645 H 1 UNK 0.0263 17 H10 1.8816 -3.9887 -5.0785 H 1 UNK 0.0268 18 H11 3.5495 -3.8413 -4.5788 H 1 UNK 0.0268 @BOND 1 3 4 2 2 3 2 1 3 6 2 1 4 6 5 1 5 1 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 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF04797 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5920 -7.5700 -3.5770 C.3 1 UNK -0.0468 2 C1 2.5800 -5.6140 -3.8750 C.3 1 UNK -0.0350 3 C2 3.0070 -6.4470 -5.0560 C.2 1 UNK -0.0882 4 C3 3.9940 -7.2990 -4.9340 C.2 1 UNK -0.0910 5 C4 2.1340 -3.2900 -3.0720 C.3 1 UNK -0.0650 6 C5 2.5680 -4.1360 -4.2710 C.3 1 UNK -0.0525 7 H 5.3804 -8.2872 -3.6714 H 1 UNK 0.0272 8 H1 3.8362 -7.9546 -2.9245 H 1 UNK 0.0272 9 H2 4.9839 -6.6605 -3.1718 H 1 UNK 0.0272 10 H3 3.2666 -5.7614 -3.0677 H 1 UNK 0.0307 11 H4 1.5986 -5.9087 -3.5669 H 1 UNK 0.0307 12 H5 2.5215 -6.3460 -5.9611 H 1 UNK 0.0569 13 H6 4.3623 -7.7848 -5.7667 H 1 UNK 0.0566 14 H7 2.1256 -2.2565 -3.3490 H 1 UNK 0.0230 15 H8 2.8204 -3.4373 -2.2645 H 1 UNK 0.0230 16 H9 1.1525 -3.5847 -2.7641 H 1 UNK 0.0230 17 H10 1.8816 -3.9887 -5.0785 H 1 UNK 0.0266 18 H11 3.5495 -3.8413 -4.5788 H 1 UNK 0.0266 @BOND 1 3 4 2 2 3 2 1 3 4 1 1 4 6 2 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 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF04798 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5920 -7.5700 -3.5770 C.3 1 UNK -0.0376 2 C1 4.6010 -9.0770 -3.3160 C.3 1 UNK -0.0618 3 C2 2.5800 -5.6140 -3.8750 C.3 1 UNK -0.0376 4 C3 3.0070 -6.4470 -5.0560 C.2 1 UNK -0.0882 5 C4 3.9940 -7.2990 -4.9340 C.2 1 UNK -0.0882 6 C5 2.5680 -4.1360 -4.2710 C.3 1 UNK -0.0618 7 H 4.0076 -7.0813 -2.8256 H 1 UNK 0.0305 8 H1 5.5944 -7.1968 -3.5478 H 1 UNK 0.0305 9 H2 3.5986 -9.4500 -3.3452 H 1 UNK 0.0233 10 H3 5.0253 -9.2696 -2.3528 H 1 UNK 0.0233 11 H4 5.1854 -9.5656 -4.0674 H 1 UNK 0.0233 12 H5 3.2666 -5.7614 -3.0677 H 1 UNK 0.0305 13 H6 1.5986 -5.9087 -3.5669 H 1 UNK 0.0305 14 H7 2.5215 -6.3460 -5.9611 H 1 UNK 0.0569 15 H8 4.3623 -7.7848 -5.7667 H 1 UNK 0.0569 16 H9 3.5494 -3.8413 -4.5791 H 1 UNK 0.0233 17 H10 2.2648 -3.5445 -3.4325 H 1 UNK 0.0233 18 H11 1.8814 -3.9886 -5.0783 H 1 UNK 0.0233 @BOND 1 4 5 2 2 4 3 1 3 5 1 1 4 6 3 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 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF04799 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5920 -7.5700 -3.5770 C.3 1 UNK -0.0468 2 C1 2.1230 -1.8120 -3.4680 C.3 1 UNK -0.0653 3 C2 2.5800 -5.6140 -3.8750 C.3 1 UNK -0.0348 4 C3 3.0070 -6.4470 -5.0560 C.2 1 UNK -0.0882 5 C4 3.9940 -7.2990 -4.9340 C.2 1 UNK -0.0910 6 C5 2.1340 -3.2900 -3.0720 C.3 1 UNK -0.0556 7 C6 2.5680 -4.1360 -4.2710 C.3 1 UNK -0.0499 8 H 5.3804 -8.2872 -3.6714 H 1 UNK 0.0272 9 H1 3.8362 -7.9546 -2.9245 H 1 UNK 0.0272 10 H2 4.9839 -6.6605 -3.1718 H 1 UNK 0.0272 11 H3 1.8195 -1.2204 -2.6297 H 1 UNK 0.0230 12 H4 1.4370 -1.6643 -4.2758 H 1 UNK 0.0230 13 H5 3.1047 -1.5178 -3.7755 H 1 UNK 0.0230 14 H6 3.2666 -5.7614 -3.0677 H 1 UNK 0.0307 15 H7 1.5986 -5.9087 -3.5669 H 1 UNK 0.0307 16 H8 2.5215 -6.3460 -5.9611 H 1 UNK 0.0569 17 H9 4.3623 -7.7848 -5.7667 H 1 UNK 0.0566 18 H10 2.8200 -3.4377 -2.2642 H 1 UNK 0.0263 19 H11 1.1523 -3.5842 -2.7645 H 1 UNK 0.0263 20 H12 1.8816 -3.9887 -5.0785 H 1 UNK 0.0268 21 H13 3.5495 -3.8413 -4.5788 H 1 UNK 0.0268 @BOND 1 4 5 2 2 4 3 1 3 5 1 1 4 7 3 1 5 7 6 1 6 2 6 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 6 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF04800 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5920 -7.5700 -3.5770 C.3 1 UNK -0.0376 2 C1 4.6010 -9.0770 -3.3160 C.3 1 UNK -0.0618 3 C2 2.5800 -5.6140 -3.8750 C.3 1 UNK -0.0350 4 C3 3.0070 -6.4470 -5.0560 C.2 1 UNK -0.0879 5 C4 3.9940 -7.2990 -4.9340 C.2 1 UNK -0.0882 6 C5 2.1340 -3.2900 -3.0720 C.3 1 UNK -0.0650 7 C6 2.5680 -4.1360 -4.2710 C.3 1 UNK -0.0525 8 H 4.0076 -7.0813 -2.8256 H 1 UNK 0.0305 9 H1 5.5944 -7.1968 -3.5478 H 1 UNK 0.0305 10 H2 3.5986 -9.4500 -3.3452 H 1 UNK 0.0233 11 H3 5.0253 -9.2696 -2.3528 H 1 UNK 0.0233 12 H4 5.1854 -9.5656 -4.0674 H 1 UNK 0.0233 13 H5 3.2666 -5.7614 -3.0677 H 1 UNK 0.0307 14 H6 1.5986 -5.9087 -3.5669 H 1 UNK 0.0307 15 H7 2.5215 -6.3460 -5.9611 H 1 UNK 0.0569 16 H8 4.3623 -7.7848 -5.7667 H 1 UNK 0.0569 17 H9 2.1256 -2.2565 -3.3490 H 1 UNK 0.0230 18 H10 2.8204 -3.4373 -2.2645 H 1 UNK 0.0230 19 H11 1.1525 -3.5847 -2.7641 H 1 UNK 0.0230 20 H12 1.8816 -3.9887 -5.0785 H 1 UNK 0.0266 21 H13 3.5495 -3.8413 -4.5788 H 1 UNK 0.0266 @BOND 1 4 5 2 2 4 3 1 3 5 1 1 4 7 3 1 5 7 6 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 5 16 1 16 6 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF04801 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2650 -1.6620 -3.2360 C.3 1 UNK -0.0014 2 N -1.4390 -1.9970 -2.0740 N.am 1 UNK -0.3341 3 C1 -0.1800 -1.6820 -2.0600 C.2 1 UNK 0.1247 4 O 0.5820 -1.9910 -0.9880 O.co2 1 UNK -0.5318 5 O1 0.3690 -1.0440 -3.1170 O.co2 1 UNK -0.5318 6 H -3.2676 -1.9964 -3.0692 H 1 UNK 0.0425 7 H1 -1.8687 -2.1428 -4.1059 H 1 UNK 0.0425 8 H2 -2.2622 -0.6020 -3.3819 H 1 UNK 0.0425 9 H3 -1.8388 -2.4612 -1.3033 H 1 UNK 0.1468 @BOND 1 1 2 1 2 2 3 am 3 3 5 ar 4 3 4 ar 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 @MOLECULE FDBF04802 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0290 -2.5490 0.0900 C.ar 1 UNK -0.0434 2 C1 -0.2270 -3.9220 0.1430 C.ar 1 UNK 0.0410 3 C2 -0.8430 -4.4880 1.2440 C.ar 1 UNK -0.0434 4 C3 -1.2740 -3.6860 2.2840 C.ar 1 UNK -0.0604 5 C4 -1.0840 -2.3170 2.2300 C.ar 1 UNK -0.0617 6 C5 -0.4630 -1.7480 1.1350 C.ar 1 UNK -0.0604 7 Cl 0.3140 -4.9300 -1.1630 Cl 1 UNK -0.0835 8 H 0.4403 -2.1254 -0.7257 H 1 UNK 0.0632 9 H1 -0.9810 -5.5097 1.2893 H 1 UNK 0.0632 10 H2 -1.7385 -4.1095 3.1025 H 1 UNK 0.0618 11 H3 -1.4063 -1.7204 3.0080 H 1 UNK 0.0618 12 H4 -0.3221 -0.7264 1.0949 H 1 UNK 0.0618 @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 1 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF04803 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5570 -2.1300 0.0250 C.3 1 UNK 0.0090 2 C1 -4.0160 -1.8730 -1.4120 C.3 1 UNK -0.0495 3 C2 -0.0180 1.5030 0.0100 C.3 1 UNK -0.0464 4 C3 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0822 5 C4 -1.1410 -0.6850 0.0090 C.2 1 UNK -0.0040 6 C5 -1.1210 -2.1550 0.0010 C.2 1 UNK 0.2366 7 O -0.0590 -2.7490 -0.0120 O.2 1 UNK -0.2709 8 N -2.2790 -2.8450 0.0090 N.am 1 UNK -0.3121 9 H -4.2900 -2.7211 0.5332 H 1 UNK 0.0459 10 H1 -3.4368 -1.1962 0.5333 H 1 UNK 0.0459 11 H2 -4.1362 -2.8068 -1.9204 H 1 UNK 0.0245 12 H3 -3.2830 -1.2820 -1.9202 H 1 UNK 0.0245 13 H4 -4.9497 -1.3505 -1.4001 H 1 UNK 0.0245 14 H5 0.9859 1.8731 0.0027 H 1 UNK 0.0272 15 H6 -0.5190 1.8484 0.8901 H 1 UNK 0.0272 16 H7 -0.5351 1.8574 -0.8571 H 1 UNK 0.0272 17 H8 0.9026 -0.5079 -0.0089 H 1 UNK 0.0571 18 H9 -2.0417 -0.1813 0.0200 H 1 UNK 0.0666 19 H10 -2.2656 -3.8294 0.0041 H 1 UNK 0.1490 @BOND 1 2 1 1 2 7 6 2 3 6 5 1 4 6 8 am 5 4 5 2 6 4 3 1 7 8 1 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 4 17 1 17 5 18 1 18 8 19 1 @MOLECULE FDBF04804 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2600 -4.2430 0.0010 C.ar 1 UNK 0.0366 2 C1 -2.2620 -4.9330 -1.2050 C.ar 1 UNK -0.0292 3 C2 -2.2360 -6.3140 -1.2090 C.ar 1 UNK -0.0571 4 C3 -2.2220 -7.0100 -0.0140 C.ar 1 UNK -0.0614 5 C4 -2.2260 -6.3260 1.1880 C.ar 1 UNK -0.0600 6 C5 -2.2440 -4.9460 1.1990 C.ar 1 UNK -0.0402 7 C6 -2.2780 -4.1740 -2.5070 C.3 1 UNK -0.0380 8 C7 -0.0180 1.5030 0.0100 C.3 1 UNK -0.0464 9 C8 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0822 10 C9 -1.1410 -0.6850 0.0090 C.2 1 UNK -0.0037 11 C10 -1.1210 -2.1550 0.0010 C.2 1 UNK 0.2408 12 O -0.0590 -2.7490 -0.0120 O.2 1 UNK -0.2705 13 N -2.2790 -2.8450 0.0090 N.am 1 UNK -0.2818 14 H -2.2270 -6.8269 -2.1045 H 1 UNK 0.0621 15 H1 -2.2085 -8.0419 -0.0192 H 1 UNK 0.0618 16 H2 -2.2155 -6.8483 2.0780 H 1 UNK 0.0618 17 H3 -2.2456 -4.4367 2.0966 H 1 UNK 0.0636 18 H4 -2.2773 -4.8659 -3.3232 H 1 UNK 0.0278 19 H5 -1.4104 -3.5506 -2.5671 H 1 UNK 0.0278 20 H6 -3.1576 -3.5667 -2.5550 H 1 UNK 0.0278 21 H7 0.9859 1.8731 0.0027 H 1 UNK 0.0272 22 H8 -0.5190 1.8484 0.8901 H 1 UNK 0.0272 23 H9 -0.5351 1.8574 -0.8571 H 1 UNK 0.0272 24 H10 0.9026 -0.5079 -0.0089 H 1 UNK 0.0571 25 H11 -2.0417 -0.1813 0.0200 H 1 UNK 0.0666 26 H12 -3.1382 -2.3645 0.0205 H 1 UNK 0.1551 @BOND 1 7 2 1 2 3 2 ar 3 3 4 ar 4 2 1 ar 5 4 5 ar 6 12 11 2 7 1 13 1 8 1 6 ar 9 11 10 1 10 11 13 am 11 9 10 2 12 9 8 1 13 5 6 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 8 21 1 22 8 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 13 26 1 @MOLECULE FDBF04805 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0464 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0822 3 C2 -1.1410 -0.6850 0.0090 C.2 1 UNK -0.0043 4 C3 -1.1210 -2.1550 0.0010 C.2 1 UNK 0.2340 5 O -0.0590 -2.7490 -0.0120 O.2 1 UNK -0.2711 6 N -2.2790 -2.8450 0.0090 N.am 1 UNK -0.3258 7 H 0.9859 1.8731 0.0027 H 1 UNK 0.0272 8 H1 -0.5190 1.8484 0.8901 H 1 UNK 0.0272 9 H2 -0.5351 1.8574 -0.8571 H 1 UNK 0.0272 10 H3 0.9026 -0.5079 -0.0089 H 1 UNK 0.0571 11 H4 -2.0417 -0.1813 0.0200 H 1 UNK 0.0666 12 H5 -3.1382 -2.3645 0.0195 H 1 UNK 0.1452 13 H6 -2.2655 -3.8294 0.0043 H 1 UNK 0.1452 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 4 6 am 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF04806 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0910 -0.6680 -1.1650 O.2 1 UNK -0.2930 2 C -0.1110 1.5020 0.0230 C.3 1 UNK -0.0021 3 C1 -0.0230 -0.0030 0.0060 C.2 1 UNK 0.1510 4 C2 0.1240 -0.6810 1.1580 C.2 1 UNK -0.0478 5 C3 0.3390 0.0190 2.3690 C.2 1 UNK -0.2341 6 O1 0.5040 1.2240 2.3540 O.co2 1 UNK -0.8413 7 O2 0.3600 -0.6510 3.5410 O.co2 1 UNK -0.8885 8 H -0.2252 1.8639 -0.9774 H 1 UNK 0.0309 9 H1 0.7833 1.9068 0.4489 H 1 UNK 0.0309 10 H2 -0.9536 1.8034 0.6096 H 1 UNK 0.0309 11 H3 0.0800 -1.7121 1.1590 H 1 UNK 0.0630 @BOND 1 1 3 2 2 3 2 1 3 3 4 0 4 4 5 2 5 6 5 ar 6 5 7 ar 7 2 8 1 8 2 9 1 9 2 10 1 10 4 11 1 @MOLECULE FDBF04807 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1110 1.5020 0.0230 C.3 1 UNK -0.0463 2 C1 -0.0230 -0.0030 0.0060 C.2 1 UNK -0.0804 3 C2 0.1240 -0.6810 1.1580 C.2 1 UNK 0.0183 4 C3 0.3390 0.0190 2.3690 C.2 1 UNK 0.3316 5 O 0.5040 1.2240 2.3540 O.2 1 UNK -0.2456 6 O1 0.3600 -0.6510 3.5410 O.3 1 UNK -0.4618 7 C4 0.5820 0.1190 4.7240 C.3 1 UNK 0.0900 8 C5 -0.7610 0.5910 5.2850 C.3 1 UNK -0.0306 9 H -0.2252 1.8639 -0.9774 H 1 UNK 0.0272 10 H1 0.7833 1.9068 0.4489 H 1 UNK 0.0272 11 H2 -0.9536 1.8034 0.6096 H 1 UNK 0.0272 12 H3 -0.0756 -0.5129 -0.8897 H 1 UNK 0.0571 13 H4 0.0800 -1.7121 1.1590 H 1 UNK 0.0685 14 H5 1.1883 0.9685 4.4881 H 1 UNK 0.0695 15 H6 1.0811 -0.4840 5.4535 H 1 UNK 0.0695 16 H7 -1.2602 1.1940 4.5555 H 1 UNK 0.0262 17 H8 -0.5947 1.1676 6.1709 H 1 UNK 0.0262 18 H9 -1.3674 -0.2585 5.5209 H 1 UNK 0.0262 @BOND 1 2 1 1 2 2 3 2 3 3 4 1 4 5 4 2 5 4 6 1 6 6 7 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 7 14 1 14 7 15 1 15 8 16 1 16 8 17 1 17 8 18 1 @MOLECULE FDBF04808 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2850 -0.7300 5.7510 C.ar 1 UNK -0.0476 2 C1 2.2150 -0.1600 6.6010 C.ar 1 UNK -0.0586 3 C2 2.8570 -0.9380 7.5460 C.ar 1 UNK -0.0615 4 C3 2.5750 -2.2880 7.6360 C.ar 1 UNK -0.0617 5 C4 1.6490 -2.8600 6.7830 C.ar 1 UNK -0.0615 6 C5 1.0040 -2.0810 5.8410 C.ar 1 UNK -0.0586 7 C6 0.5820 0.1190 4.7240 C.3 1 UNK -0.0305 8 C7 -0.7610 0.5910 5.2850 C.3 1 UNK -0.0613 9 H 2.4298 0.8469 6.5297 H 1 UNK 0.0620 10 H1 3.5466 -0.5110 8.1841 H 1 UNK 0.0618 11 H2 3.0557 -2.8695 8.3401 H 1 UNK 0.0618 12 H3 1.4396 -3.8683 6.8498 H 1 UNK 0.0618 13 H4 0.3126 -2.5076 5.2047 H 1 UNK 0.0620 14 H5 1.1883 0.9685 4.4881 H 1 UNK 0.0311 15 H6 0.4156 -0.4576 3.8382 H 1 UNK 0.0311 16 H7 -0.5947 1.1676 6.1708 H 1 UNK 0.0233 17 H8 -1.3673 -0.2585 5.5210 H 1 UNK 0.0233 18 H9 -1.2602 1.1939 4.5555 H 1 UNK 0.0233 @BOND 1 7 8 1 2 7 1 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 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 FDBF04809 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0910 -0.6680 -1.1650 O.2 1 UNK -0.2929 2 C -0.1110 1.5020 0.0230 C.3 1 UNK -0.0019 3 C1 -0.0230 -0.0030 0.0060 C.2 1 UNK 0.1549 4 C2 0.1240 -0.6810 1.1580 C.2 1 UNK 0.0021 5 C3 0.3390 0.0190 2.3690 C.2 1 UNK 0.0201 6 O1 0.5040 1.2240 2.3540 O.3 1 UNK -0.8007 7 O2 0.3600 -0.6510 3.5410 O.2 1 UNK -0.5124 8 C4 0.5820 0.1190 4.7240 C.3 1 UNK 0.0845 9 C5 -0.7610 0.5910 5.2850 C.3 1 UNK -0.0308 10 H -0.2252 1.8639 -0.9774 H 1 UNK 0.0309 11 H1 0.7833 1.9068 0.4489 H 1 UNK 0.0309 12 H2 -0.9536 1.8034 0.6096 H 1 UNK 0.0309 13 H3 0.0800 -1.7121 1.1590 H 1 UNK 0.0672 14 H4 1.1883 0.9685 4.4881 H 1 UNK 0.0693 15 H5 1.0811 -0.4840 5.4535 H 1 UNK 0.0693 16 H6 -1.2602 1.1940 4.5555 H 1 UNK 0.0262 17 H7 -0.5947 1.1676 6.1709 H 1 UNK 0.0262 18 H8 -1.3674 -0.2585 5.5209 H 1 UNK 0.0262 @BOND 1 1 3 2 2 3 2 1 3 3 4 0 4 4 5 2 5 6 5 0 6 5 7 1 7 7 8 1 8 8 9 1 9 2 10 1 10 2 11 1 11 2 12 1 12 4 13 1 13 8 14 1 14 8 15 1 15 9 16 1 16 9 17 1 17 9 18 1 @MOLECULE FDBF04810 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1110 1.5020 0.0230 C.3 1 UNK -0.0465 2 C1 -0.0230 -0.0030 0.0060 C.2 1 UNK -0.0854 3 C2 0.1240 -0.6810 1.1580 C.2 1 UNK -0.0435 4 C3 0.3390 0.0190 2.3690 C.2 1 UNK 0.0642 5 O 0.5040 1.2240 2.3540 O.co2 1 UNK -0.5452 6 O1 0.3600 -0.6510 3.5410 O.co2 1 UNK -0.5452 7 H -0.2252 1.8639 -0.9774 H 1 UNK 0.0272 8 H1 0.7833 1.9068 0.4489 H 1 UNK 0.0272 9 H2 -0.9536 1.8034 0.6096 H 1 UNK 0.0272 10 H3 -0.0756 -0.5129 -0.8897 H 1 UNK 0.0570 11 H4 0.0800 -1.7121 1.1590 H 1 UNK 0.0632 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 4 6 ar 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 @MOLECULE FDBF04811 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7070 -0.4900 -1.2380 C.ar 1 UNK -0.0602 2 C1 2.0240 -0.1360 -1.4660 C.ar 1 UNK -0.0398 3 C2 2.6750 -0.5860 -2.6000 C.ar 1 UNK 0.0830 4 C3 2.0020 -1.3830 -3.5150 C.ar 1 UNK 0.1476 5 C4 0.6790 -1.7320 -3.2850 C.ar 1 UNK -0.0180 6 C5 0.0350 -1.2840 -2.1480 C.ar 1 UNK -0.0582 7 Cl 4.3310 -0.1470 -2.8830 Cl 1 UNK -0.0797 8 O 2.6370 -1.8230 -4.6330 O.3 1 UNK -0.4249 9 P 2.2000 -1.0560 -5.9790 P.3 1 UNK 0.3963 10 O1 0.7270 -0.9260 -6.0160 O.3 1 UNK -0.3180 11 O2 2.6980 -1.8940 -7.2600 O.3 1 UNK -0.3054 12 C6 2.2900 -1.5900 -8.5960 C.3 1 UNK 0.0462 13 H 0.2250 -0.1608 -0.3869 H 1 UNK 0.0618 14 H1 2.5213 0.4642 -0.7897 H 1 UNK 0.0633 15 H2 0.1764 -2.3259 -3.9630 H 1 UNK 0.0655 16 H3 -0.9495 -1.5426 -1.9778 H 1 UNK 0.0619 17 H4 0.4635 -0.4638 -6.8271 H 1 UNK 0.2202 18 H5 2.7473 -2.2797 -9.2743 H 1 UNK 0.0529 19 H6 2.5917 -0.5936 -8.8431 H 1 UNK 0.0529 20 H7 1.2255 -1.6692 -8.6706 H 1 UNK 0.0529 @BOND 1 12 11 1 2 11 9 1 3 10 9 1 4 9 8 1 5 8 4 1 6 4 5 ar 7 4 3 ar 8 5 6 ar 9 7 3 1 10 3 2 ar 11 6 1 ar 12 2 1 ar 13 1 13 1 14 2 14 1 15 5 15 1 16 6 16 1 17 10 17 1 18 12 18 1 19 12 19 1 20 12 20 1 @MOLECULE FDBF04812 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6370 -1.8230 -4.6330 O.3 1 UNK -0.3122 2 P 2.2000 -1.0560 -5.9790 P.3 1 UNK 0.4050 3 O1 0.7270 -0.9260 -6.0160 O.2 1 UNK -0.2400 4 O2 2.6980 -1.8940 -7.2600 O.3 1 UNK -0.2997 5 C 2.2900 -1.5900 -8.5960 C.3 1 UNK 0.0469 6 N 2.8990 0.4750 -6.0040 N.3 1 UNK -0.2256 7 C1 4.3650 0.3850 -5.9680 C.3 1 UNK -0.0054 8 H 2.2343 -2.7053 -4.6184 H 1 UNK 0.2210 9 H1 2.7473 -2.2797 -9.2743 H 1 UNK 0.0529 10 H2 2.5917 -0.5936 -8.8431 H 1 UNK 0.0529 11 H3 1.2255 -1.6692 -8.6706 H 1 UNK 0.0529 12 H4 2.5771 1.0020 -5.1921 H 1 UNK 0.1332 13 H5 4.7094 -0.1670 -6.8175 H 1 UNK 0.0393 14 H6 4.6698 -0.1132 -5.0715 H 1 UNK 0.0393 15 H7 4.7834 1.3696 -5.9889 H 1 UNK 0.0393 @BOND 1 5 4 1 2 4 2 1 3 3 2 2 4 6 2 1 5 6 7 1 6 2 1 1 7 1 8 1 8 5 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBF04813 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3000 -2.1900 -3.0550 O.3 1 UNK -0.5068 2 C 1.8060 -3.4120 -3.3620 C.ar 1 UNK 0.1169 3 C1 0.9570 -4.4290 -3.7800 C.ar 1 UNK -0.0190 4 C2 1.4660 -5.6690 -4.0970 C.ar 1 UNK -0.0409 5 C3 2.8390 -5.9060 -3.9870 C.ar 1 UNK 0.0520 6 C4 3.6900 -4.8820 -3.5610 C.ar 1 UNK -0.0409 7 C5 3.1720 -3.6440 -3.2510 C.ar 1 UNK -0.0190 8 C6 3.3730 -7.1950 -4.3110 C.1 1 UNK 0.0992 9 N 3.7970 -8.2170 -4.5670 N.1 1 UNK -0.1909 10 H 0.3794 -2.0320 -3.1293 H 1 UNK 0.2921 11 H1 -0.0576 -4.2550 -3.8532 H 1 UNK 0.0654 12 H2 0.8351 -6.4212 -4.4150 H 1 UNK 0.0631 13 H3 4.7044 -5.0533 -3.4789 H 1 UNK 0.0631 14 H4 3.7991 -2.8874 -2.9358 H 1 UNK 0.0654 @BOND 1 9 8 3 2 8 5 1 3 4 5 ar 4 4 3 ar 5 5 6 ar 6 3 2 ar 7 6 7 ar 8 2 7 ar 9 2 1 1 10 1 10 1 11 3 11 1 12 4 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF04814 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8060 -3.4120 -3.3620 C.ar 1 UNK -0.0617 2 C1 0.9570 -4.4290 -3.7800 C.ar 1 UNK -0.0605 3 C2 1.4660 -5.6690 -4.0970 C.ar 1 UNK -0.0444 4 C3 2.8390 -5.9060 -3.9870 C.ar 1 UNK 0.0518 5 C4 3.6900 -4.8820 -3.5610 C.ar 1 UNK -0.0444 6 C5 3.1720 -3.6440 -3.2510 C.ar 1 UNK -0.0605 7 C6 3.3730 -7.1950 -4.3110 C.1 1 UNK 0.0992 8 N 3.7970 -8.2170 -4.5670 N.1 1 UNK -0.1909 9 H 1.4216 -2.4820 -3.1333 H 1 UNK 0.0618 10 H1 -0.0576 -4.2550 -3.8532 H 1 UNK 0.0618 11 H2 0.8351 -6.4212 -4.4150 H 1 UNK 0.0630 12 H3 4.7044 -5.0533 -3.4789 H 1 UNK 0.0630 13 H4 3.7991 -2.8874 -2.9358 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 7 8 3 9 1 9 1 10 2 10 1 11 3 11 1 12 5 12 1 13 6 13 1 @MOLECULE FDBF04815 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0020 -0.0040 0.0020 C.1 1 UNK 0.1795 2 N 0.0180 -1.1400 -0.0040 N.1 1 UNK -0.1795 3 C1 -0.0170 1.3730 0.0100 C.1 1 UNK 0.1795 4 N1 -0.0320 2.5090 0.0160 N.1 1 UNK -0.1795 @BOND 1 1 2 3 2 1 3 1 3 3 4 3 @MOLECULE FDBF04816 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0850 -4.8700 -5.1280 C.3 1 UNK 0.1156 2 C1 0.1820 -5.8460 -5.8850 C.3 1 UNK -0.0306 3 C2 1.3510 -3.6410 -5.9990 C.3 1 UNK -0.0306 4 C3 2.3610 -5.5290 -4.8070 C.1 1 UNK 0.0878 5 N 3.3460 -6.0380 -4.5590 N.1 1 UNK -0.1943 6 C4 -0.6980 -4.9300 -1.7910 C.3 1 UNK 0.0122 7 C5 0.0930 -5.3380 -3.0060 C.2 1 UNK 0.2111 8 N1 0.4240 -4.4550 -3.8870 N.am 1 UNK -0.2980 9 O 0.4560 -6.6270 -3.1740 O.2 1 UNK -0.2761 10 H 0.6644 -6.1489 -6.7908 H 1 UNK 0.0260 11 H1 -0.7455 -5.3662 -6.1181 H 1 UNK 0.0260 12 H2 -0.0044 -6.7055 -5.2755 H 1 UNK 0.0260 13 H3 1.8335 -3.9435 -6.9049 H 1 UNK 0.0260 14 H4 1.9823 -2.9584 -5.4694 H 1 UNK 0.0260 15 H5 0.4233 -3.1614 -6.2319 H 1 UNK 0.0260 16 H6 -0.8925 -3.8785 -1.8286 H 1 UNK 0.0322 17 H7 -0.1383 -5.1578 -0.9080 H 1 UNK 0.0322 18 H8 -1.6252 -5.4638 -1.7732 H 1 UNK 0.0322 19 H9 0.2327 -3.5028 -3.7257 H 1 UNK 0.1502 @BOND 1 3 1 1 2 2 1 1 3 1 4 1 4 1 8 1 5 4 5 3 6 8 7 am 7 9 7 2 8 7 6 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 6 18 1 18 8 19 1 @MOLECULE FDBF04817 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0850 -4.8700 -5.1280 C.3 1 UNK 0.0406 2 C1 0.1820 -5.8460 -5.8850 C.3 1 UNK -0.0498 3 C2 1.3510 -3.6410 -5.9990 C.3 1 UNK -0.0498 4 C3 2.3610 -5.5290 -4.8070 C.1 1 UNK 0.0653 5 N 3.3460 -6.0380 -4.5590 N.1 1 UNK -0.1963 6 H 0.6023 -4.5678 -4.2221 H 1 UNK 0.0448 7 H1 0.6642 -6.1486 -6.7910 H 1 UNK 0.0242 8 H2 -0.7457 -5.3663 -6.1177 H 1 UNK 0.0242 9 H3 -0.0040 -6.7057 -5.2757 H 1 UNK 0.0242 10 H4 1.8337 -3.9435 -6.9048 H 1 UNK 0.0242 11 H5 1.9821 -2.9583 -5.4693 H 1 UNK 0.0242 12 H6 0.4233 -3.1615 -6.2322 H 1 UNK 0.0242 @BOND 1 1 2 1 2 1 3 1 3 1 4 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 FDBF04818 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0224 1.9328 -0.3769 C.3 1 UNK -0.0228 2 C1 -2.8132 0.9211 -1.1743 C.3 1 UNK -0.0482 3 C2 -2.9969 2.3863 -1.4395 C.3 1 UNK -0.0482 4 C3 -0.5326 2.0669 -0.5819 C.3 1 UNK 0.0229 5 C4 0.1786 0.7622 -0.2195 C.3 1 UNK -0.0464 6 N -0.0433 3.1647 0.2359 N.am 1 UNK -0.3150 7 C5 1.0838 3.8749 -0.0916 C.2 1 UNK 0.2002 8 O 1.7533 3.7361 -1.0994 O.2 1 UNK -0.2795 9 H -2.3150 2.0492 0.6614 H 1 UNK 0.0319 10 H1 -3.6081 0.3889 -0.6637 H 1 UNK 0.0269 11 H2 -2.3061 0.3326 -1.9308 H 1 UNK 0.0269 12 H3 -3.9289 2.8404 -1.1227 H 1 UNK 0.0269 13 H4 -2.6185 2.7702 -2.3808 H 1 UNK 0.0269 14 H5 -0.3116 2.3008 -1.6302 H 1 UNK 0.0498 15 H6 -0.0043 0.4862 0.8251 H 1 UNK 0.0248 16 H7 1.2608 0.8445 -0.3619 H 1 UNK 0.0248 17 H8 -0.1774 -0.0637 -0.8450 H 1 UNK 0.0248 18 H9 -0.4743 3.3428 1.1323 H 1 UNK 0.1487 19 H10 1.3341 4.6221 0.6839 H 1 UNK 0.1251 @BOND 1 1 2 1 2 2 3 1 3 1 3 1 4 4 6 1 5 6 7 am 6 7 8 2 7 4 5 1 8 4 1 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 5 17 1 18 6 18 1 19 7 19 1 @MOLECULE FDBF04819 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4570 1.3327 0.1234 C.ar 1 UNK -0.0380 2 C1 -1.2831 0.2113 -0.0135 C.ar 1 UNK 0.0473 3 C2 -0.6818 -1.0567 -0.1371 C.ar 1 UNK 0.0404 4 C3 0.7085 -1.2003 -0.1240 C.ar 1 UNK -0.0276 5 C4 1.5103 -0.0725 0.0130 C.ar 1 UNK 0.0421 6 C5 0.9355 1.1899 0.1364 C.ar 1 UNK -0.0416 7 Cl 3.2222 -0.2362 0.0303 Cl 1 UNK -0.0835 8 Br -1.7271 -2.6357 -0.3272 Br 1 UNK -0.0483 9 N -2.6885 0.3028 -0.0325 N.am 1 UNK -0.2872 10 C6 -3.4736 1.4116 0.0727 C.2 1 UNK 0.2042 11 O -4.6974 1.3582 0.0414 O.2 1 UNK -0.2792 12 H -0.8563 2.3367 0.2224 H 1 UNK 0.0637 13 H1 1.1644 -2.1822 -0.2197 H 1 UNK 0.0644 14 H2 1.5648 2.0708 0.2434 H 1 UNK 0.0633 15 H3 -3.2107 -0.5621 -0.1373 H 1 UNK 0.1546 16 H4 -2.9414 2.3645 0.1886 H 1 UNK 0.1255 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 1 9 2 9 1 10 9 10 am 11 10 11 2 12 1 12 1 13 4 13 1 14 6 14 1 15 9 15 1 16 10 16 1 @MOLECULE FDBF04820 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1970 -4.0680 1.3290 C.2 1 UNK -0.0548 2 C1 1.3020 -5.1830 1.8080 C.2 1 UNK -0.0433 3 C2 2.0210 -6.2440 2.1460 C.2 1 UNK 0.0053 4 C3 3.4510 -6.0260 1.9570 C.2 1 UNK 0.1826 5 C4 3.6310 -4.6200 1.4240 C.2 1 UNK -0.0144 6 O 4.3340 -6.8250 2.1850 O.2 1 UNK -0.2876 7 C5 -0.2010 -5.1010 1.8920 C.3 1 UNK -0.0393 8 C6 1.4290 -7.5290 2.6650 C.3 1 UNK -0.0120 9 C7 1.9700 -7.8380 4.0800 C.3 1 UNK -0.0461 10 C8 2.0930 -9.3780 4.0310 C.3 1 UNK -0.0525 11 C9 2.2410 -9.7050 2.5630 C.3 1 UNK -0.0525 12 C10 1.8790 -8.6960 1.8180 C.3 1 UNK -0.0461 13 H 1.9088 -3.1314 1.0054 H 1 UNK 0.0621 14 H1 4.5125 -4.1417 1.1804 H 1 UNK 0.0656 15 H2 -0.5247 -4.1368 1.5597 H 1 UNK 0.0278 16 H3 -0.5103 -5.2515 2.9052 H 1 UNK 0.0278 17 H4 -0.6347 -5.8565 1.2707 H 1 UNK 0.0278 18 H5 0.3661 -7.4067 2.6547 H 1 UNK 0.0350 19 H6 1.2835 -7.5243 4.8384 H 1 UNK 0.0271 20 H7 2.8832 -7.3340 4.3184 H 1 UNK 0.0271 21 H8 2.9518 -9.7055 4.5789 H 1 UNK 0.0265 22 H9 1.2483 -9.8656 4.4710 H 1 UNK 0.0265 23 H10 3.2646 -9.9406 2.3589 H 1 UNK 0.0265 24 H11 1.6105 -10.5390 2.3353 H 1 UNK 0.0265 25 H12 1.0716 -9.0006 1.1853 H 1 UNK 0.0271 26 H13 2.7195 -8.3870 1.2323 H 1 UNK 0.0271 @BOND 1 1 5 2 2 1 2 1 3 5 4 1 4 2 7 1 5 2 3 2 6 12 11 1 7 12 8 1 8 4 3 1 9 4 6 2 10 3 8 1 11 11 10 1 12 8 9 1 13 10 9 1 14 1 13 1 15 5 14 1 16 7 15 1 17 7 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 12 25 1 27 12 26 1 @MOLECULE FDBF04821 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1970 -4.0680 1.3290 C.2 1 UNK -0.0551 2 C1 1.3020 -5.1830 1.8080 C.2 1 UNK -0.0467 3 C2 2.0210 -6.2440 2.1460 C.2 1 UNK -0.0120 4 C3 3.4510 -6.0260 1.9570 C.2 1 UNK 0.1792 5 C4 3.6310 -4.6200 1.4240 C.2 1 UNK -0.0147 6 O 4.3340 -6.8250 2.1850 O.2 1 UNK -0.2879 7 C5 -0.2010 -5.1010 1.8920 C.3 1 UNK -0.0396 8 H 1.9088 -3.1314 1.0054 H 1 UNK 0.0621 9 H1 1.6156 -7.1237 2.5021 H 1 UNK 0.0658 10 H2 4.5125 -4.1417 1.1804 H 1 UNK 0.0656 11 H3 -0.5247 -4.1368 1.5597 H 1 UNK 0.0278 12 H4 -0.5103 -5.2515 2.9052 H 1 UNK 0.0278 13 H5 -0.6347 -5.8565 1.2707 H 1 UNK 0.0278 @BOND 1 1 2 1 2 1 5 2 3 2 3 2 4 2 7 1 5 3 4 1 6 4 5 1 7 4 6 2 8 1 8 1 9 3 9 1 10 5 10 1 11 7 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF04822 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4290 -7.5290 2.6650 C.3 1 UNK -0.0531 2 C1 1.9700 -7.8380 4.0800 C.3 1 UNK -0.0531 3 C2 2.0930 -9.3780 4.0310 C.3 1 UNK -0.0531 4 C3 2.2410 -9.7050 2.5630 C.3 1 UNK -0.0531 5 C4 1.8790 -8.6960 1.8180 C.3 1 UNK -0.0531 6 H 1.8412 -6.6135 2.2952 H 1 UNK 0.0265 7 H1 0.3658 -7.4088 2.6558 H 1 UNK 0.0265 8 H2 1.2835 -7.5243 4.8384 H 1 UNK 0.0265 9 H3 2.8832 -7.3340 4.3184 H 1 UNK 0.0265 10 H4 1.2157 -9.8395 4.4337 H 1 UNK 0.0265 11 H5 2.9178 -9.7367 4.6106 H 1 UNK 0.0265 12 H6 1.6272 -10.5498 2.3295 H 1 UNK 0.0265 13 H7 3.2700 -9.9217 2.3651 H 1 UNK 0.0265 14 H8 2.7089 -8.3910 1.2153 H 1 UNK 0.0265 15 H9 1.0604 -9.0046 1.2019 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 FDBF04823 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0130 -2.4940 -2.4110 C.ar 1 UNK 0.1205 2 C1 0.1300 -3.1580 -2.8330 C.ar 1 UNK -0.0199 3 C2 0.1440 -4.5380 -2.8890 C.ar 1 UNK -0.0583 4 C3 -0.9830 -5.2580 -2.5370 C.ar 1 UNK -0.0615 5 C4 -2.1250 -4.5990 -2.1210 C.ar 1 UNK -0.0583 6 C5 -2.1420 -3.2190 -2.0570 C.ar 1 UNK -0.0199 7 C6 -2.0660 0.9990 -1.9020 C.3 1 UNK -0.0307 8 C7 -2.2390 -0.5210 -1.9060 C.3 1 UNK 0.0868 9 O -1.0280 -1.1370 -2.3490 O.3 1 UNK -0.4922 10 H 0.9686 -2.6214 -3.1047 H 1 UNK 0.0654 11 H1 0.9969 -5.0326 -3.1940 H 1 UNK 0.0619 12 H2 -0.9716 -6.2888 -2.5849 H 1 UNK 0.0618 13 H3 -2.9649 -5.1380 -1.8582 H 1 UNK 0.0619 14 H4 -2.9944 -2.7274 -1.7459 H 1 UNK 0.0654 15 H5 -2.9727 1.4603 -1.5703 H 1 UNK 0.0262 16 H6 -1.8365 1.3345 -2.8918 H 1 UNK 0.0262 17 H7 -1.2678 1.2654 -1.2411 H 1 UNK 0.0262 18 H8 -2.4685 -0.8565 -0.9162 H 1 UNK 0.0694 19 H9 -3.0372 -0.7874 -2.5669 H 1 UNK 0.0694 @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 9 8 1 8 5 6 ar 9 8 7 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 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 @MOLECULE FDBF04824 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0130 -2.4940 -2.4110 C.ar 1 UNK 0.1169 2 C1 0.1300 -3.1580 -2.8330 C.ar 1 UNK -0.0199 3 C2 0.1440 -4.5380 -2.8890 C.ar 1 UNK -0.0541 4 C3 -0.9830 -5.2580 -2.5370 C.ar 1 UNK -0.0326 5 C4 -2.1250 -4.5990 -2.1210 C.ar 1 UNK -0.0541 6 C5 -2.1420 -3.2190 -2.0570 C.ar 1 UNK -0.0199 7 C6 -0.9660 -6.7630 -2.6050 C.3 1 UNK 0.0703 8 C7 -0.7740 -7.4060 -3.9800 C.3 1 UNK 0.1343 9 C8 -2.1430 -7.4520 -3.2990 C.3 1 UNK -0.0013 10 Cl -0.5850 -6.3040 -5.3950 Cl 1 UNK -0.0995 11 Cl1 0.1700 -8.9410 -4.0570 Cl 1 UNK -0.0995 12 C9 -0.3520 -7.4610 -1.4190 C.2 1 UNK 0.0551 13 O 0.2660 -8.4870 -1.5750 O.co2 1 UNK -0.5488 14 O1 -0.4910 -6.9420 -0.1890 O.co2 1 UNK -0.5488 15 O2 -1.0280 -1.1370 -2.3490 O.3 1 UNK -0.5068 16 H 0.9686 -2.6214 -3.1047 H 1 UNK 0.0654 17 H1 0.9969 -5.0326 -3.1940 H 1 UNK 0.0622 18 H2 -2.9649 -5.1380 -1.8582 H 1 UNK 0.0622 19 H3 -2.9944 -2.7274 -1.7459 H 1 UNK 0.0654 20 H4 -2.5206 -8.3782 -2.9188 H 1 UNK 0.0307 21 H5 -3.1351 -7.1605 -3.5741 H 1 UNK 0.0307 22 H6 -0.2650 -0.6486 -2.5883 H 1 UNK 0.2921 @BOND 1 10 8 1 2 11 8 1 3 8 9 1 4 8 7 1 5 9 7 1 6 3 2 ar 7 3 4 ar 8 2 1 ar 9 7 4 1 10 7 12 1 11 4 5 ar 12 1 15 1 13 1 6 ar 14 5 6 ar 15 13 12 ar 16 12 14 ar 17 2 16 1 18 3 17 1 19 5 18 1 20 6 19 1 21 9 20 1 22 9 21 1 23 15 22 1 @MOLECULE FDBF04825 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9660 -6.7630 -2.6050 C.3 1 UNK 0.0340 2 C1 -0.7740 -7.4060 -3.9800 C.3 1 UNK 0.1270 3 C2 -2.1430 -7.4520 -3.2990 C.3 1 UNK -0.0088 4 Cl -0.5850 -6.3040 -5.3950 Cl 1 UNK -0.1002 5 Cl1 0.1700 -8.9410 -4.0570 Cl 1 UNK -0.1002 6 C3 -0.3520 -7.4610 -1.4190 C.2 1 UNK 0.0477 7 O 0.2660 -8.4870 -1.5750 O.co2 1 UNK -0.5494 8 O1 -0.4910 -6.9420 -0.1890 O.co2 1 UNK -0.5494 9 H -0.7938 -5.7906 -2.1930 H 1 UNK 0.0390 10 H1 -2.9525 -6.8685 -3.6851 H 1 UNK 0.0301 11 H2 -2.8297 -8.2280 -3.0323 H 1 UNK 0.0301 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 2 3 1 5 2 4 1 6 2 5 1 7 6 7 ar 8 6 8 ar 9 1 9 1 10 3 10 1 11 3 11 1 @MOLECULE FDBF04826 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.4040 1.0770 4.0440 N.am 1 UNK -0.2879 2 C -1.7860 0.2310 5.0220 C.2 1 UNK 0.2041 3 O -2.0280 -0.9310 4.7600 O.2 1 UNK -0.2792 4 C1 -1.6210 2.8980 1.8690 C.3 1 UNK -0.0380 5 C2 -1.2700 1.4470 1.6620 C.ar 1 UNK -0.0293 6 C3 -1.1720 0.5930 2.7530 C.ar 1 UNK 0.0361 7 C4 -0.8530 -0.7450 2.5580 C.ar 1 UNK -0.0402 8 C5 -0.6240 -1.2190 1.2810 C.ar 1 UNK -0.0600 9 C6 -0.7160 -0.3650 0.1970 C.ar 1 UNK -0.0614 10 C7 -1.0390 0.9660 0.3880 C.ar 1 UNK -0.0571 11 H -1.2885 2.0351 4.2389 H 1 UNK 0.1545 12 H1 -1.8729 0.5700 5.9928 H 1 UNK 0.1255 13 H2 -1.6505 3.3963 0.9226 H 1 UNK 0.0278 14 H3 -0.8825 3.3583 2.4916 H 1 UNK 0.0278 15 H4 -2.5792 2.9695 2.3397 H 1 UNK 0.0278 16 H5 -0.7872 -1.3837 3.3659 H 1 UNK 0.0636 17 H6 -0.3838 -2.2121 1.1355 H 1 UNK 0.0618 18 H7 -0.5433 -0.7216 -0.7559 H 1 UNK 0.0618 19 H8 -1.1076 1.6009 -0.4227 H 1 UNK 0.0621 @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 6 1 1 9 1 2 am 10 3 2 2 11 1 11 1 12 2 12 1 13 4 13 1 14 4 14 1 15 4 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF04827 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1260 -3.3600 6.6390 C.3 1 UNK 0.1158 2 C1 -3.9010 -4.0970 7.9610 C.3 1 UNK -0.0306 3 C2 -5.5890 -3.5060 6.2160 C.3 1 UNK -0.0306 4 C3 -3.2550 -3.9360 5.6010 C.1 1 UNK 0.0878 5 N -2.5830 -4.3810 4.8010 N.1 1 UNK -0.1943 6 C4 -1.9100 0.7170 6.4120 C.ar 1 UNK -0.0482 7 C5 -2.3080 -0.1620 7.4360 C.ar 1 UNK 0.0550 8 C6 -2.4160 0.3080 8.7430 C.ar 1 UNK 0.0531 9 C7 -2.1420 1.6350 9.0250 C.ar 1 UNK -0.0427 10 C8 -1.7560 2.4990 8.0160 C.ar 1 UNK -0.0603 11 C9 -1.6390 2.0490 6.7160 C.ar 1 UNK -0.0610 12 Cl -2.8990 -0.7680 10.0170 Cl 1 UNK -0.0828 13 C10 -2.6000 -1.5790 7.1290 C.2 1 UNK 0.2466 14 N1 -3.8070 -1.9400 6.8110 N.am 1 UNK -0.2937 15 O -1.6100 -2.5000 7.1790 O.2 1 UNK -0.2701 16 H -4.1339 -5.1338 7.8355 H 1 UNK 0.0260 17 H1 -4.5340 -3.6780 8.7151 H 1 UNK 0.0260 18 H2 -2.8778 -3.9946 8.2568 H 1 UNK 0.0260 19 H3 -5.7461 -2.9906 5.2916 H 1 UNK 0.0260 20 H4 -6.2218 -3.0868 6.9701 H 1 UNK 0.0260 21 H5 -5.8222 -4.5427 6.0905 H 1 UNK 0.0260 22 H6 -1.8194 0.3770 5.4418 H 1 UNK 0.0625 23 H7 -2.2261 1.9818 9.9933 H 1 UNK 0.0632 24 H8 -1.5541 3.4867 8.2365 H 1 UNK 0.0618 25 H9 -1.3506 2.7000 5.9690 H 1 UNK 0.0618 26 H10 -4.5073 -1.2595 6.6856 H 1 UNK 0.1505 @BOND 1 5 4 3 2 4 1 1 3 3 1 1 4 6 11 ar 5 6 7 ar 6 1 14 1 7 1 2 1 8 11 10 ar 9 14 13 am 10 13 15 2 11 13 7 1 12 7 8 ar 13 10 9 ar 14 8 9 ar 15 8 12 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 9 23 1 24 10 24 1 25 11 25 1 26 14 26 1 @MOLECULE FDBF04828 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.4040 1.0770 4.0440 N.am 1 UNK -0.2879 2 C -1.7860 0.2310 5.0220 C.2 1 UNK 0.2041 3 O -2.0280 -0.9310 4.7600 O.2 1 UNK -0.2792 4 C1 -1.6210 2.8980 1.8690 C.3 1 UNK -0.0379 5 C2 -1.2700 1.4470 1.6620 C.ar 1 UNK -0.0289 6 C3 -1.1720 0.5930 2.7530 C.ar 1 UNK 0.0361 7 C4 -0.8530 -0.7450 2.5580 C.ar 1 UNK -0.0399 8 C5 -0.6240 -1.2190 1.2810 C.ar 1 UNK -0.0543 9 C6 -0.7160 -0.3650 0.1970 C.ar 1 UNK -0.0166 10 C7 -1.0390 0.9660 0.3880 C.ar 1 UNK -0.0514 11 C8 -0.4660 -0.8860 -1.1940 C.3 1 UNK 0.1152 12 F -1.4840 -0.4460 -2.0470 F 1 UNK -0.2440 13 H -1.2885 2.0351 4.2389 H 1 UNK 0.1545 14 H1 -1.8729 0.5700 5.9928 H 1 UNK 0.1255 15 H2 -1.6505 3.3963 0.9226 H 1 UNK 0.0278 16 H3 -0.8825 3.3583 2.4916 H 1 UNK 0.0278 17 H4 -2.5792 2.9695 2.3397 H 1 UNK 0.0278 18 H5 -0.7872 -1.3837 3.3659 H 1 UNK 0.0636 19 H6 -0.3838 -2.2121 1.1355 H 1 UNK 0.0622 20 H7 -1.1076 1.6009 -0.4227 H 1 UNK 0.0624 21 H8 0.4767 -0.5229 -1.5468 H 1 UNK 0.0665 22 H9 -0.4525 -1.9558 -1.1770 H 1 UNK 0.0665 @BOND 1 12 11 1 2 11 9 1 3 9 10 ar 4 9 8 ar 5 10 5 ar 6 8 7 ar 7 5 4 1 8 5 6 ar 9 7 6 ar 10 6 1 1 11 1 2 am 12 3 2 2 13 1 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 10 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF04829 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9100 0.7170 6.4120 C.ar 1 UNK -0.0482 2 C1 -2.3080 -0.1620 7.4360 C.ar 1 UNK 0.0548 3 C2 -2.4160 0.3080 8.7430 C.ar 1 UNK 0.0531 4 C3 -2.1420 1.6350 9.0250 C.ar 1 UNK -0.0427 5 C4 -1.7560 2.4990 8.0160 C.ar 1 UNK -0.0603 6 C5 -1.6390 2.0490 6.7160 C.ar 1 UNK -0.0610 7 Cl -2.8990 -0.7680 10.0170 Cl 1 UNK -0.0828 8 C6 -2.6000 -1.5790 7.1290 C.2 1 UNK 0.2429 9 N -3.8070 -1.9400 6.8110 N.am 1 UNK -0.3253 10 O -1.6100 -2.5000 7.1790 O.2 1 UNK -0.2704 11 H -1.8194 0.3770 5.4418 H 1 UNK 0.0625 12 H1 -2.2261 1.9818 9.9933 H 1 UNK 0.0632 13 H2 -1.5541 3.4867 8.2365 H 1 UNK 0.0618 14 H3 -1.3506 2.7000 5.9690 H 1 UNK 0.0618 15 H4 -4.5276 -1.2702 6.7745 H 1 UNK 0.1453 16 H5 -4.0009 -2.8833 6.6066 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 3 7 1 7 4 5 ar 8 5 6 ar 9 8 9 am 10 8 10 2 11 1 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF04830 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0030 -1.5640 -1.2880 C.2 1 UNK -0.0687 2 C1 2.7910 -1.9450 -2.2650 C.2 1 UNK 0.0009 3 Cl 3.6050 -0.7580 -3.2360 Cl 1 UNK -0.0923 4 C2 0.2100 1.8800 -1.6380 C.3 1 UNK -0.0587 5 C3 0.3810 0.4540 -1.1090 C.3 1 UNK -0.0195 6 C4 1.0400 0.2830 0.2610 C.3 1 UNK 0.0110 7 C5 1.8040 -0.0970 -1.0090 C.3 1 UNK -0.0076 8 C6 -0.7330 -0.5260 -1.4840 C.3 1 UNK -0.0587 9 C7 0.5450 -0.8380 1.1380 C.2 1 UNK 0.0459 10 O -0.6420 -1.0270 1.2640 O.co2 1 UNK -0.5495 11 O1 1.4220 -1.6270 1.7780 O.co2 1 UNK -0.5495 12 H 1.5193 -2.2693 -0.7104 H 1 UNK 0.0584 13 H1 2.9271 -2.9499 -2.4564 H 1 UNK 0.0743 14 H2 -0.2611 1.8501 -2.5982 H 1 UNK 0.0235 15 H3 1.1695 2.3453 -1.7258 H 1 UNK 0.0235 16 H4 -0.3980 2.4415 -0.9598 H 1 UNK 0.0235 17 H5 1.2296 0.9254 1.0954 H 1 UNK 0.0372 18 H6 2.7503 0.1692 -1.4315 H 1 UNK 0.0355 19 H7 -1.1005 -0.2913 -2.4611 H 1 UNK 0.0235 20 H8 -1.5304 -0.4480 -0.7748 H 1 UNK 0.0235 21 H9 -0.3470 -1.5239 -1.4783 H 1 UNK 0.0235 @BOND 1 3 2 1 2 2 1 2 3 4 5 1 4 8 5 1 5 1 7 1 6 5 7 1 7 5 6 1 8 7 6 1 9 6 9 1 10 9 10 ar 11 9 11 ar 12 1 12 1 13 2 13 1 14 4 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 8 21 1 @MOLECULE FDBF04831 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9900 -3.4120 -2.5450 C.3 1 UNK 0.4275 2 F 2.2380 -4.1660 -1.6380 F 1 UNK -0.1651 3 F1 2.5740 -3.6990 -3.8490 F 1 UNK -0.1651 4 F2 4.3450 -3.7340 -2.4060 F 1 UNK -0.1651 5 C1 2.0030 -1.5640 -1.2880 C.2 1 UNK -0.0568 6 C2 2.7910 -1.9450 -2.2650 C.2 1 UNK 0.1170 7 Cl 3.6050 -0.7580 -3.2360 Cl 1 UNK -0.0794 8 C3 0.2100 1.8800 -1.6380 C.3 1 UNK -0.0587 9 C4 0.3810 0.4540 -1.1090 C.3 1 UNK -0.0195 10 C5 1.0400 0.2830 0.2610 C.3 1 UNK 0.0110 11 C6 1.8040 -0.0970 -1.0090 C.3 1 UNK -0.0071 12 C7 -0.7330 -0.5260 -1.4840 C.3 1 UNK -0.0587 13 C8 0.5450 -0.8380 1.1380 C.2 1 UNK 0.0459 14 O -0.6420 -1.0270 1.2640 O.co2 1 UNK -0.5495 15 O1 1.4220 -1.6270 1.7780 O.co2 1 UNK -0.5495 16 H 1.5193 -2.2693 -0.7104 H 1 UNK 0.0589 17 H1 -0.2611 1.8501 -2.5982 H 1 UNK 0.0235 18 H2 1.1695 2.3453 -1.7258 H 1 UNK 0.0235 19 H3 -0.3980 2.4415 -0.9598 H 1 UNK 0.0235 20 H4 1.2296 0.9254 1.0954 H 1 UNK 0.0372 21 H5 2.7503 0.1692 -1.4315 H 1 UNK 0.0355 22 H6 -1.1005 -0.2913 -2.4611 H 1 UNK 0.0235 23 H7 -1.5304 -0.4480 -0.7748 H 1 UNK 0.0235 24 H8 -0.3470 -1.5239 -1.4783 H 1 UNK 0.0235 @BOND 1 3 1 1 2 7 6 1 3 1 4 1 4 1 6 1 5 1 2 1 6 6 5 2 7 8 9 1 8 12 9 1 9 5 11 1 10 9 11 1 11 9 10 1 12 11 10 1 13 10 13 1 14 13 14 ar 15 13 15 ar 16 5 16 1 17 8 17 1 18 8 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 @MOLECULE FDBF04832 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2100 1.8800 -1.6380 C.3 1 UNK -0.0592 2 C1 0.3810 0.4540 -1.1090 C.3 1 UNK -0.0264 3 C2 1.0400 0.2830 0.2610 C.3 1 UNK 0.0042 4 C3 1.8040 -0.0970 -1.0090 C.3 1 UNK -0.0388 5 C4 -0.7330 -0.5260 -1.4840 C.3 1 UNK -0.0592 6 C5 0.5450 -0.8380 1.1380 C.2 1 UNK 0.0453 7 O -0.6420 -1.0270 1.2640 O.co2 1 UNK -0.5495 8 O1 1.4220 -1.6270 1.7780 O.co2 1 UNK -0.5495 9 H -0.8297 2.1322 -1.6539 H 1 UNK 0.0235 10 H1 0.6074 1.9427 -2.6295 H 1 UNK 0.0235 11 H2 0.7328 2.5620 -1.0004 H 1 UNK 0.0235 12 H3 1.2296 0.9254 1.0954 H 1 UNK 0.0366 13 H4 2.6321 0.4980 -1.3334 H 1 UNK 0.0277 14 H5 2.3003 -0.9783 -1.3582 H 1 UNK 0.0277 15 H6 -1.6683 -0.0073 -1.5168 H 1 UNK 0.0235 16 H7 -0.7831 -1.3058 -0.7530 H 1 UNK 0.0235 17 H8 -0.5265 -0.9502 -2.4444 H 1 UNK 0.0235 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 4 1 5 3 4 1 6 3 6 1 7 6 7 ar 8 6 8 ar 9 1 9 1 10 1 10 1 11 1 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 5 17 1 @MOLECULE FDBF04833 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6660 -1.0630 1.3500 O.3 1 UNK -0.3904 2 C 1.0080 -0.3790 -0.3340 C.ar 1 UNK -0.0521 3 C1 0.6840 -0.8180 0.9410 C.ar 1 UNK -0.0040 4 C2 1.4140 -0.3540 2.0190 C.ar 1 UNK 0.0346 5 N 2.4080 0.4950 1.8460 N.ar 1 UNK -0.2432 6 C3 2.7440 0.9350 0.6480 C.ar 1 UNK 0.1292 7 C4 2.0580 0.5140 -0.4780 C.ar 1 UNK -0.0245 8 Cl 4.0610 2.0530 0.4820 Cl 1 UNK -0.0620 9 C5 -0.4510 -1.7880 1.1480 C.3 1 UNK 0.0706 10 H -2.3966 -1.6870 1.4832 H 1 UNK 0.2098 11 H1 0.4795 -0.7096 -1.1564 H 1 UNK 0.0622 12 H2 1.1783 -0.6759 2.9708 H 1 UNK 0.0833 13 H3 2.3249 0.8606 -1.4127 H 1 UNK 0.0648 14 H4 -0.2502 -2.3940 2.0067 H 1 UNK 0.0608 15 H5 -0.5478 -2.4133 0.2851 H 1 UNK 0.0608 @BOND 1 7 2 ar 2 7 6 ar 3 2 3 ar 4 8 6 1 5 6 5 ar 6 3 9 1 7 3 4 ar 8 9 1 1 9 5 4 ar 10 1 10 1 11 2 11 1 12 4 12 1 13 7 13 1 14 9 14 1 15 9 15 1 @MOLECULE FDBF04834 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6660 -1.0630 1.3500 O.2 1 UNK -0.4916 2 C -2.8060 -1.7890 1.4440 C.2 1 UNK 0.1720 3 C1 -3.7880 -1.6700 0.4810 C.2 1 UNK 0.2001 4 C2 -4.9570 -2.4380 0.6010 C.2 1 UNK 0.4525 5 N -5.1040 -3.2660 1.6550 N.am 1 UNK -0.0349 6 N1 -4.0990 -3.3670 2.6230 N.2 1 UNK -0.0079 7 C3 -3.0020 -2.6660 2.5290 C.2 1 UNK 0.1368 8 O1 -5.8380 -2.3530 -0.2410 O.2 1 UNK -0.2105 9 Cl -3.5750 -0.5960 -0.8660 Cl 1 UNK -0.0691 10 C4 -0.4510 -1.7880 1.1480 C.3 1 UNK 0.0789 11 H -5.9242 -3.8032 1.7440 H 1 UNK 0.4829 12 H1 -2.2733 -2.7548 3.2544 H 1 UNK 0.0928 13 H2 0.3684 -1.1022 1.0916 H 1 UNK 0.0660 14 H3 -0.5146 -2.3435 0.2357 H 1 UNK 0.0660 15 H4 -0.2972 -2.4610 1.9655 H 1 UNK 0.0660 @BOND 1 9 3 1 2 8 4 2 3 3 4 1 4 3 2 2 5 4 5 am 6 10 1 1 7 1 2 1 8 2 7 1 9 5 6 1 10 7 6 2 11 5 11 1 12 7 12 1 13 10 13 1 14 10 14 1 15 10 15 1 @MOLECULE FDBF04835 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.2690 -4.0300 1.7810 C.ar 1 UNK 0.2333 2 C1 -6.7400 -4.7650 0.7010 C.ar 1 UNK 0.0315 3 C2 -7.8880 -5.5230 0.8310 C.ar 1 UNK 0.0655 4 C3 -8.5750 -5.5410 2.0340 C.ar 1 UNK 0.0597 5 C4 -8.1110 -4.8040 3.1090 C.ar 1 UNK -0.0357 6 C5 -6.9610 -4.0500 2.9860 C.ar 1 UNK 0.0132 7 Cl -10.0210 -6.4890 2.1920 Cl 1 UNK -0.0820 8 Cl1 -8.4730 -6.4490 -0.5160 Cl 1 UNK -0.0818 9 O -1.6660 -1.0630 1.3500 O.2 1 UNK -0.2844 10 C6 -2.8060 -1.7890 1.4440 C.2 1 UNK 0.2255 11 C7 -3.7880 -1.6700 0.4810 C.3 1 UNK 0.1420 12 C8 -4.9570 -2.4380 0.6010 C.3 1 UNK 0.1620 13 N -5.1040 -3.2660 1.6550 N.pl3 1 UNK -0.0342 14 N1 -4.0990 -3.3670 2.6230 N.3 1 UNK -0.0035 15 C9 -3.0020 -2.6660 2.5290 C.3 1 UNK 0.1421 16 O1 -5.8380 -2.3530 -0.2410 O.3 1 UNK -0.7735 17 Cl2 -3.5750 -0.5960 -0.8660 Cl 1 UNK -0.0744 18 H -6.2332 -4.7451 -0.1977 H 1 UNK 0.0699 19 H1 -8.6250 -4.8179 4.0038 H 1 UNK 0.0635 20 H2 -6.6153 -3.5013 3.7888 H 1 UNK 0.0684 21 H3 -2.2733 -2.7548 3.2544 H 1 UNK 0.0929 @BOND 1 17 11 1 2 8 3 1 3 16 12 0 4 11 12 1 5 11 10 1 6 12 13 1 7 2 3 ar 8 2 1 ar 9 3 4 ar 10 9 10 2 11 10 15 1 12 13 1 1 13 13 14 1 14 1 6 ar 15 4 7 1 16 4 5 ar 17 15 14 1 18 6 5 ar 19 2 18 1 20 5 19 1 21 6 20 1 22 15 21 1 @MOLECULE FDBF04836 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8060 -1.7890 1.4440 C.2 1 UNK -0.0120 2 C1 -3.7880 -1.6700 0.4810 C.2 1 UNK 0.1583 3 C2 -4.9570 -2.4380 0.6010 C.2 1 UNK 0.4472 4 N -5.1040 -3.2660 1.6550 N.am 1 UNK -0.0439 5 N1 -4.0990 -3.3670 2.6230 N.2 1 UNK 0.0187 6 C3 -3.0020 -2.6660 2.5290 C.2 1 UNK 0.0841 7 O -5.8380 -2.3530 -0.2410 O.2 1 UNK -0.2108 8 Cl -3.5750 -0.5960 -0.8660 Cl 1 UNK -0.0728 9 H -1.9353 -1.2399 1.3697 H 1 UNK 0.0650 10 H1 -5.9242 -3.8032 1.7440 H 1 UNK 0.4803 11 H2 -2.2733 -2.7548 3.2544 H 1 UNK 0.0861 @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 8 1 5 3 4 am 6 3 7 2 7 4 5 1 8 5 6 2 9 1 9 1 10 4 10 1 11 6 11 1 @MOLECULE FDBF04837 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0480 -1.1560 0.8110 C.ar 1 UNK -0.0575 2 C1 0.1590 -0.3780 0.0940 C.ar 1 UNK -0.0504 3 C2 0.6000 0.7650 -0.5470 C.ar 1 UNK -0.0575 4 C3 1.9310 1.1300 -0.4700 C.ar 1 UNK -0.0431 5 C4 2.8210 0.3510 0.2470 C.ar 1 UNK 0.0410 6 C5 2.3790 -0.7920 0.8880 C.ar 1 UNK -0.0431 7 Cl 4.4930 0.8090 0.3440 Cl 1 UNK -0.0835 8 C6 -1.2930 -0.7750 0.0100 C.3 1 UNK -0.0397 9 H 0.7179 -2.0090 1.2890 H 1 UNK 0.0621 10 H1 -0.0643 1.3454 -1.0827 H 1 UNK 0.0621 11 H2 2.2606 1.9835 -0.9474 H 1 UNK 0.0632 12 H3 3.0428 -1.3729 1.4236 H 1 UNK 0.0632 13 H4 -1.8247 -0.0595 -0.5819 H 1 UNK 0.0278 14 H5 -1.7119 -0.8056 0.9941 H 1 UNK 0.0278 15 H6 -1.3729 -1.7416 -0.4419 H 1 UNK 0.0278 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 8 2 1 5 2 1 ar 6 5 7 1 7 5 6 ar 8 1 6 ar 9 1 9 1 10 3 10 1 11 4 11 1 12 6 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF04838 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2930 -0.7750 0.0100 C.3 1 UNK -0.0180 2 C1 -1.9870 0.0550 -1.0720 C.3 1 UNK 0.1879 3 Cl -1.0700 -0.0850 -2.6180 Cl 1 UNK -0.0837 4 Cl1 -3.6660 -0.5560 -1.3120 Cl 1 UNK -0.0837 5 Cl2 -2.0430 1.7830 -0.5600 Cl 1 UNK -0.0837 6 H -1.2597 -1.8005 -0.2936 H 1 UNK 0.0270 7 H1 -1.8376 -0.6922 0.9273 H 1 UNK 0.0270 8 H2 -0.2964 -0.4128 0.1530 H 1 UNK 0.0270 @BOND 1 3 2 1 2 4 2 1 3 2 5 1 4 2 1 1 5 1 6 1 6 1 7 1 7 1 8 1 @MOLECULE FDBF04839 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9870 0.0550 -1.0720 C.3 1 UNK 0.1805 2 Cl -1.0700 -0.0850 -2.6180 Cl 1 UNK -0.0870 3 Cl1 -3.6660 -0.5560 -1.3120 Cl 1 UNK -0.0870 4 Cl2 -2.0430 1.7830 -0.5600 Cl 1 UNK -0.0870 5 H -1.5012 -0.5250 -0.3154 H 1 UNK 0.0806 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF04840 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2240 1.8440 0.0320 C.3 1 UNK -0.0275 2 C1 0.0950 0.3190 0.0070 C.3 1 UNK 0.1015 3 O 0.7590 -0.2670 1.1400 O.3 1 UNK -0.4885 4 C2 2.0510 -0.5430 0.8080 C.ar 1 UNK 0.1242 5 C3 2.2190 -0.5870 -0.5680 C.ar 1 UNK -0.0022 6 C4 0.8710 -0.2770 -1.1900 C.3 1 UNK 0.0127 7 C5 3.4490 -0.8740 -1.1200 C.ar 1 UNK -0.0550 8 C6 4.5370 -1.1150 -0.3020 C.ar 1 UNK -0.0613 9 C7 4.3880 -1.0680 1.0720 C.ar 1 UNK -0.0583 10 C8 3.1540 -0.7850 1.6310 C.ar 1 UNK -0.0197 11 H -0.3197 2.2343 0.8669 H 1 UNK 0.0265 12 H1 -0.1739 2.2505 -0.8743 H 1 UNK 0.0265 13 H2 1.2557 2.1133 0.1209 H 1 UNK 0.0265 14 H3 -0.9550 0.1153 -0.0230 H 1 UNK 0.0733 15 H4 0.9637 0.4326 -1.9855 H 1 UNK 0.0350 16 H5 0.3946 -1.1263 -1.6335 H 1 UNK 0.0350 17 H6 3.5578 -0.9090 -2.1456 H 1 UNK 0.0621 18 H7 5.4579 -1.3294 -0.7156 H 1 UNK 0.0618 19 H8 5.2005 -1.2447 1.6832 H 1 UNK 0.0619 20 H9 3.0483 -0.7527 2.6571 H 1 UNK 0.0654 @BOND 1 1 2 1 2 2 3 1 3 2 6 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 1 13 1 15 2 14 1 16 6 15 1 17 6 16 1 18 7 17 1 19 8 18 1 20 9 19 1 21 10 20 1 @MOLECULE FDBF04841 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2580 -4.3260 -1.2440 C.3 1 UNK -0.0184 2 S -2.9160 -4.8650 -1.7430 S.3 1 UNK -0.1675 3 C1 -2.8850 -6.6470 -1.4060 C.3 1 UNK -0.0184 4 H -1.1628 -3.2721 -1.4024 H 1 UNK 0.0340 5 H1 -0.5245 -4.8420 -1.8276 H 1 UNK 0.0340 6 H2 -1.1084 -4.5458 -0.2076 H 1 UNK 0.0340 7 H3 -3.8296 -7.0760 -1.6680 H 1 UNK 0.0340 8 H4 -2.6955 -6.8100 -0.3656 H 1 UNK 0.0340 9 H5 -2.1116 -7.1062 -1.9856 H 1 UNK 0.0340 @BOND 1 2 3 1 2 2 1 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 FDBF04842 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1850 -2.3950 -1.0770 O.3 1 UNK -0.3942 2 C -1.2580 -4.3260 -1.2440 C.3 1 UNK 0.0166 3 C1 -1.1210 -2.8190 -1.4700 C.3 1 UNK 0.0532 4 S -2.9160 -4.8650 -1.7430 S.3 1 UNK -0.1619 5 C2 -2.8850 -6.6470 -1.4060 C.3 1 UNK -0.0180 6 H 0.2716 -1.4396 -1.2204 H 1 UNK 0.2094 7 H1 -0.5246 -4.8421 -1.8277 H 1 UNK 0.0399 8 H2 -1.1088 -4.5458 -0.2075 H 1 UNK 0.0399 9 H3 -1.8542 -2.3028 -0.8862 H 1 UNK 0.0565 10 H4 -1.2704 -2.5989 -2.5064 H 1 UNK 0.0565 11 H5 -3.8296 -7.0760 -1.6680 H 1 UNK 0.0340 12 H6 -2.6955 -6.8100 -0.3656 H 1 UNK 0.0340 13 H7 -2.1116 -7.1062 -1.9856 H 1 UNK 0.0340 @BOND 1 4 5 1 2 4 2 1 3 3 2 1 4 3 1 1 5 1 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF04843 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9840 -2.1830 -2.6680 O.3 1 UNK -0.3942 2 C 3.3840 -2.0140 -2.4360 C.3 1 UNK 0.0529 3 C1 4.1490 -2.2330 -3.7430 C.3 1 UNK 0.0139 4 S 5.9260 -2.0180 -3.4470 S.3 1 UNK -0.1760 5 H 1.4998 -2.0440 -1.8391 H 1 UNK 0.2094 6 H1 3.5687 -1.0232 -2.0766 H 1 UNK 0.0565 7 H2 3.7127 -2.7254 -1.7075 H 1 UNK 0.0565 8 H3 3.9646 -3.2238 -4.1025 H 1 UNK 0.0396 9 H4 3.8203 -1.5221 -4.4721 H 1 UNK 0.0396 10 H5 6.3438 -2.9215 -2.5204 H 1 UNK 0.1017 @BOND 1 3 4 1 2 3 2 1 3 1 2 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 @MOLECULE FDBF04844 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3840 -2.0140 -2.4360 C.3 1 UNK -0.0562 2 C1 4.1490 -2.2330 -3.7430 C.3 1 UNK -0.0092 3 S 5.9260 -2.0180 -3.4470 S.3 1 UNK -0.1613 4 C2 6.6500 -2.3120 -5.0840 C.3 1 UNK -0.0092 5 C3 8.1710 -2.1660 -5.0020 C.3 1 UNK -0.0562 6 H 2.3360 -2.1408 -2.6106 H 1 UNK 0.0238 7 H1 3.5684 -1.0232 -2.0765 H 1 UNK 0.0238 8 H2 3.7127 -2.7249 -1.7069 H 1 UNK 0.0238 9 H3 3.9646 -3.2238 -4.1025 H 1 UNK 0.0374 10 H4 3.8203 -1.5221 -4.4721 H 1 UNK 0.0374 11 H5 6.4036 -3.3006 -5.4108 H 1 UNK 0.0374 12 H6 6.2600 -1.5990 -5.7800 H 1 UNK 0.0374 13 H7 8.5607 -2.8791 -4.3059 H 1 UNK 0.0238 14 H8 8.4173 -1.1773 -4.6754 H 1 UNK 0.0238 15 H9 8.5985 -2.3395 -5.9674 H 1 UNK 0.0238 @BOND 1 4 5 1 2 4 3 1 3 2 3 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 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF04845 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9840 -2.1830 -2.6680 O.3 1 UNK -0.3942 2 C 3.3840 -2.0140 -2.4360 C.3 1 UNK 0.0532 3 C1 4.1490 -2.2330 -3.7430 C.3 1 UNK 0.0169 4 S 5.9260 -2.0180 -3.4470 S.3 1 UNK -0.1588 5 C2 6.6500 -2.3120 -5.0840 C.3 1 UNK -0.0091 6 C3 8.1710 -2.1660 -5.0020 C.3 1 UNK -0.0562 7 H 1.4998 -2.0440 -1.8391 H 1 UNK 0.2094 8 H1 3.5687 -1.0232 -2.0766 H 1 UNK 0.0565 9 H2 3.7127 -2.7254 -1.7075 H 1 UNK 0.0565 10 H3 3.9646 -3.2238 -4.1025 H 1 UNK 0.0399 11 H4 3.8203 -1.5221 -4.4721 H 1 UNK 0.0399 12 H5 6.4036 -3.3006 -5.4108 H 1 UNK 0.0374 13 H6 6.2600 -1.5990 -5.7800 H 1 UNK 0.0374 14 H7 8.5607 -2.8791 -4.3059 H 1 UNK 0.0238 15 H8 8.4173 -1.1773 -4.6754 H 1 UNK 0.0238 16 H9 8.5985 -2.3395 -5.9674 H 1 UNK 0.0238 @BOND 1 5 6 1 2 5 4 1 3 3 4 1 4 3 2 1 5 1 2 1 6 1 7 1 7 2 8 1 8 2 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 FDBF04846 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.2370 -0.7490 -1.1960 S.3 1 UNK -0.1028 2 O 0.4270 -0.2720 -2.2610 O.3 1 UNK -0.2808 3 O1 2.6290 -0.4600 -1.1980 O.3 1 UNK -0.2808 4 C 0.6260 1.3540 0.4430 C.3 1 UNK -0.0462 5 C1 0.5300 -0.1720 0.3720 C.3 1 UNK 0.0550 6 H 0.7942 -0.5737 -3.1066 H 1 UNK 0.2417 7 H1 3.0210 -0.7635 -2.0317 H 1 UNK 0.2417 8 H2 0.2092 1.6950 1.3676 H 1 UNK 0.0245 9 H3 0.0834 1.7839 -0.3729 H 1 UNK 0.0245 10 H4 1.6526 1.6499 0.3839 H 1 UNK 0.0245 11 H5 1.0727 -0.6020 1.1878 H 1 UNK 0.0493 12 H6 -0.4964 -0.4683 0.4313 H 1 UNK 0.0493 @BOND 1 2 1 1 2 3 1 1 3 1 5 1 4 5 4 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 FDBF04847 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5710 -3.2190 -2.3240 C.3 1 UNK -0.0457 2 C1 1.0210 -2.5460 -1.0650 C.3 1 UNK 0.0629 3 S 1.2370 -0.7490 -1.1960 S.O2 1 UNK -0.0315 4 O 0.4270 -0.2720 -2.2610 O.2 1 UNK -0.1744 5 O1 2.6290 -0.4600 -1.1980 O.2 1 UNK -0.1744 6 C2 0.6260 1.3540 0.4430 C.3 1 UNK -0.0457 7 C3 0.5300 -0.1720 0.3720 C.3 1 UNK 0.0629 8 H 1.4436 -4.2786 -2.2467 H 1 UNK 0.0245 9 H1 2.6116 -2.9913 -2.4245 H 1 UNK 0.0245 10 H2 1.0424 -2.8578 -3.1814 H 1 UNK 0.0245 11 H3 1.5496 -2.9072 -0.2076 H 1 UNK 0.0497 12 H4 -0.0197 -2.7737 -0.9646 H 1 UNK 0.0497 13 H5 0.2092 1.6950 1.3676 H 1 UNK 0.0245 14 H6 0.0834 1.7839 -0.3729 H 1 UNK 0.0245 15 H7 1.6526 1.6499 0.3839 H 1 UNK 0.0245 16 H8 1.0727 -0.6020 1.1878 H 1 UNK 0.0497 17 H9 -0.4964 -0.4683 0.4313 H 1 UNK 0.0497 @BOND 1 1 2 1 2 4 3 2 3 5 3 2 4 3 2 1 5 3 7 1 6 7 6 1 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 6 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF04848 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0960 6.0050 -1.9700 C.3 1 UNK 0.0621 2 C1 6.5270 6.3780 -2.3610 C.3 1 UNK -0.0212 3 C2 5.9360 6.8900 -1.0460 C.3 1 UNK -0.0337 4 C3 7.5910 5.2820 -2.2770 C.3 1 UNK -0.0590 5 C4 6.7090 7.3890 -3.4950 C.3 1 UNK -0.0590 6 C5 1.3960 1.9890 -0.0010 C.2 1 UNK -0.0166 7 C6 2.2060 2.1660 1.1990 C.2 1 UNK 0.1600 8 C7 3.5540 2.7020 0.7650 C.3 1 UNK 0.0509 9 C8 3.4340 2.8220 -0.7650 C.3 1 UNK 0.1312 10 C9 2.0430 2.3460 -1.1010 C.2 1 UNK -0.0290 11 O 1.8650 1.9200 2.3380 O.2 1 UNK -0.2925 12 C10 1.4690 2.2840 -2.4930 C.3 1 UNK -0.0399 13 O1 3.6050 4.2040 -1.1770 O.3 1 UNK -0.4562 14 C11 4.8420 4.5850 -1.5310 C.2 1 UNK 0.3113 15 O2 5.7520 3.7910 -1.4980 O.2 1 UNK -0.2505 16 H 4.1368 6.0922 -2.4360 H 1 UNK 0.0419 17 H1 5.6963 7.9269 -0.9349 H 1 UNK 0.0279 18 H2 6.2284 6.8475 -0.0176 H 1 UNK 0.0279 19 H3 7.9135 5.0217 -3.2635 H 1 UNK 0.0235 20 H4 7.1774 4.4194 -1.7977 H 1 UNK 0.0235 21 H5 8.4262 5.6384 -1.7111 H 1 UNK 0.0235 22 H6 7.1283 6.8970 -4.3476 H 1 UNK 0.0235 23 H7 7.3667 8.1698 -3.1746 H 1 UNK 0.0235 24 H8 5.7593 7.8072 -3.7558 H 1 UNK 0.0235 25 H9 0.4295 1.6271 0.0058 H 1 UNK 0.0653 26 H10 3.7434 3.6576 1.2075 H 1 UNK 0.0384 27 H11 4.3637 2.0705 1.0656 H 1 UNK 0.0384 28 H12 4.1832 2.2466 -1.2675 H 1 UNK 0.0786 29 H13 2.1988 2.6288 -3.1954 H 1 UNK 0.0276 30 H14 0.5995 2.9051 -2.5482 H 1 UNK 0.0276 31 H15 1.2011 1.2741 -2.7237 H 1 UNK 0.0276 @BOND 1 5 2 1 2 12 10 1 3 2 4 1 4 2 1 1 5 2 3 1 6 1 14 1 7 1 3 1 8 14 15 2 9 14 13 1 10 13 9 1 11 10 9 1 12 10 6 2 13 9 8 1 14 6 7 1 15 8 7 1 16 7 11 2 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 5 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 8 26 1 28 8 27 1 29 9 28 1 30 12 29 1 31 12 30 1 32 12 31 1 @MOLECULE FDBF04849 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4680 0.0100 C.3 1 UNK -0.0363 2 C1 5.0960 6.0050 -1.9700 C.3 1 UNK 0.0621 3 C2 6.5270 6.3780 -2.3610 C.3 1 UNK -0.0212 4 C3 5.9360 6.8900 -1.0460 C.3 1 UNK -0.0337 5 C4 7.5910 5.2820 -2.2770 C.3 1 UNK -0.0590 6 C5 6.7090 7.3890 -3.4950 C.3 1 UNK -0.0590 7 C6 1.3960 1.9890 -0.0010 C.2 1 UNK -0.0055 8 C7 2.2060 2.1660 1.1990 C.2 1 UNK 0.1629 9 C8 3.5540 2.7020 0.7650 C.3 1 UNK 0.0512 10 C9 3.4340 2.8220 -0.7650 C.3 1 UNK 0.1315 11 C10 2.0430 2.3460 -1.1010 C.2 1 UNK -0.0261 12 O 1.8650 1.9200 2.3380 O.2 1 UNK -0.2923 13 C11 1.4690 2.2840 -2.4930 C.3 1 UNK -0.0397 14 O1 3.6050 4.2040 -1.1770 O.3 1 UNK -0.4562 15 C12 4.8420 4.5850 -1.5310 C.2 1 UNK 0.3113 16 O2 5.7520 3.7910 -1.4980 O.2 1 UNK -0.2505 17 H -0.3924 1.4312 -0.9917 H 1 UNK 0.0279 18 H1 -0.6330 2.1178 0.5969 H 1 UNK 0.0279 19 H2 -0.0327 0.4851 0.4326 H 1 UNK 0.0279 20 H3 4.1368 6.0922 -2.4360 H 1 UNK 0.0419 21 H4 5.6963 7.9269 -0.9349 H 1 UNK 0.0279 22 H5 6.2284 6.8475 -0.0176 H 1 UNK 0.0279 23 H6 7.9135 5.0217 -3.2635 H 1 UNK 0.0235 24 H7 7.1774 4.4194 -1.7977 H 1 UNK 0.0235 25 H8 8.4262 5.6384 -1.7111 H 1 UNK 0.0235 26 H9 7.1283 6.8970 -4.3476 H 1 UNK 0.0235 27 H10 7.3667 8.1698 -3.1746 H 1 UNK 0.0235 28 H11 5.7593 7.8072 -3.7558 H 1 UNK 0.0235 29 H12 3.7434 3.6576 1.2075 H 1 UNK 0.0385 30 H13 4.3637 2.0705 1.0656 H 1 UNK 0.0385 31 H14 4.1832 2.2466 -1.2675 H 1 UNK 0.0786 32 H15 2.1988 2.6288 -3.1954 H 1 UNK 0.0276 33 H16 0.5995 2.9051 -2.5482 H 1 UNK 0.0276 34 H17 1.2011 1.2741 -2.7237 H 1 UNK 0.0276 @BOND 1 6 3 1 2 13 11 1 3 3 5 1 4 3 2 1 5 3 4 1 6 2 15 1 7 2 4 1 8 15 16 2 9 15 14 1 10 14 10 1 11 11 10 1 12 11 7 2 13 10 9 1 14 7 1 1 15 7 8 1 16 9 8 1 17 8 12 2 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 4 21 1 23 4 22 1 24 5 23 1 25 5 24 1 26 5 25 1 27 6 26 1 28 6 27 1 29 6 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 13 32 1 34 13 33 1 35 13 34 1 @MOLECULE FDBF04850 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8280 -2.0780 -4.4870 C.3 1 UNK -0.0221 2 C1 -0.0600 -3.3210 -4.3940 C.3 1 UNK -0.0194 3 C2 1.7310 -2.1870 -5.7170 C.3 1 UNK -0.0194 4 C3 1.6910 -1.9720 -3.2280 C.3 1 UNK -0.0194 5 N -0.0140 -0.8840 -4.6030 N.4 1 UNK 0.2223 6 H -0.6634 -3.3949 -5.2745 H 1 UNK 0.0287 7 H1 -0.6919 -3.2443 -3.5340 H 1 UNK 0.0287 8 H2 0.5545 -4.1928 -4.3085 H 1 UNK 0.0287 9 H3 1.1272 -2.2611 -6.5973 H 1 UNK 0.0287 10 H4 2.3460 -3.0585 -5.6319 H 1 UNK 0.0287 11 H5 2.3514 -1.3177 -5.7822 H 1 UNK 0.0287 12 H6 2.3118 -1.1029 -3.2932 H 1 UNK 0.0287 13 H7 2.3056 -2.8437 -3.1424 H 1 UNK 0.0287 14 H8 1.0592 -1.8953 -2.3679 H 1 UNK 0.0287 15 H9 -0.5896 -0.9541 -5.4422 H 1 UNK 0.1999 16 H10 0.5776 -0.0554 -4.6647 H 1 UNK 0.1999 17 H11 -0.6161 -0.8115 -3.7828 H 1 UNK 0.1999 @BOND 1 3 1 1 2 5 1 1 3 1 2 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 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 FDBF04851 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5463 1.1010 -0.1762 C.ar 1 UNK -0.0405 2 C1 -1.0868 -0.1778 0.0039 C.ar 1 UNK 0.0313 3 C2 -0.2235 -1.2721 0.1001 C.ar 1 UNK -0.0405 4 C3 1.1606 -1.0874 0.0163 C.ar 1 UNK -0.0600 5 C4 1.6898 0.1886 -0.1633 C.ar 1 UNK -0.0616 6 C5 0.8361 1.2840 -0.2595 C.ar 1 UNK -0.0600 7 N -2.4880 -0.2806 0.0768 N.am 1 UNK -0.3146 8 C6 -3.2339 -1.4114 0.2484 C.2 1 UNK 0.0388 9 S -4.8978 -1.3266 0.3058 S.2 1 UNK -0.0439 10 H -1.1924 1.9718 -0.2542 H 1 UNK 0.0636 11 H1 -0.5882 -2.2834 0.2397 H 1 UNK 0.0636 12 H2 1.8262 -1.9440 0.0915 H 1 UNK 0.0618 13 H3 2.7659 0.3283 -0.2283 H 1 UNK 0.0618 14 H4 1.2448 2.2815 -0.3996 H 1 UNK 0.0618 15 H5 -3.0255 0.5762 -0.0071 H 1 UNK 0.1521 16 H6 -2.6753 -2.3513 0.3431 H 1 UNK 0.0865 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 2 7 1 8 7 8 1 9 8 9 2 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 @MOLECULE FDBF04852 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6870 -2.4230 1.6390 C.3 1 UNK 0.0115 2 N 1.2530 -2.3500 2.9880 N.am 1 UNK -0.2372 3 C1 1.1280 -1.2930 3.8100 C.2 1 UNK 0.2536 4 C2 1.8280 -1.5960 5.0760 C.ar 1 UNK 0.0494 5 C3 2.3660 -2.8890 4.9200 C.ar 1 UNK 0.0494 6 C4 1.9710 -3.3310 3.5660 C.2 1 UNK 0.2536 7 O 2.2470 -4.3990 3.0590 O.2 1 UNK -0.2695 8 C5 3.0950 -3.4620 5.9500 C.ar 1 UNK -0.0489 9 C6 3.2890 -2.7590 7.1280 C.ar 1 UNK -0.0610 10 C7 2.7610 -1.4900 7.2820 C.ar 1 UNK -0.0610 11 C8 2.0310 -0.9040 6.2600 C.ar 1 UNK -0.0489 12 O1 0.5380 -0.2630 3.5560 O.2 1 UNK -0.2695 13 H 0.9307 -3.3682 1.2006 H 1 UNK 0.0434 14 H1 1.0934 -1.6360 1.0386 H 1 UNK 0.0434 15 H2 -0.3765 -2.3181 1.6923 H 1 UNK 0.0434 16 H3 3.4917 -4.4083 5.8400 H 1 UNK 0.0625 17 H4 3.8312 -3.1851 7.8958 H 1 UNK 0.0618 18 H5 2.9116 -0.9759 8.1641 H 1 UNK 0.0618 19 H6 1.6401 0.0436 6.3799 H 1 UNK 0.0625 @BOND 1 1 2 1 2 2 6 am 3 2 3 am 4 7 6 2 5 12 3 2 6 6 5 1 7 3 4 1 8 5 4 ar 9 5 8 ar 10 4 11 ar 11 8 9 ar 12 11 10 ar 13 9 10 ar 14 1 13 1 15 1 14 1 16 1 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 11 19 1 @MOLECULE FDBF04853 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6870 -2.4230 1.6390 C.3 1 UNK 0.0041 2 C1 -0.6450 -3.1760 1.6840 C.3 1 UNK 0.0314 3 Cl -0.3470 -4.8950 2.1370 Cl 1 UNK -0.1246 4 S 1.8390 -3.2980 0.5450 S.3 1 UNK -0.1771 5 H 0.5246 -1.4328 1.2675 H 1 UNK 0.0385 6 H1 1.1008 -2.3707 2.6244 H 1 UNK 0.0385 7 H2 -1.1101 -3.1362 0.7212 H 1 UNK 0.0437 8 H3 -1.2876 -2.7219 2.4091 H 1 UNK 0.0437 9 H4 1.3129 -3.3644 -0.7074 H 1 UNK 0.1017 @BOND 1 4 1 1 2 1 2 1 3 2 3 1 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 8 4 9 1 @MOLECULE FDBF04854 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6870 -2.4230 1.6390 C.3 1 UNK 0.0364 2 C1 -0.6450 -3.1760 1.6840 C.3 1 UNK 0.0389 3 Cl -0.3470 -4.8950 2.1370 Cl 1 UNK -0.1238 4 N 1.2530 -2.3500 2.9880 N.am 1 UNK -0.2330 5 C2 1.1280 -1.2930 3.8100 C.2 1 UNK 0.2539 6 C3 1.8280 -1.5960 5.0760 C.ar 1 UNK 0.0494 7 C4 2.3660 -2.8890 4.9200 C.ar 1 UNK 0.0494 8 C5 1.9710 -3.3310 3.5660 C.2 1 UNK 0.2539 9 O 2.2470 -4.3990 3.0590 O.2 1 UNK -0.2695 10 C6 3.0950 -3.4620 5.9500 C.ar 1 UNK -0.0489 11 C7 3.2890 -2.7590 7.1280 C.ar 1 UNK -0.0610 12 C8 2.7610 -1.4900 7.2820 C.ar 1 UNK -0.0610 13 C9 2.0310 -0.9040 6.2600 C.ar 1 UNK -0.0489 14 O1 0.5380 -0.2630 3.5560 O.2 1 UNK -0.2695 15 H 0.5246 -1.4332 1.2664 H 1 UNK 0.0481 16 H1 1.3671 -2.9399 0.9946 H 1 UNK 0.0481 17 H2 -1.1101 -3.1362 0.7212 H 1 UNK 0.0445 18 H3 -1.2876 -2.7219 2.4091 H 1 UNK 0.0445 19 H4 3.4917 -4.4083 5.8400 H 1 UNK 0.0625 20 H5 3.8312 -3.1851 7.8958 H 1 UNK 0.0618 21 H6 2.9116 -0.9759 8.1641 H 1 UNK 0.0618 22 H7 1.6401 0.0436 6.3799 H 1 UNK 0.0625 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 4 8 am 5 4 5 am 6 9 8 2 7 14 5 2 8 8 7 1 9 5 6 1 10 7 6 ar 11 7 10 ar 12 6 13 ar 13 10 11 ar 14 13 12 ar 15 11 12 ar 16 1 15 1 17 1 16 1 18 2 17 1 19 2 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 13 22 1 @MOLECULE FDBF04855 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2530 -2.3500 2.9880 N.am 1 UNK -0.2483 2 C 1.1280 -1.2930 3.8100 C.2 1 UNK 0.2512 3 C1 1.8280 -1.5960 5.0760 C.ar 1 UNK 0.0492 4 C2 2.3660 -2.8890 4.9200 C.ar 1 UNK 0.0492 5 C3 1.9710 -3.3310 3.5660 C.2 1 UNK 0.2512 6 O 2.2470 -4.3990 3.0590 O.2 1 UNK -0.2698 7 C4 3.0950 -3.4620 5.9500 C.ar 1 UNK -0.0489 8 C5 3.2890 -2.7590 7.1280 C.ar 1 UNK -0.0610 9 C6 2.7610 -1.4900 7.2820 C.ar 1 UNK -0.0610 10 C7 2.0310 -0.9040 6.2600 C.ar 1 UNK -0.0489 11 O1 0.5380 -0.2630 3.5560 O.2 1 UNK -0.2698 12 H 0.8698 -2.3998 2.0825 H 1 UNK 0.1581 13 H1 3.4917 -4.4083 5.8400 H 1 UNK 0.0625 14 H2 3.8312 -3.1851 7.8958 H 1 UNK 0.0618 15 H3 2.9116 -0.9759 8.1641 H 1 UNK 0.0618 16 H4 1.6401 0.0436 6.3799 H 1 UNK 0.0625 @BOND 1 1 2 am 2 1 5 am 3 2 3 1 4 2 11 2 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 2 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 1 12 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 @MOLECULE FDBF04856 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2560 -1.9840 -2.2460 C.2 1 UNK 0.2430 2 N 3.9840 -2.9990 -1.7940 N.am 1 UNK -0.1687 3 C1 5.2230 -2.8110 -1.3870 C.2 1 UNK 0.1087 4 N1 5.7850 -1.6190 -1.4000 N.2 1 UNK -0.2469 5 C2 5.1210 -0.5570 -1.8320 C.2 1 UNK 0.0261 6 C3 3.8200 -0.7090 -2.2730 C.3 1 UNK 0.0642 7 C4 5.7760 0.8000 -1.8410 C.3 1 UNK -0.0258 8 O 1.9840 -2.1830 -2.6680 O.2 1 UNK -0.2733 9 H 5.7683 -3.6193 -1.0488 H 1 UNK 0.1019 10 H1 3.2045 -0.0778 -1.6667 H 1 UNK 0.0420 11 H2 3.8641 -0.4625 -3.3133 H 1 UNK 0.0420 12 H3 5.0877 1.5258 -2.2209 H 1 UNK 0.0289 13 H4 6.6453 0.7723 -2.4643 H 1 UNK 0.0289 14 H5 6.0602 1.0655 -0.8442 H 1 UNK 0.0289 @BOND 1 8 1 2 2 6 1 1 3 6 5 1 4 1 2 1 5 7 5 1 6 5 4 2 7 2 3 2 8 4 3 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 @MOLECULE FDBF04857 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0170 -3.9900 -0.8880 C.3 1 UNK 0.0133 2 C1 5.3050 -4.6120 0.3150 C.3 1 UNK -0.0557 3 C2 6.1400 -5.0310 -2.0020 C.3 1 UNK -0.0557 4 C3 3.2560 -1.9840 -2.2460 C.ar 1 UNK 0.0313 5 N 3.9840 -2.9990 -1.7940 N.ar 1 UNK -0.2400 6 C4 5.2230 -2.8110 -1.3870 C.ar 1 UNK 0.1318 7 N1 5.7850 -1.6190 -1.4000 N.ar 1 UNK -0.2370 8 C5 5.1210 -0.5570 -1.8320 C.ar 1 UNK 0.0417 9 C6 3.8200 -0.7090 -2.2730 C.ar 1 UNK -0.0225 10 C7 5.7760 0.8000 -1.8410 C.3 1 UNK -0.0222 11 H 6.9933 -3.6641 -0.5955 H 1 UNK 0.0374 12 H1 4.3288 -4.9379 0.0223 H 1 UNK 0.0236 13 H2 5.2192 -3.8839 1.0943 H 1 UNK 0.0236 14 H3 5.8691 -5.4492 0.6696 H 1 UNK 0.0236 15 H4 5.1639 -5.3571 -2.2948 H 1 UNK 0.0236 16 H5 6.7042 -5.8681 -1.6472 H 1 UNK 0.0236 17 H6 6.6379 -4.5960 -2.8433 H 1 UNK 0.0236 18 H7 2.2888 -2.1366 -2.5719 H 1 UNK 0.0831 19 H8 3.2793 0.1012 -2.6139 H 1 UNK 0.0650 20 H9 5.0877 1.5258 -2.2209 H 1 UNK 0.0293 21 H10 6.6453 0.7723 -2.4643 H 1 UNK 0.0293 22 H11 6.0602 1.0655 -0.8442 H 1 UNK 0.0293 @BOND 1 9 4 ar 2 9 8 ar 3 4 5 ar 4 3 1 1 5 10 8 1 6 8 7 ar 7 5 6 ar 8 7 6 ar 9 6 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 4 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF04858 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0170 -3.9900 -0.8880 C.3 1 UNK 0.0608 2 C1 5.3050 -4.6120 0.3150 C.3 1 UNK -0.0515 3 C2 6.1400 -5.0310 -2.0020 C.3 1 UNK -0.0515 4 C3 3.2560 -1.9840 -2.2460 C.2 1 UNK 0.3507 5 N 3.9840 -2.9990 -1.7940 N.am 1 UNK 0.0269 6 C4 5.2230 -2.8110 -1.3870 C.2 1 UNK 0.3378 7 N1 5.7850 -1.6190 -1.4000 N.2 1 UNK -0.0508 8 C5 5.1210 -0.5570 -1.8320 C.2 1 UNK 0.1388 9 C6 3.8200 -0.7090 -2.2730 C.3 1 UNK 0.1127 10 C7 5.7760 0.8000 -1.8410 C.3 1 UNK -0.0018 11 O 1.9840 -2.1830 -2.6680 O.2 1 UNK -0.2431 12 H 6.9933 -3.6641 -0.5955 H 1 UNK 0.0419 13 H1 4.3288 -4.9379 0.0223 H 1 UNK 0.0238 14 H2 5.2192 -3.8839 1.0943 H 1 UNK 0.0238 15 H3 5.8691 -5.4492 0.6696 H 1 UNK 0.0238 16 H4 5.1639 -5.3571 -2.2948 H 1 UNK 0.0238 17 H5 6.7042 -5.8681 -1.6472 H 1 UNK 0.0238 18 H6 6.6379 -4.5960 -2.8433 H 1 UNK 0.0238 19 H7 3.2045 -0.0778 -1.6667 H 1 UNK 0.0466 20 H8 3.8641 -0.4625 -3.3133 H 1 UNK 0.0466 21 H9 5.0877 1.5258 -2.2209 H 1 UNK 0.0311 22 H10 6.6453 0.7723 -2.4643 H 1 UNK 0.0311 23 H11 6.0602 1.0655 -0.8442 H 1 UNK 0.0311 @BOND 1 11 4 2 2 9 4 1 3 9 8 1 4 4 5 1 5 3 1 1 6 10 8 1 7 8 7 2 8 5 6 2 9 7 6 1 10 6 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 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF04859 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2560 -1.9840 -2.2460 C.ar 1 UNK 0.0310 2 N 3.9840 -2.9990 -1.7940 N.ar 1 UNK -0.2437 3 C1 5.2230 -2.8110 -1.3870 C.ar 1 UNK 0.1162 4 N1 5.7850 -1.6190 -1.4000 N.ar 1 UNK -0.2406 5 C2 5.1210 -0.5570 -1.8320 C.ar 1 UNK 0.0414 6 C3 3.8200 -0.7090 -2.2730 C.ar 1 UNK -0.0225 7 C4 5.7760 0.8000 -1.8410 C.3 1 UNK -0.0223 8 H 2.2888 -2.1366 -2.5719 H 1 UNK 0.0830 9 H1 5.7683 -3.6193 -1.0488 H 1 UNK 0.1047 10 H2 3.2793 0.1012 -2.6139 H 1 UNK 0.0650 11 H3 6.7748 0.7164 -1.4663 H 1 UNK 0.0292 12 H4 5.2174 1.4698 -1.2211 H 1 UNK 0.0292 13 H5 5.8010 1.1774 -2.8419 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 5 7 1 8 1 8 1 9 3 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF04860 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8900 -2.5600 -0.2450 C.ar 1 UNK -0.0433 2 C1 1.6000 -2.7460 -1.5900 C.ar 1 UNK 0.0431 3 C2 2.6270 -2.9090 -2.5010 C.ar 1 UNK -0.0131 4 C3 3.9410 -2.8980 -2.0720 C.ar 1 UNK 0.1276 5 C4 4.2310 -2.7180 -0.7320 C.ar 1 UNK -0.0314 6 C5 3.2090 -2.5490 0.1820 C.ar 1 UNK -0.0582 7 Cl -0.0510 -2.7610 -2.1290 Cl 1 UNK -0.0835 8 N 5.0380 -3.0780 -3.0480 N.pl3 1 UNK 0.0565 9 O 6.1970 -3.0680 -2.6710 O.2 1 UNK -0.1261 10 O1 4.7840 -3.2370 -4.2280 O.2 1 UNK -0.1261 11 H 1.1252 -2.4302 0.4356 H 1 UNK 0.0632 12 H1 2.4125 -3.0390 -3.5021 H 1 UNK 0.0655 13 H2 5.2128 -2.7099 -0.4141 H 1 UNK 0.0640 14 H3 3.4271 -2.4147 1.1817 H 1 UNK 0.0619 @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 8 1 8 5 6 ar 9 8 9 2 10 8 10 2 11 1 11 1 12 3 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF04861 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3350 0.8390 2.6110 C.3 1 UNK 0.1434 2 C1 -0.0210 1.5240 0.0170 C.3 1 UNK -0.0270 3 C2 0.0020 0.0170 -0.0040 C.ar 1 UNK 0.0921 4 C3 0.1250 -0.7850 1.1220 C.ar 1 UNK 0.4553 5 N -0.0820 -2.1110 0.9880 N.ar 1 UNK -0.0721 6 C4 -0.0810 -2.7010 -0.2080 C.ar 1 UNK 0.1866 7 C5 -0.0850 -1.9650 -1.3530 C.ar 1 UNK 0.0034 8 C6 -0.0740 -0.5810 -1.2580 C.ar 1 UNK -0.0405 9 C7 -0.3390 -2.8860 2.0770 C.2 1 UNK 0.4136 10 C8 -0.3330 -2.3310 3.3440 C.3 1 UNK 0.1987 11 C9 0.0240 -0.9660 3.4730 C.2 1 UNK 0.4016 12 N1 0.4690 -0.3130 2.3660 N.am 1 UNK -0.0808 13 O -0.0240 -0.4010 4.5460 O.2 1 UNK -0.2184 14 O1 -0.6050 -4.2030 1.9270 O.2 1 UNK -0.2172 15 H 1.6237 1.2733 1.6767 H 1 UNK 0.0989 16 H1 2.2083 0.5222 3.1420 H 1 UNK 0.0989 17 H2 0.8069 1.5647 3.1936 H 1 UNK 0.0989 18 H3 -0.1244 1.8931 -0.9820 H 1 UNK 0.0282 19 H4 0.8920 1.8888 0.4393 H 1 UNK 0.0282 20 H5 -0.8469 1.8599 0.6086 H 1 UNK 0.0282 21 H6 -0.0771 -3.7313 -0.2663 H 1 UNK 0.1384 22 H7 -0.0960 -2.4282 -2.2752 H 1 UNK 0.0677 23 H8 -0.1218 -0.0003 -2.1097 H 1 UNK 0.0626 24 H9 0.3561 -2.8969 3.9355 H 1 UNK 0.0556 25 H10 -1.3557 -2.3693 3.6562 H 1 UNK 0.0556 @BOND 1 7 8 ar 2 7 6 ar 3 8 3 ar 4 6 5 ar 5 3 2 1 6 3 4 ar 7 5 4 ar 8 5 9 am 9 4 12 1 10 14 9 2 11 9 10 1 12 12 1 1 13 12 11 am 14 10 11 1 15 11 13 2 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 7 22 1 24 8 23 1 25 10 24 1 26 10 25 1 @MOLECULE FDBF04862 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0210 1.5240 0.0170 C.3 1 UNK -0.0270 2 C1 0.0020 0.0170 -0.0040 C.ar 1 UNK 0.0921 3 C2 0.1250 -0.7850 1.1220 C.ar 1 UNK 0.4539 4 N -0.0820 -2.1110 0.9880 N.ar 1 UNK -0.0721 5 C3 -0.0810 -2.7010 -0.2080 C.ar 1 UNK 0.1866 6 C4 -0.0850 -1.9650 -1.3530 C.ar 1 UNK 0.0034 7 C5 -0.0740 -0.5810 -1.2580 C.ar 1 UNK -0.0406 8 C6 -0.3390 -2.8860 2.0770 C.2 1 UNK 0.4136 9 C7 -0.3330 -2.3310 3.3440 C.3 1 UNK 0.1986 10 C8 0.0240 -0.9660 3.4730 C.2 1 UNK 0.4003 11 N1 0.4690 -0.3130 2.3660 N.am 1 UNK -0.0909 12 O -0.0240 -0.4010 4.5460 O.2 1 UNK -0.2184 13 O1 -0.6050 -4.2030 1.9270 O.2 1 UNK -0.2172 14 H 0.0425 1.8676 1.0283 H 1 UNK 0.0282 15 H1 -0.9324 1.8729 -0.4217 H 1 UNK 0.0282 16 H2 0.8106 1.9012 -0.5408 H 1 UNK 0.0282 17 H3 -0.0771 -3.7313 -0.2663 H 1 UNK 0.1384 18 H4 -0.0960 -2.4282 -2.2752 H 1 UNK 0.0677 19 H5 -0.1218 -0.0003 -2.1097 H 1 UNK 0.0626 20 H6 0.3561 -2.8969 3.9355 H 1 UNK 0.0556 21 H7 -1.3557 -2.3693 3.6562 H 1 UNK 0.0556 22 H8 1.0319 0.4898 2.4550 H 1 UNK 0.4533 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 11 1 6 4 5 ar 7 4 8 am 8 5 6 ar 9 6 7 ar 10 8 9 1 11 8 13 2 12 9 10 1 13 10 11 am 14 10 12 2 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 9 20 1 22 9 21 1 23 11 22 1 @MOLECULE FDBF04863 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1180 1.5010 0.0240 C.3 1 UNK -0.0020 2 C1 -0.0210 -0.0030 0.0050 C.2 1 UNK 0.1532 3 C2 0.1240 -0.6810 1.1570 C.2 1 UNK -0.0188 4 C3 0.3390 0.0200 2.3700 C.2 1 UNK -0.0805 5 O 0.5050 1.2260 2.3550 O.3 1 UNK -0.8178 6 N 0.3600 -0.6480 3.5400 N.pl3 1 UNK -0.3534 7 C4 0.5830 0.0760 4.7940 C.3 1 UNK -0.0011 8 C5 0.1610 -2.0990 3.5580 C.3 1 UNK -0.0011 9 O1 -0.0790 -0.6680 -1.1660 O.2 1 UNK -0.2930 10 H -0.2291 1.8639 -0.9764 H 1 UNK 0.0309 11 H1 0.7716 1.9104 0.4552 H 1 UNK 0.0309 12 H2 -0.9654 1.7964 0.6067 H 1 UNK 0.0309 13 H3 0.0787 -1.7120 1.1580 H 1 UNK 0.0654 14 H4 0.7069 1.1184 4.5868 H 1 UNK 0.0427 15 H5 1.4638 -0.3000 5.2711 H 1 UNK 0.0427 16 H6 -0.2589 -0.0616 5.4399 H 1 UNK 0.0427 17 H7 0.0143 -2.4513 2.5584 H 1 UNK 0.0427 18 H8 -0.6997 -2.3337 4.1488 H 1 UNK 0.0427 19 H9 1.0230 -2.5720 3.9800 H 1 UNK 0.0427 @BOND 1 9 2 2 2 2 1 1 3 2 3 0 4 3 4 2 5 5 4 0 6 4 6 1 7 6 8 1 8 6 7 1 9 1 10 1 10 1 11 1 11 1 12 1 12 3 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 FDBF04864 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1180 1.5010 0.0240 C.3 1 UNK -0.0464 2 C1 -0.0210 -0.0030 0.0050 C.2 1 UNK -0.0822 3 C2 0.1240 -0.6810 1.1570 C.2 1 UNK -0.0039 4 C3 0.3390 0.0200 2.3700 C.2 1 UNK 0.2386 5 O 0.5050 1.2260 2.3550 O.2 1 UNK -0.2707 6 N 0.3600 -0.6480 3.5400 N.am 1 UNK -0.3041 7 C4 0.5830 0.0760 4.7940 C.3 1 UNK 0.0031 8 C5 0.1610 -2.0990 3.5580 C.3 1 UNK 0.0031 9 H -0.2291 1.8639 -0.9764 H 1 UNK 0.0272 10 H1 0.7716 1.9104 0.4552 H 1 UNK 0.0272 11 H2 -0.9654 1.7964 0.6067 H 1 UNK 0.0272 12 H3 -0.0658 -0.5120 -0.8916 H 1 UNK 0.0571 13 H4 0.0787 -1.7120 1.1580 H 1 UNK 0.0666 14 H5 0.7069 1.1184 4.5868 H 1 UNK 0.0428 15 H6 1.4638 -0.3000 5.2711 H 1 UNK 0.0428 16 H7 -0.2589 -0.0616 5.4399 H 1 UNK 0.0428 17 H8 0.0143 -2.4513 2.5584 H 1 UNK 0.0428 18 H9 -0.6997 -2.3337 4.1488 H 1 UNK 0.0428 19 H10 1.0230 -2.5720 3.9800 H 1 UNK 0.0428 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 4 6 am 6 6 7 1 7 6 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 3 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 FDBF04865 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5150 0.4790 1.5770 C.ar 1 UNK -0.0563 2 C1 0.2810 0.4340 2.7080 C.ar 1 UNK -0.0263 3 C2 1.4860 -0.2410 2.6840 C.ar 1 UNK 0.1261 4 C3 1.9010 -0.8820 1.5090 C.ar 1 UNK 0.0088 5 C4 1.0880 -0.8310 0.3690 C.ar 1 UNK 0.1261 6 C5 -0.1130 -0.1500 0.4130 C.ar 1 UNK -0.0263 7 F 1.4780 -1.4460 -0.7690 F 1 UNK -0.2054 8 F1 2.2610 -0.2840 3.7890 F 1 UNK -0.2054 9 H -1.4141 0.9850 1.6024 H 1 UNK 0.0619 10 H1 -0.0266 0.9064 3.5724 H 1 UNK 0.0646 11 H2 2.7998 -1.3885 1.4835 H 1 UNK 0.0675 12 H3 -0.7125 -0.1105 -0.4260 H 1 UNK 0.0646 @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 5 7 1 9 1 9 1 10 2 10 1 11 4 11 1 12 6 12 1 @MOLECULE FDBF04866 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3460 1.7180 0.4380 C.3 1 UNK -0.0050 2 N -0.1310 0.2790 0.2400 N.3 1 UNK -0.2391 3 C1 0.7020 -0.2820 1.3130 C.3 1 UNK -0.0050 4 P -1.5970 -0.5400 0.1230 P.3 1 UNK 0.3016 5 O -1.3410 -1.9800 -0.1040 O.3 1 UNK -0.3340 6 F -2.4580 -0.3440 1.5410 F 1 UNK -0.1740 7 H -0.9540 2.1002 -0.3552 H 1 UNK 0.0395 8 H1 0.5975 2.2227 0.4392 H 1 UNK 0.0395 9 H2 -0.8381 1.8796 1.3743 H 1 UNK 0.0395 10 H3 0.8427 -1.3293 1.1447 H 1 UNK 0.0395 11 H4 0.2171 -0.1342 2.2553 H 1 UNK 0.0395 12 H5 1.6527 0.2090 1.3202 H 1 UNK 0.0395 13 H6 -0.8410 -2.0936 -0.9274 H 1 UNK 0.2184 @BOND 1 5 4 1 2 4 2 1 3 4 6 1 4 2 1 1 5 2 3 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 5 13 1 @MOLECULE FDBF04867 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.4860 0.0820 -1.1630 N.3 1 UNK -0.2391 2 C -1.8070 -0.1690 -2.4420 C.3 1 UNK -0.0050 3 C1 -3.8490 -0.4660 -1.1750 C.3 1 UNK -0.0050 4 P -1.5970 -0.5400 0.1230 P.3 1 UNK 0.3016 5 O -1.3410 -1.9800 -0.1040 O.3 1 UNK -0.3340 6 F -2.4580 -0.3440 1.5410 F 1 UNK -0.1740 7 H -2.3917 0.2355 -3.2416 H 1 UNK 0.0395 8 H1 -1.6906 -1.2232 -2.5832 H 1 UNK 0.0395 9 H2 -0.8443 0.2980 -2.4324 H 1 UNK 0.0395 10 H3 -4.3914 -0.0550 -2.0007 H 1 UNK 0.0395 11 H4 -4.3438 -0.2114 -0.2611 H 1 UNK 0.0395 12 H5 -3.8045 -1.5307 -1.2720 H 1 UNK 0.0395 13 H6 -0.8410 -2.0936 -0.9274 H 1 UNK 0.2184 @BOND 1 2 1 1 2 3 1 1 3 1 4 1 4 5 4 1 5 4 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 FDBF04868 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 P -1.5970 -0.5400 0.1230 P.3 1 UNK 0.2039 2 O -1.3410 -1.9800 -0.1040 O.3 1 UNK -0.3479 3 F -2.4580 -0.3440 1.5410 F 1 UNK -0.1969 4 H -2.3262 -0.0306 -0.9320 H 1 UNK 0.1239 5 H1 -0.8284 -2.3381 0.6376 H 1 UNK 0.2170 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 @MOLECULE FDBF04869 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0090 1.9170 0.2460 C.3 1 UNK -0.0591 2 C1 -0.2640 0.4170 0.3710 C.3 1 UNK -0.0245 3 C2 0.5210 -0.1510 1.5560 C.3 1 UNK -0.0288 4 C3 1.9960 0.0210 1.3110 C.2 1 UNK -0.0802 5 C4 2.4990 0.0230 0.0650 C.2 1 UNK -0.0231 6 C5 1.6770 -0.1290 -1.0630 C.2 1 UNK 0.1563 7 C6 0.1880 -0.2940 -0.9090 C.3 1 UNK 0.0153 8 O 2.1710 -0.1250 -2.1730 O.2 1 UNK -0.2927 9 C7 -1.7610 0.1850 0.5880 C.3 1 UNK -0.0591 10 H -0.3069 2.4127 1.1401 H 1 UNK 0.0235 11 H1 -0.5319 2.3096 -0.5896 H 1 UNK 0.0235 12 H2 1.0567 2.0779 0.1001 H 1 UNK 0.0235 13 H3 0.2969 -1.1915 1.6662 H 1 UNK 0.0313 14 H4 0.2451 0.3703 2.4487 H 1 UNK 0.0313 15 H5 2.6326 0.1396 2.1146 H 1 UNK 0.0573 16 H6 3.5160 0.1393 -0.0662 H 1 UNK 0.0649 17 H7 -0.3096 0.1362 -1.7529 H 1 UNK 0.0350 18 H8 -0.0558 -1.3342 -0.8496 H 1 UNK 0.0350 19 H9 -2.0731 0.6827 1.4823 H 1 UNK 0.0235 20 H10 -1.9498 -0.8643 0.6793 H 1 UNK 0.0235 21 H11 -2.3068 0.5744 -0.2459 H 1 UNK 0.0235 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 2 7 1 5 3 4 1 6 4 5 2 7 5 6 1 8 6 7 1 9 6 8 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 5 16 1 17 7 17 1 18 7 18 1 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF04870 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.8280 0.1750 2.3610 O.co2 1 UNK -0.5317 2 C 2.9620 -0.8760 3.1950 C.2 1 UNK 0.1271 3 O1 2.4240 -1.9330 2.9320 O.co2 1 UNK -0.5317 4 N 3.6930 -0.7530 4.3210 N.am 1 UNK -0.3233 5 C1 3.8390 -1.8950 5.2270 C.3 1 UNK 0.0014 6 C2 4.3420 0.5210 4.6380 C.3 1 UNK 0.0014 7 H 3.3002 -2.7323 4.8351 H 1 UNK 0.0428 8 H1 3.4487 -1.6387 6.1897 H 1 UNK 0.0428 9 H2 4.8747 -2.1481 5.3178 H 1 UNK 0.0428 10 H3 4.1258 1.2326 3.8687 H 1 UNK 0.0428 11 H4 5.4002 0.3759 4.7025 H 1 UNK 0.0428 12 H5 3.9742 0.8853 5.5744 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 FDBF04871 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9390 -3.3720 0.2370 C.2 1 UNK 0.0919 2 C1 -3.1510 -2.9440 -0.1110 C.2 1 UNK 0.0386 3 Cl -3.4650 -1.2430 -0.2520 Cl 1 UNK -0.0889 4 O -0.9810 -2.4780 0.5990 O.2 1 UNK -0.5134 5 H -1.7270 -4.3820 0.2319 H 1 UNK 0.1029 6 H1 -3.9043 -3.6244 -0.2970 H 1 UNK 0.0776 7 H2 -1.1736 -1.5610 0.6036 H 1 UNK 0.2913 @BOND 1 3 2 1 2 2 1 2 3 1 4 1 4 1 5 1 5 2 6 1 6 4 7 1 @MOLECULE FDBF04872 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0430 1.4760 -0.0090 C.3 1 UNK 0.0231 2 C1 0.1420 -0.0280 -0.0010 C.2 1 UNK 0.2132 3 N 0.1460 -0.8280 1.1030 N.am 1 UNK 0.0282 4 N1 0.2490 -2.1560 0.6700 N.2 1 UNK -0.0024 5 C2 0.3130 -2.1570 -0.6390 C.2 1 UNK 0.1001 6 C3 0.2470 -0.8250 -1.0850 C.2 1 UNK 0.0309 7 C4 0.0590 -0.4150 2.3820 C.2 1 UNK 0.5134 8 O 0.0910 0.7720 2.6410 O.2 1 UNK -0.1954 9 N2 -0.0640 -1.3180 3.3750 N.am 1 UNK -0.2466 10 C5 0.0120 -0.8850 4.7730 C.3 1 UNK 0.0087 11 C6 -0.2730 -2.7320 3.0570 C.3 1 UNK 0.0087 12 H -0.0292 1.8340 0.9967 H 1 UNK 0.0337 13 H1 -0.8268 1.7733 -0.5567 H 1 UNK 0.0337 14 H2 0.9147 1.8884 -0.4727 H 1 UNK 0.0337 15 H3 0.3974 -2.9921 -1.2395 H 1 UNK 0.0891 16 H4 0.2741 -0.5121 -2.0680 H 1 UNK 0.0697 17 H5 0.1665 0.1731 4.8108 H 1 UNK 0.0430 18 H6 0.8270 -1.3820 5.2565 H 1 UNK 0.0430 19 H7 -0.9020 -1.1300 5.2725 H 1 UNK 0.0430 20 H8 -0.3012 -2.8583 1.9949 H 1 UNK 0.0430 21 H9 -1.1997 -3.0595 3.4799 H 1 UNK 0.0430 22 H10 0.5292 -3.3114 3.4639 H 1 UNK 0.0430 @BOND 1 1 2 1 2 2 3 1 3 2 6 2 4 3 4 1 5 3 7 am 6 4 5 2 7 5 6 1 8 7 8 2 9 7 9 am 10 9 10 1 11 9 11 1 12 1 12 1 13 1 13 1 14 1 14 1 15 5 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 11 22 1 @MOLECULE FDBF04873 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0531 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0531 3 C2 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0531 4 C3 2.1540 0.0320 -1.2680 C.3 1 UNK -0.0531 5 C4 2.1330 1.5620 -1.2590 C.3 1 UNK -0.0531 6 C5 1.4170 2.0550 -0.0000 C.3 1 UNK -0.0531 7 H -0.5204 1.8714 0.8899 H 1 UNK 0.0265 8 H1 -0.5362 1.8805 -0.8570 H 1 UNK 0.0265 9 H2 -1.0017 -0.3746 0.0099 H 1 UNK 0.0265 10 H3 0.5196 -0.3584 0.8689 H 1 UNK 0.0265 11 H4 0.2005 -0.1419 -2.1236 H 1 UNK 0.0265 12 H5 0.7322 -1.5669 -1.2632 H 1 UNK 0.0265 13 H6 2.6546 -0.3128 -2.1486 H 1 UNK 0.0265 14 H7 2.6720 -0.3231 -0.4017 H 1 UNK 0.0265 15 H8 1.6153 1.9167 -2.1257 H 1 UNK 0.0265 16 H9 3.1368 1.9325 -1.2665 H 1 UNK 0.0265 17 H10 1.9341 1.6996 0.8667 H 1 UNK 0.0265 18 H11 1.4032 3.1249 0.0068 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 FDBF04874 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2530 -3.6270 -2.5350 C.3 1 UNK -0.0183 2 C1 -1.4250 -4.6880 -1.4260 C.3 1 UNK 0.0503 3 O -1.0280 -5.9520 -1.9710 O.3 1 UNK -0.3795 4 C2 -0.6530 -5.7960 -3.3490 C.3 1 UNK 0.0480 5 C3 -0.2360 -4.3110 -3.4900 C.3 1 UNK -0.0248 6 C4 -0.6770 -2.3310 -1.9630 C.3 1 UNK -0.0603 7 H -2.1699 -3.3482 -3.0109 H 1 UNK 0.0321 8 H1 -2.4483 -4.7294 -1.1161 H 1 UNK 0.0562 9 H2 -0.8267 -4.4415 -0.5738 H 1 UNK 0.0562 10 H3 0.1664 -6.4405 -3.5903 H 1 UNK 0.0560 11 H4 -1.4523 -6.0520 -4.0127 H 1 UNK 0.0560 12 H5 -0.3477 -3.9651 -4.4964 H 1 UNK 0.0291 13 H6 0.7897 -4.1162 -3.2557 H 1 UNK 0.0291 14 H7 0.2488 -2.5397 -1.4689 H 1 UNK 0.0233 15 H8 -1.3687 -1.9120 -1.2624 H 1 UNK 0.0233 16 H9 -0.5081 -1.6345 -2.7575 H 1 UNK 0.0233 @BOND 1 5 4 1 2 5 1 1 3 4 3 1 4 1 6 1 5 1 2 1 6 3 2 1 7 1 7 1 8 2 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 6 16 1 @MOLECULE FDBF04875 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2530 -3.6270 -2.5350 C.3 1 UNK 0.0245 2 C1 -1.4250 -4.6880 -1.4260 C.3 1 UNK 0.0554 3 O -1.0280 -5.9520 -1.9710 O.3 1 UNK -0.3793 4 C2 -0.6530 -5.7960 -3.3490 C.3 1 UNK 0.0482 5 C3 -0.2360 -4.3110 -3.4900 C.3 1 UNK -0.0197 6 C4 -0.6770 -2.3310 -1.9630 C.3 1 UNK -0.0303 7 N -1.6520 -1.7210 -1.0550 N.4 1 UNK 0.2188 8 H -2.1699 -3.3482 -3.0109 H 1 UNK 0.0376 9 H1 -2.4483 -4.7294 -1.1161 H 1 UNK 0.0564 10 H2 -0.8267 -4.4415 -0.5738 H 1 UNK 0.0564 11 H3 0.1664 -6.4405 -3.5903 H 1 UNK 0.0560 12 H4 -1.4523 -6.0520 -4.0127 H 1 UNK 0.0560 13 H5 -0.3477 -3.9651 -4.4964 H 1 UNK 0.0293 14 H6 0.7897 -4.1162 -3.2557 H 1 UNK 0.0293 15 H7 -0.4617 -1.6532 -2.7624 H 1 UNK 0.0817 16 H8 0.2229 -2.5475 -1.4262 H 1 UNK 0.0817 17 H9 -2.5100 -1.5145 -1.5664 H 1 UNK 0.1994 18 H10 -1.2671 -0.8568 -0.6736 H 1 UNK 0.1994 19 H11 -1.8575 -2.3671 -0.2929 H 1 UNK 0.1994 @BOND 1 5 4 1 2 5 1 1 3 4 3 1 4 1 6 1 5 1 2 1 6 3 2 1 7 6 7 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 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF04876 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2530 -3.6270 -2.5350 C.3 1 UNK 0.0000 2 C1 -1.4250 -4.6880 -1.4260 C.3 1 UNK 0.0520 3 O -1.0280 -5.9520 -1.9710 O.3 1 UNK -0.3794 4 C2 -0.6530 -5.7960 -3.3490 C.3 1 UNK 0.0480 5 C3 -0.2360 -4.3110 -3.4900 C.3 1 UNK -0.0231 6 C4 -0.6770 -2.3310 -1.9630 C.3 1 UNK 0.0149 7 N -1.6520 -1.7210 -1.0550 N.pl3 1 UNK -0.3350 8 C5 0.0490 1.3750 -0.0720 C.3 1 UNK 0.0297 9 N1 -0.2140 0.0520 -0.6430 N.2 1 UNK -0.2800 10 C6 -1.3530 -0.5400 -0.4180 C.2 1 UNK 0.0754 11 H -2.1699 -3.3482 -3.0109 H 1 UNK 0.0339 12 H1 -2.4483 -4.7294 -1.1161 H 1 UNK 0.0563 13 H2 -0.8267 -4.4415 -0.5738 H 1 UNK 0.0563 14 H3 0.1664 -6.4405 -3.5903 H 1 UNK 0.0560 15 H4 -1.4523 -6.0520 -4.0127 H 1 UNK 0.0560 16 H5 -0.3477 -3.9651 -4.4964 H 1 UNK 0.0291 17 H6 0.7897 -4.1162 -3.2557 H 1 UNK 0.0291 18 H7 -0.4617 -1.6532 -2.7624 H 1 UNK 0.0465 19 H8 0.2229 -2.5475 -1.4262 H 1 UNK 0.0465 20 H9 -2.5212 -2.1569 -0.9011 H 1 UNK 0.1469 21 H10 1.0265 1.7003 -0.3611 H 1 UNK 0.0472 22 H11 -0.0078 1.3206 0.9951 H 1 UNK 0.0472 23 H12 -0.6796 2.0705 -0.4329 H 1 UNK 0.0472 24 H13 -2.0307 -0.1221 0.2386 H 1 UNK 0.0992 @BOND 1 5 4 1 2 5 1 1 3 4 3 1 4 1 6 1 5 1 2 1 6 3 2 1 7 6 7 1 8 7 10 1 9 9 10 2 10 9 8 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 8 21 1 22 8 22 1 23 8 23 1 24 10 24 1 @MOLECULE FDBF04877 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2530 -3.6270 -2.5350 C.3 1 UNK -0.0274 2 C1 -1.4250 -4.6880 -1.4260 C.3 1 UNK 0.0477 3 O -1.0280 -5.9520 -1.9710 O.3 1 UNK -0.3798 4 C2 -0.6530 -5.7960 -3.3490 C.3 1 UNK 0.0477 5 C3 -0.2360 -4.3110 -3.4900 C.3 1 UNK -0.0274 6 H -0.8602 -2.7134 -2.1401 H 1 UNK 0.0288 7 H1 -2.1706 -3.3514 -3.0113 H 1 UNK 0.0288 8 H2 -2.4483 -4.7294 -1.1161 H 1 UNK 0.0560 9 H3 -0.8267 -4.4415 -0.5738 H 1 UNK 0.0560 10 H4 -1.4807 -6.0160 -3.9904 H 1 UNK 0.0560 11 H5 0.1374 -6.4617 -3.6265 H 1 UNK 0.0560 12 H6 0.7724 -4.1536 -3.1686 H 1 UNK 0.0288 13 H7 -0.2546 -3.9405 -4.4936 H 1 UNK 0.0288 @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 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 @MOLECULE FDBF04878 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.8730 1.5340 0.1090 C.3 1 UNK -0.0607 2 C1 -4.2190 0.1560 -0.0090 C.3 1 UNK -0.0044 3 C2 -5.2420 -0.9260 0.3430 C.3 1 UNK 0.1591 4 O -4.6100 -2.2240 0.3500 O.3 1 UNK -0.3491 5 C3 -5.7210 -3.1350 0.1670 C.3 1 UNK 0.0741 6 C4 -6.6390 -2.3670 -0.8090 C.3 1 UNK 0.0741 7 O1 -6.2660 -0.9850 -0.6650 O.3 1 UNK -0.3491 8 H -4.1576 2.2906 -0.1372 H 1 UNK 0.0231 9 H1 -5.2169 1.6809 1.1115 H 1 UNK 0.0231 10 H2 -5.7020 1.5942 -0.5648 H 1 UNK 0.0231 11 H3 -3.3900 0.0958 0.6648 H 1 UNK 0.0311 12 H4 -3.8752 0.0091 -1.0115 H 1 UNK 0.0311 13 H5 -5.6504 -0.6847 1.3021 H 1 UNK 0.0909 14 H6 -5.3940 -4.0603 -0.2594 H 1 UNK 0.0584 15 H7 -6.2057 -3.4001 1.0833 H 1 UNK 0.0584 16 H8 -6.4782 -2.6967 -1.8141 H 1 UNK 0.0584 17 H9 -7.6751 -2.5271 -0.5950 H 1 UNK 0.0584 @BOND 1 6 7 1 2 6 5 1 3 7 3 1 4 2 1 1 5 2 3 1 6 5 4 1 7 3 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 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 @MOLECULE FDBF04879 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2470 -4.4490 -0.4570 C.3 1 UNK -0.0364 2 C1 -5.2420 -0.9260 0.3430 C.3 1 UNK 0.1487 3 O -4.6100 -2.2240 0.3500 O.3 1 UNK -0.3488 4 C2 -5.7210 -3.1350 0.1670 C.3 1 UNK 0.0819 5 C3 -6.6390 -2.3670 -0.8090 C.3 1 UNK 0.0764 6 O1 -6.2660 -0.9850 -0.6650 O.3 1 UNK -0.3515 7 H -6.0823 -5.1058 -0.5830 H 1 UNK 0.0255 8 H1 -4.5253 -4.9090 0.1853 H 1 UNK 0.0255 9 H2 -4.8019 -4.2513 -1.4097 H 1 UNK 0.0255 10 H3 -5.6743 -0.7186 1.2995 H 1 UNK 0.0871 11 H4 -4.5357 -0.1490 0.1370 H 1 UNK 0.0871 12 H5 -6.2048 -3.4031 1.0829 H 1 UNK 0.0617 13 H6 -6.4782 -2.6967 -1.8141 H 1 UNK 0.0586 14 H7 -7.6751 -2.5271 -0.5950 H 1 UNK 0.0586 @BOND 1 5 6 1 2 5 4 1 3 6 2 1 4 1 4 1 5 4 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 4 12 1 13 5 13 1 14 5 14 1 @MOLECULE FDBF04880 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2470 -4.4490 -0.4570 C.3 1 UNK -0.0364 2 C1 -4.8730 1.5340 0.1090 C.3 1 UNK -0.0607 3 C2 -4.2190 0.1560 -0.0090 C.3 1 UNK -0.0044 4 C3 -5.2420 -0.9260 0.3430 C.3 1 UNK 0.1594 5 O -4.6100 -2.2240 0.3500 O.3 1 UNK -0.3461 6 C4 -5.7210 -3.1350 0.1670 C.3 1 UNK 0.0822 7 C5 -6.6390 -2.3670 -0.8090 C.3 1 UNK 0.0767 8 O1 -6.2660 -0.9850 -0.6650 O.3 1 UNK -0.3488 9 H -6.0823 -5.1058 -0.5830 H 1 UNK 0.0255 10 H1 -4.5253 -4.9090 0.1853 H 1 UNK 0.0255 11 H2 -4.8019 -4.2513 -1.4097 H 1 UNK 0.0255 12 H3 -4.1576 2.2906 -0.1372 H 1 UNK 0.0231 13 H4 -5.2169 1.6809 1.1115 H 1 UNK 0.0231 14 H5 -5.7020 1.5942 -0.5648 H 1 UNK 0.0231 15 H6 -3.3900 0.0958 0.6648 H 1 UNK 0.0311 16 H7 -3.8752 0.0091 -1.0115 H 1 UNK 0.0311 17 H8 -5.6504 -0.6847 1.3021 H 1 UNK 0.0909 18 H9 -6.2048 -3.4031 1.0829 H 1 UNK 0.0617 19 H10 -6.4782 -2.6967 -1.8141 H 1 UNK 0.0586 20 H11 -7.6751 -2.5271 -0.5950 H 1 UNK 0.0586 @BOND 1 7 8 1 2 7 6 1 3 8 4 1 4 1 6 1 5 3 2 1 6 3 4 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 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 4 17 1 18 6 18 1 19 7 19 1 20 7 20 1 @MOLECULE FDBF04881 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4970 -5.1910 0.5080 O.3 1 UNK -0.5068 2 C -3.9990 -6.3920 0.1110 C.ar 1 UNK 0.1171 3 C1 -3.2620 -7.1640 0.9980 C.ar 1 UNK -0.0167 4 C2 -2.7610 -8.3870 0.5970 C.ar 1 UNK -0.0167 5 C3 -2.9860 -8.8390 -0.6950 C.ar 1 UNK 0.1171 6 C4 -3.7180 -8.0650 -1.5830 C.ar 1 UNK -0.0167 7 C5 -4.2240 -6.8440 -1.1810 C.ar 1 UNK -0.0167 8 O1 -2.4890 -10.0410 -1.0910 O.3 1 UNK -0.5068 9 H -4.9947 -4.6693 -0.0904 H 1 UNK 0.2921 10 H1 -3.0884 -6.8244 1.9569 H 1 UNK 0.0655 11 H2 -2.2192 -8.9646 1.2587 H 1 UNK 0.0655 12 H3 -3.8847 -8.4013 -2.5443 H 1 UNK 0.0655 13 H4 -4.7692 -6.2684 -1.8417 H 1 UNK 0.0655 14 H5 -2.6410 -10.3463 -1.9637 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 1 9 1 10 3 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 8 14 1 @MOLECULE FDBF04882 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2470 -4.4490 -0.4570 C.3 1 UNK 0.0726 2 O -4.4970 -5.1910 0.5080 O.3 1 UNK -0.3924 3 C1 -5.2420 -0.9260 0.3430 C.3 1 UNK 0.1488 4 O1 -4.6100 -2.2240 0.3500 O.3 1 UNK -0.3463 5 C2 -5.7210 -3.1350 0.1670 C.3 1 UNK 0.1076 6 C3 -6.6390 -2.3670 -0.8090 C.3 1 UNK 0.0788 7 O2 -6.2660 -0.9850 -0.6650 O.3 1 UNK -0.3514 8 H -4.6287 -4.2388 -1.3046 H 1 UNK 0.0584 9 H1 -6.0949 -5.0228 -0.7679 H 1 UNK 0.0584 10 H2 -3.7284 -4.6707 0.7897 H 1 UNK 0.2095 11 H3 -5.6743 -0.7186 1.2995 H 1 UNK 0.0871 12 H4 -4.5357 -0.1490 0.1370 H 1 UNK 0.0871 13 H5 -6.2048 -3.4031 1.0829 H 1 UNK 0.0643 14 H6 -6.4782 -2.6967 -1.8141 H 1 UNK 0.0587 15 H7 -7.6751 -2.5271 -0.5950 H 1 UNK 0.0587 @BOND 1 6 7 1 2 6 5 1 3 7 3 1 4 1 5 1 5 1 2 1 6 5 4 1 7 3 4 1 8 1 8 1 9 1 9 1 10 2 10 1 11 3 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 6 15 1 @MOLECULE FDBF04883 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2470 -4.4490 -0.4570 C.3 1 UNK 0.0727 2 O -4.4970 -5.1910 0.5080 O.3 1 UNK -0.3924 3 C1 -4.8730 1.5340 0.1090 C.3 1 UNK -0.0607 4 C2 -4.2190 0.1560 -0.0090 C.3 1 UNK -0.0044 5 C3 -5.2420 -0.9260 0.3430 C.3 1 UNK 0.1595 6 O1 -4.6100 -2.2240 0.3500 O.3 1 UNK -0.3436 7 C4 -5.7210 -3.1350 0.1670 C.3 1 UNK 0.1079 8 C5 -6.6390 -2.3670 -0.8090 C.3 1 UNK 0.0791 9 O2 -6.2660 -0.9850 -0.6650 O.3 1 UNK -0.3487 10 H -4.6287 -4.2388 -1.3046 H 1 UNK 0.0584 11 H1 -6.0949 -5.0228 -0.7679 H 1 UNK 0.0584 12 H2 -3.7284 -4.6707 0.7897 H 1 UNK 0.2095 13 H3 -4.1576 2.2906 -0.1372 H 1 UNK 0.0231 14 H4 -5.2169 1.6809 1.1115 H 1 UNK 0.0231 15 H5 -5.7020 1.5942 -0.5648 H 1 UNK 0.0231 16 H6 -3.3900 0.0958 0.6648 H 1 UNK 0.0311 17 H7 -3.8752 0.0091 -1.0115 H 1 UNK 0.0311 18 H8 -5.6504 -0.6847 1.3021 H 1 UNK 0.0909 19 H9 -6.2048 -3.4031 1.0829 H 1 UNK 0.0643 20 H10 -6.4782 -2.6967 -1.8141 H 1 UNK 0.0587 21 H11 -7.6751 -2.5271 -0.5950 H 1 UNK 0.0587 @BOND 1 8 9 1 2 8 7 1 3 9 5 1 4 1 7 1 5 1 2 1 6 4 3 1 7 4 5 1 8 7 6 1 9 5 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 4 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 8 20 1 21 8 21 1 @MOLECULE FDBF04884 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2470 -4.4490 -0.4570 C.3 1 UNK 0.1179 2 O -4.4970 -5.1910 0.5080 O.3 1 UNK -0.4893 3 C1 -5.2420 -0.9260 0.3430 C.3 1 UNK 0.1488 4 O1 -4.6100 -2.2240 0.3500 O.3 1 UNK -0.3452 5 C2 -5.7210 -3.1350 0.1670 C.3 1 UNK 0.1185 6 C3 -6.6390 -2.3670 -0.8090 C.3 1 UNK 0.0798 7 O2 -6.2660 -0.9850 -0.6650 O.3 1 UNK -0.3514 8 C4 -3.9990 -6.3920 0.1110 C.ar 1 UNK 0.1206 9 C5 -3.2620 -7.1640 0.9980 C.ar 1 UNK -0.0199 10 C6 -2.7610 -8.3870 0.5970 C.ar 1 UNK -0.0583 11 C7 -2.9860 -8.8390 -0.6950 C.ar 1 UNK -0.0615 12 C8 -3.7180 -8.0650 -1.5830 C.ar 1 UNK -0.0583 13 C9 -4.2240 -6.8440 -1.1810 C.ar 1 UNK -0.0199 14 H -4.6287 -4.2388 -1.3046 H 1 UNK 0.0723 15 H1 -6.0949 -5.0228 -0.7679 H 1 UNK 0.0723 16 H2 -5.6743 -0.7186 1.2995 H 1 UNK 0.0871 17 H3 -4.5357 -0.1490 0.1370 H 1 UNK 0.0871 18 H4 -6.2048 -3.4031 1.0829 H 1 UNK 0.0654 19 H5 -6.4782 -2.6967 -1.8141 H 1 UNK 0.0588 20 H6 -7.6751 -2.5271 -0.5950 H 1 UNK 0.0588 21 H7 -3.0884 -6.8244 1.9569 H 1 UNK 0.0654 22 H8 -2.2192 -8.9646 1.2587 H 1 UNK 0.0619 23 H9 -2.6087 -9.7513 -0.9955 H 1 UNK 0.0618 24 H10 -3.8847 -8.4013 -2.5443 H 1 UNK 0.0619 25 H11 -4.7692 -6.2684 -1.8417 H 1 UNK 0.0654 @BOND 1 12 13 ar 2 12 11 ar 3 13 8 ar 4 6 7 1 5 6 5 1 6 11 10 ar 7 7 3 1 8 1 5 1 9 1 2 1 10 8 2 1 11 8 9 ar 12 5 4 1 13 3 4 1 14 10 9 ar 15 1 14 1 16 1 15 1 17 3 16 1 18 3 17 1 19 5 18 1 20 6 19 1 21 6 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 @MOLECULE FDBF04885 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2470 -4.4490 -0.4570 C.3 1 UNK 0.0788 2 O -4.4970 -5.1910 0.5080 O.3 1 UNK -0.4951 3 C1 -3.9990 -6.3920 0.1110 C.ar 1 UNK 0.1203 4 C2 -3.2620 -7.1640 0.9980 C.ar 1 UNK -0.0165 5 C3 -2.7610 -8.3870 0.5970 C.ar 1 UNK -0.0167 6 C4 -2.9860 -8.8390 -0.6950 C.ar 1 UNK 0.1171 7 C5 -3.7180 -8.0650 -1.5830 C.ar 1 UNK -0.0167 8 C6 -4.2240 -6.8440 -1.1810 C.ar 1 UNK -0.0165 9 O1 -2.4890 -10.0410 -1.0910 O.3 1 UNK -0.5068 10 H -5.5795 -3.5303 -0.0207 H 1 UNK 0.0660 11 H1 -6.0945 -5.0232 -0.7683 H 1 UNK 0.0660 12 H2 -4.6283 -4.2382 -1.3042 H 1 UNK 0.0660 13 H3 -3.0884 -6.8244 1.9569 H 1 UNK 0.0655 14 H4 -2.2192 -8.9646 1.2587 H 1 UNK 0.0655 15 H5 -3.8847 -8.4013 -2.5443 H 1 UNK 0.0655 16 H6 -4.7692 -6.2684 -1.8417 H 1 UNK 0.0655 17 H7 -2.6410 -10.3463 -1.9637 H 1 UNK 0.2921 @BOND 1 7 8 ar 2 7 6 ar 3 8 3 ar 4 9 6 1 5 6 5 ar 6 1 2 1 7 3 2 1 8 3 4 ar 9 5 4 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 @MOLECULE FDBF04886 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4970 -5.1910 0.5080 O.3 1 UNK -0.5068 2 C -2.6400 -10.3960 -2.3940 C.ar 1 UNK 0.1284 3 C1 -3.7510 -11.1250 -2.7920 C.ar 1 UNK -0.0193 4 C2 -3.9050 -11.4800 -4.1180 C.ar 1 UNK -0.0583 5 C3 -2.9470 -11.1190 -5.0470 C.ar 1 UNK -0.0615 6 C4 -1.8350 -10.3970 -4.6520 C.ar 1 UNK -0.0583 7 C5 -1.6800 -10.0340 -3.3290 C.ar 1 UNK -0.0193 8 C6 -3.9990 -6.3920 0.1110 C.ar 1 UNK 0.1171 9 C7 -3.2620 -7.1640 0.9980 C.ar 1 UNK -0.0167 10 C8 -2.7610 -8.3870 0.5970 C.ar 1 UNK -0.0159 11 C9 -2.9860 -8.8390 -0.6950 C.ar 1 UNK 0.1287 12 C10 -3.7180 -8.0650 -1.5830 C.ar 1 UNK -0.0159 13 C11 -4.2240 -6.8440 -1.1810 C.ar 1 UNK -0.0167 14 O1 -2.4890 -10.0410 -1.0910 O.3 1 UNK -0.4560 15 H -4.9947 -4.6693 -0.0904 H 1 UNK 0.2921 16 H1 -4.4624 -11.4021 -2.0976 H 1 UNK 0.0654 17 H2 -4.7358 -12.0151 -4.4154 H 1 UNK 0.0619 18 H3 -3.0615 -11.3885 -6.0366 H 1 UNK 0.0618 19 H4 -1.1206 -10.1295 -5.3470 H 1 UNK 0.0619 20 H5 -0.8510 -9.4939 -3.0354 H 1 UNK 0.0654 21 H6 -3.0884 -6.8244 1.9569 H 1 UNK 0.0655 22 H7 -2.2192 -8.9646 1.2587 H 1 UNK 0.0655 23 H8 -3.8847 -8.4013 -2.5443 H 1 UNK 0.0655 24 H9 -4.7692 -6.2684 -1.8417 H 1 UNK 0.0655 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 4 3 ar 5 7 2 ar 6 3 2 ar 7 2 14 1 8 12 13 ar 9 12 11 ar 10 13 8 ar 11 14 11 1 12 11 10 ar 13 8 1 1 14 8 9 ar 15 10 9 ar 16 1 15 1 17 3 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 @MOLECULE FDBF04887 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2420 -0.9260 0.3430 C.3 1 UNK 0.1483 2 O -4.6100 -2.2240 0.3500 O.3 1 UNK -0.3518 3 C1 -5.7210 -3.1350 0.1670 C.3 1 UNK 0.0738 4 C2 -6.6390 -2.3670 -0.8090 C.3 1 UNK 0.0738 5 O1 -6.2660 -0.9850 -0.6650 O.3 1 UNK -0.3518 6 H -4.5276 -0.1667 0.1023 H 1 UNK 0.0871 7 H1 -5.6516 -0.6861 1.3020 H 1 UNK 0.0871 8 H2 -6.2191 -3.3260 1.0945 H 1 UNK 0.0584 9 H3 -5.4242 -4.0956 -0.1991 H 1 UNK 0.0584 10 H4 -7.6669 -2.5079 -0.5475 H 1 UNK 0.0584 11 H5 -6.5286 -2.7093 -1.8167 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 1 6 1 7 1 7 1 8 3 8 1 9 3 9 1 10 4 10 1 11 4 11 1 @MOLECULE FDBF04888 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0290 -2.5490 0.0900 C.ar 1 UNK -0.0538 2 C1 -0.2260 -3.9210 0.1430 C.ar 1 UNK 0.0078 3 C2 -0.8440 -4.4870 1.2420 C.ar 1 UNK -0.0538 4 C3 -1.2750 -3.6860 2.2830 C.ar 1 UNK -0.0613 5 C4 -1.0840 -2.3170 2.2300 C.ar 1 UNK -0.0617 6 C5 -0.4630 -1.7470 1.1360 C.ar 1 UNK -0.0613 7 C6 0.2440 -4.7950 -0.9910 C.3 1 UNK 0.1855 8 O -0.3510 -6.1010 -0.8880 O.3 1 UNK -0.3449 9 C7 0.6340 -7.0500 -1.3340 C.3 1 UNK 0.0744 10 C8 1.8830 -6.2060 -1.6710 C.3 1 UNK 0.0744 11 O1 1.6710 -4.9950 -0.9050 O.3 1 UNK -0.3449 12 H 0.4396 -2.1253 -0.7260 H 1 UNK 0.0622 13 H1 -0.9838 -5.5086 1.2855 H 1 UNK 0.0622 14 H2 -1.7400 -4.1100 3.1009 H 1 UNK 0.0618 15 H3 -1.4058 -1.7210 3.0086 H 1 UNK 0.0618 16 H4 -0.3218 -0.7255 1.0964 H 1 UNK 0.0618 17 H5 -0.0285 -4.3122 -1.9062 H 1 UNK 0.0964 18 H6 0.8546 -7.7544 -0.5594 H 1 UNK 0.0584 19 H7 0.2933 -7.6154 -2.1761 H 1 UNK 0.0584 20 H8 1.9338 -5.9949 -2.7187 H 1 UNK 0.0584 21 H9 2.8028 -6.6995 -1.4356 H 1 UNK 0.0584 @BOND 1 10 9 1 2 10 11 1 3 9 8 1 4 7 11 1 5 7 8 1 6 7 2 1 7 1 2 ar 8 1 6 ar 9 2 3 ar 10 6 5 ar 11 3 4 ar 12 5 4 ar 13 1 12 1 14 3 13 1 15 4 14 1 16 5 15 1 17 6 16 1 18 7 17 1 19 9 18 1 20 9 19 1 21 10 20 1 22 10 21 1 @MOLECULE FDBF04889 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.5720 -1.9560 -1.8110 S.3 1 UNK -0.1451 2 C -2.0050 -3.6730 -1.4150 C.3 1 UNK 0.1247 3 O -1.0670 -4.1970 -0.4700 O.3 1 UNK -0.3618 4 C1 -1.3000 -5.5670 -0.1330 C.3 1 UNK 0.0725 5 C2 -1.2550 -6.4140 -1.4080 C.3 1 UNK 0.0712 6 O1 -2.1930 -5.8900 -2.3530 O.3 1 UNK -0.3741 7 C3 -1.9600 -4.5190 -2.6910 C.3 1 UNK 0.0830 8 H -2.4642 -1.4591 -2.7092 H 1 UNK 0.1042 9 H1 -2.9900 -3.7026 -0.9981 H 1 UNK 0.0733 10 H2 -0.5440 -5.9020 0.5461 H 1 UNK 0.0583 11 H3 -2.2597 -5.6651 0.3300 H 1 UNK 0.0583 12 H4 -0.2702 -6.3812 -1.8251 H 1 UNK 0.0583 13 H5 -1.5063 -7.4278 -1.1757 H 1 UNK 0.0583 14 H6 -2.7162 -4.1839 -3.3698 H 1 UNK 0.0594 15 H7 -1.0009 -4.4203 -3.1550 H 1 UNK 0.0594 @BOND 1 7 6 1 2 7 2 1 3 6 5 1 4 1 2 1 5 2 3 1 6 5 4 1 7 3 4 1 8 1 8 1 9 2 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 7 14 1 15 7 15 1 @MOLECULE FDBF04890 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0050 -3.6730 -1.4150 C.3 1 UNK 0.0711 2 O -1.0670 -4.1970 -0.4700 O.3 1 UNK -0.3752 3 C1 -1.3000 -5.5670 -0.1330 C.3 1 UNK 0.0711 4 C2 -1.2550 -6.4140 -1.4080 C.3 1 UNK 0.0711 5 O1 -2.1930 -5.8900 -2.3530 O.3 1 UNK -0.3752 6 C3 -1.9600 -4.5190 -2.6910 C.3 1 UNK 0.0711 7 H -1.7505 -2.6601 -1.6479 H 1 UNK 0.0583 8 H1 -2.9901 -3.7029 -0.9983 H 1 UNK 0.0583 9 H2 -2.2611 -5.6638 0.3272 H 1 UNK 0.0583 10 H3 -0.5464 -5.9027 0.5483 H 1 UNK 0.0583 11 H4 -1.5098 -7.4266 -1.1744 H 1 UNK 0.0583 12 H5 -0.2699 -6.3851 -1.8247 H 1 UNK 0.0583 13 H6 -0.9990 -4.4219 -3.1514 H 1 UNK 0.0583 14 H7 -2.7132 -4.1830 -3.3727 H 1 UNK 0.0583 @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 6 13 1 14 6 14 1 @MOLECULE FDBF04891 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2930 -0.7750 0.0100 C.3 1 UNK -0.0493 2 C1 -1.3490 -1.6740 1.2520 C.3 1 UNK -0.0491 3 C2 -2.7380 -2.3110 1.3260 C.3 1 UNK -0.0320 4 C3 -3.1090 -2.9080 0.0000 C.2 1 UNK -0.0765 5 C4 -2.5180 -2.6220 -1.1150 C.2 1 UNK -0.0850 6 C5 -1.3730 -1.6590 -1.2370 C.3 1 UNK -0.0345 7 C6 -4.2390 -3.9040 -0.0350 C.3 1 UNK -0.0438 8 H -0.3749 -0.2254 0.0039 H 1 UNK 0.0268 9 H1 -2.1103 -0.0845 0.0215 H 1 UNK 0.0268 10 H2 -1.1730 -1.0884 2.1300 H 1 UNK 0.0268 11 H3 -0.5990 -2.4346 1.1889 H 1 UNK 0.0268 12 H4 -3.4559 -1.5626 1.5893 H 1 UNK 0.0310 13 H5 -2.7270 -3.0847 2.0650 H 1 UNK 0.0310 14 H6 -2.8548 -3.0847 -1.9738 H 1 UNK 0.0572 15 H7 -0.4598 -2.2067 -1.3416 H 1 UNK 0.0307 16 H8 -1.5268 -1.0395 -2.0958 H 1 UNK 0.0307 17 H9 -4.6267 -4.0384 0.9532 H 1 UNK 0.0274 18 H10 -3.8780 -4.8401 -0.4069 H 1 UNK 0.0274 19 H11 -5.0148 -3.5408 -0.6762 H 1 UNK 0.0274 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 2 6 4 7 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 5 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF04892 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1070 -0.0010 -0.2590 C.3 1 UNK -0.0629 2 C1 0.2850 -1.5160 -0.1400 C.3 1 UNK -0.0300 3 C2 -1.0780 -2.1730 0.0860 C.3 1 UNK 0.0522 4 O -0.9130 -3.5880 0.1970 O.3 1 UNK -0.3921 5 C3 -1.9980 -1.8580 -1.0960 C.3 1 UNK -0.0390 6 H 1.0602 0.4588 -0.4171 H 1 UNK 0.0231 7 H1 -0.3272 0.3790 0.6421 H 1 UNK 0.0231 8 H2 -0.5364 0.2187 -1.0852 H 1 UNK 0.0231 9 H3 0.9284 -1.7358 0.6862 H 1 UNK 0.0287 10 H4 0.7194 -1.8961 -1.0410 H 1 UNK 0.0287 11 H5 -1.5118 -1.7931 0.9873 H 1 UNK 0.0590 12 H6 -0.5198 -3.9327 -0.6200 H 1 UNK 0.2098 13 H7 -1.5638 -2.2381 -1.9971 H 1 UNK 0.0254 14 H8 -2.1219 -0.7984 -1.1791 H 1 UNK 0.0254 15 H9 -2.9514 -2.3173 -0.9381 H 1 UNK 0.0254 @BOND 1 5 3 1 2 1 2 1 3 2 3 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 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF04893 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3970 -2.4090 -0.8140 C.3 1 UNK -0.0225 2 C1 -4.3170 -2.0950 -1.9960 C.3 1 UNK 0.0606 3 O -4.3900 -0.6790 -2.1790 O.3 1 UNK -0.3891 4 C2 -3.7590 -2.7450 -3.2630 C.3 1 UNK -0.0363 5 C3 -5.7160 -2.6450 -1.7130 C.3 1 UNK -0.0363 6 C4 -1.0780 -2.1730 0.0860 C.3 1 UNK 0.0443 7 O1 -0.9130 -3.5880 0.1970 O.3 1 UNK -0.3950 8 C5 -1.9980 -1.8580 -1.0960 C.3 1 UNK -0.0271 9 H -3.3419 -3.4687 -0.6766 H 1 UNK 0.0293 10 H1 -3.7874 -1.9542 0.0724 H 1 UNK 0.0293 11 H2 -4.9730 -0.4794 -2.9281 H 1 UNK 0.2101 12 H3 -4.4022 -2.5255 -4.0894 H 1 UNK 0.0257 13 H4 -3.7039 -3.8047 -3.1256 H 1 UNK 0.0257 14 H5 -2.7805 -2.3596 -3.4604 H 1 UNK 0.0257 15 H6 -6.3594 -2.4256 -2.5393 H 1 UNK 0.0257 16 H7 -6.1058 -2.1895 -0.8267 H 1 UNK 0.0257 17 H8 -5.6615 -3.7047 -1.5750 H 1 UNK 0.0257 18 H9 -1.5120 -1.7927 0.9871 H 1 UNK 0.0557 19 H10 -0.1245 -1.7139 -0.0719 H 1 UNK 0.0557 20 H11 -1.7775 -4.0041 0.3401 H 1 UNK 0.2094 21 H12 -2.0529 -0.7982 -1.2327 H 1 UNK 0.0288 22 H13 -1.6078 -2.3122 -1.9828 H 1 UNK 0.0288 @BOND 1 4 2 1 2 3 2 1 3 2 5 1 4 2 1 1 5 8 1 1 6 8 6 1 7 6 7 1 8 1 9 1 9 1 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 8 21 1 21 8 22 1 @MOLECULE FDBF04894 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4940 1.0540 1.1460 C.3 1 UNK -0.0366 2 C1 -1.1880 3.1800 1.0110 C.3 1 UNK -0.0366 3 C2 -1.0980 1.6710 1.2510 C.3 1 UNK 0.0577 4 O -0.2410 1.0830 0.2700 O.3 1 UNK -0.3894 5 C3 -0.5280 1.4100 2.6470 C.3 1 UNK -0.0366 6 H -2.8922 1.2367 0.1698 H 1 UNK 0.0257 7 H1 -3.1349 1.4946 1.8808 H 1 UNK 0.0257 8 H2 -2.4313 -0.0009 1.3139 H 1 UNK 0.0257 9 H3 -1.5865 3.3628 0.0350 H 1 UNK 0.0257 10 H4 -0.2117 3.6116 1.0842 H 1 UNK 0.0257 11 H5 -1.8287 3.6205 1.7461 H 1 UNK 0.0257 12 H6 -0.6018 1.2481 -0.6152 H 1 UNK 0.2101 13 H7 0.4483 1.8417 2.7200 H 1 UNK 0.0257 14 H8 -0.4651 0.3552 2.8151 H 1 UNK 0.0257 15 H9 -1.1687 1.8507 3.3820 H 1 UNK 0.0257 @BOND 1 4 3 1 2 2 3 1 3 1 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 2 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF04895 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4590 0.6980 -0.3550 C.3 1 UNK 0.0780 2 O -5.3440 1.3670 0.5460 O.3 1 UNK -0.3895 3 C1 -4.9770 0.8500 -1.7860 C.3 1 UNK 0.0780 4 O1 -5.0430 2.2370 -2.1240 O.3 1 UNK -0.3895 5 C2 -4.0290 0.1350 -2.7510 C.3 1 UNK -0.0365 6 C3 -3.0630 1.3160 -0.2500 C.3 1 UNK -0.0365 7 H -4.4102 -0.3405 -0.1020 H 1 UNK 0.0616 8 H1 -5.3881 2.3084 0.3165 H 1 UNK 0.2099 9 H2 -5.9531 0.4178 -1.8592 H 1 UNK 0.0616 10 H3 -4.1580 2.6285 -2.0575 H 1 UNK 0.2099 11 H4 -3.0529 0.5672 -2.6778 H 1 UNK 0.0255 12 H5 -4.3920 0.2413 -3.7519 H 1 UNK 0.0255 13 H6 -3.9792 -0.9035 -2.4981 H 1 UNK 0.0255 14 H7 -3.1127 2.3544 -0.5031 H 1 UNK 0.0255 15 H8 -2.3999 0.8158 -0.9245 H 1 UNK 0.0255 16 H9 -2.7003 1.2098 0.7510 H 1 UNK 0.0255 @BOND 1 5 3 1 2 4 3 1 3 3 1 1 4 1 6 1 5 1 2 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 FDBF04896 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4940 1.0540 1.1460 C.3 1 UNK -0.0274 2 C1 -1.1880 3.1800 1.0110 C.3 1 UNK -0.0363 3 C2 -1.0980 1.6710 1.2510 C.3 1 UNK 0.0603 4 O -0.2410 1.0830 0.2700 O.3 1 UNK -0.3891 5 C3 -0.5280 1.4100 2.6470 C.3 1 UNK -0.0363 6 C4 -3.0630 1.3160 -0.2500 C.3 1 UNK -0.0627 7 H -2.4313 -0.0009 1.3135 H 1 UNK 0.0290 8 H1 -3.1350 1.4941 1.8811 H 1 UNK 0.0290 9 H2 -1.5865 3.3628 0.0350 H 1 UNK 0.0257 10 H3 -0.2117 3.6116 1.0842 H 1 UNK 0.0257 11 H4 -1.8287 3.6205 1.7461 H 1 UNK 0.0257 12 H5 -0.6018 1.2481 -0.6152 H 1 UNK 0.2101 13 H6 0.4483 1.8417 2.7200 H 1 UNK 0.0257 14 H7 -0.4651 0.3552 2.8151 H 1 UNK 0.0257 15 H8 -1.1687 1.8507 3.3820 H 1 UNK 0.0257 16 H9 -2.4218 0.8758 -0.9849 H 1 UNK 0.0231 17 H10 -3.1257 2.3710 -0.4174 H 1 UNK 0.0231 18 H11 -4.0393 0.8844 -0.3240 H 1 UNK 0.0231 @BOND 1 6 1 1 2 4 3 1 3 2 3 1 4 1 3 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 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 FDBF04897 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4940 1.0540 1.1460 C.3 1 UNK -0.0629 2 C1 -4.4590 0.6980 -0.3550 C.3 1 UNK 0.0805 3 O -5.3440 1.3670 0.5460 O.3 1 UNK -0.3893 4 C2 -4.9770 0.8500 -1.7860 C.3 1 UNK 0.0782 5 O1 -5.0430 2.2370 -2.1240 O.3 1 UNK -0.3895 6 C3 -4.0290 0.1350 -2.7510 C.3 1 UNK -0.0365 7 C4 -3.0630 1.3160 -0.2500 C.3 1 UNK -0.0273 8 H -1.5178 1.4859 1.2201 H 1 UNK 0.0231 9 H1 -2.4309 -0.0010 1.3132 H 1 UNK 0.0231 10 H2 -3.1354 1.4939 1.8809 H 1 UNK 0.0231 11 H3 -4.4102 -0.3405 -0.1020 H 1 UNK 0.0619 12 H4 -5.3881 2.3084 0.3165 H 1 UNK 0.2099 13 H5 -5.9531 0.4178 -1.8592 H 1 UNK 0.0616 14 H6 -4.1580 2.6285 -2.0575 H 1 UNK 0.2099 15 H7 -3.0529 0.5672 -2.6778 H 1 UNK 0.0255 16 H8 -4.3920 0.2413 -3.7519 H 1 UNK 0.0255 17 H9 -3.9792 -0.9035 -2.4981 H 1 UNK 0.0255 18 H10 -3.1263 2.3709 -0.4173 H 1 UNK 0.0288 19 H11 -2.4217 0.8765 -0.9852 H 1 UNK 0.0288 @BOND 1 6 4 1 2 5 4 1 3 4 2 1 4 2 7 1 5 2 3 1 6 7 1 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 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 @MOLECULE FDBF04898 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4590 0.6980 -0.3550 C.3 1 UNK 0.0699 2 O -5.3440 1.3670 0.5460 O.3 1 UNK -0.3925 3 C1 -4.9770 0.8500 -1.7860 C.3 1 UNK 0.0754 4 O1 -5.0430 2.2370 -2.1240 O.3 1 UNK -0.3898 5 C2 -4.0290 0.1350 -2.7510 C.3 1 UNK -0.0368 6 H -3.4825 1.1291 -0.2816 H 1 UNK 0.0583 7 H1 -4.4106 -0.3405 -0.1018 H 1 UNK 0.0583 8 H2 -5.3880 2.3085 0.3166 H 1 UNK 0.2095 9 H3 -5.9531 0.4178 -1.8592 H 1 UNK 0.0613 10 H4 -4.1580 2.6285 -2.0575 H 1 UNK 0.2099 11 H5 -3.0529 0.5672 -2.6778 H 1 UNK 0.0255 12 H6 -4.3920 0.2413 -3.7519 H 1 UNK 0.0255 13 H7 -3.9792 -0.9035 -2.4981 H 1 UNK 0.0255 @BOND 1 1 3 1 2 1 2 1 3 3 5 1 4 3 4 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 FDBF04899 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -9.1190 6.3560 -6.8580 N.4 1 UNK 0.2288 2 C -10.5630 6.0900 -6.8540 C.3 1 UNK -0.0445 3 C1 -6.0490 3.4700 -6.9520 C.3 1 UNK 0.0485 4 O -7.3400 3.1370 -6.4370 O.3 1 UNK -0.3713 5 C2 -8.1230 4.2680 -6.0480 C.3 1 UNK 0.0982 6 C3 -8.3650 5.1630 -7.2660 C.3 1 UNK 0.0037 7 C4 -7.0160 5.5870 -7.8550 C.3 1 UNK -0.0052 8 C5 -6.2080 4.3330 -8.2060 C.3 1 UNK -0.0243 9 C6 -7.3750 5.0600 -4.9730 C.3 1 UNK -0.0334 10 H -8.9214 7.1147 -7.5104 H 1 UNK 0.2014 11 H1 -8.8334 6.6136 -5.9133 H 1 UNK 0.2014 12 H2 -10.8783 5.8181 -7.8397 H 1 UNK 0.0777 13 H3 -11.0868 6.9693 -6.5418 H 1 UNK 0.0777 14 H4 -10.7762 5.2888 -6.1776 H 1 UNK 0.0777 15 H5 -5.4990 4.0134 -6.2123 H 1 UNK 0.0560 16 H6 -5.5215 2.5729 -7.2005 H 1 UNK 0.0560 17 H7 -9.0620 3.9355 -5.6573 H 1 UNK 0.0650 18 H8 -8.9259 4.6249 -8.0013 H 1 UNK 0.0876 19 H9 -7.1773 6.1687 -8.7385 H 1 UNK 0.0321 20 H10 -6.4785 6.1749 -7.1405 H 1 UNK 0.0321 21 H11 -5.2427 4.6190 -8.5685 H 1 UNK 0.0289 22 H12 -6.7190 3.7762 -8.9634 H 1 UNK 0.0289 23 H13 -6.4360 5.3925 -5.3636 H 1 UNK 0.0256 24 H14 -7.2057 4.4341 -4.1218 H 1 UNK 0.0256 25 H15 -7.9603 5.9071 -4.6820 H 1 UNK 0.0256 @BOND 1 8 7 1 2 8 3 1 3 7 6 1 4 6 1 1 5 6 5 1 6 3 4 1 7 1 2 1 8 4 5 1 9 5 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 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 FDBF04900 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3450 2.2720 -7.2840 O.3 1 UNK -0.3456 2 C -3.0980 -0.4420 -5.0410 C.3 1 UNK 0.0482 3 O1 -4.4770 -0.6960 -5.3170 O.3 1 UNK -0.3743 4 C1 -4.9940 0.0360 -6.4310 C.3 1 UNK 0.0820 5 C2 -4.8820 1.5360 -6.1490 C.3 1 UNK 0.0875 6 C3 -3.4170 1.8890 -5.8730 C.3 1 UNK -0.0220 7 C4 -2.9110 1.0390 -4.7040 C.3 1 UNK -0.0270 8 C5 -6.4620 -0.3350 -6.6480 C.3 1 UNK -0.0362 9 C6 -6.0490 3.4700 -6.9520 C.3 1 UNK 0.1599 10 O2 -7.3400 3.1370 -6.4370 O.3 1 UNK -0.3484 11 C7 -8.1230 4.2680 -6.0480 C.3 1 UNK 0.0589 12 C8 -8.3650 5.1630 -7.2660 C.3 1 UNK -0.0266 13 C9 -7.0160 5.5870 -7.8550 C.3 1 UNK -0.0461 14 C10 -6.2080 4.3330 -8.2060 C.3 1 UNK -0.0015 15 C11 -7.3750 5.0600 -4.9730 C.3 1 UNK -0.0386 16 H -2.5106 -0.6894 -5.9004 H 1 UNK 0.0560 17 H1 -2.7839 -1.0397 -4.2109 H 1 UNK 0.0560 18 H2 -4.4327 -0.2052 -7.3095 H 1 UNK 0.0619 19 H3 -5.4790 1.7868 -5.2972 H 1 UNK 0.0623 20 H4 -3.3390 2.9263 -5.6224 H 1 UNK 0.0292 21 H5 -2.8276 1.6929 -6.7442 H 1 UNK 0.0292 22 H6 -3.4661 1.2780 -3.8211 H 1 UNK 0.0288 23 H7 -1.8740 1.2411 -4.5349 H 1 UNK 0.0288 24 H8 -7.0243 -0.0942 -5.7701 H 1 UNK 0.0255 25 H9 -6.5395 -1.3839 -6.8446 H 1 UNK 0.0255 26 H10 -6.8491 0.2136 -7.4811 H 1 UNK 0.0255 27 H11 -5.4987 4.0131 -6.2123 H 1 UNK 0.0910 28 H12 -9.0620 3.9355 -5.6573 H 1 UNK 0.0594 29 H13 -8.9230 4.6227 -8.0020 H 1 UNK 0.0290 30 H14 -8.9172 6.0307 -6.9707 H 1 UNK 0.0290 31 H15 -7.1773 6.1687 -8.7385 H 1 UNK 0.0268 32 H16 -6.4785 6.1749 -7.1405 H 1 UNK 0.0268 33 H17 -5.2427 4.6190 -8.5685 H 1 UNK 0.0314 34 H18 -6.7190 3.7762 -8.9634 H 1 UNK 0.0314 35 H19 -6.4360 5.3925 -5.3636 H 1 UNK 0.0255 36 H20 -7.2057 4.4341 -4.1218 H 1 UNK 0.0255 37 H21 -7.9603 5.9071 -4.6820 H 1 UNK 0.0255 @BOND 1 14 13 1 2 14 9 1 3 13 12 1 4 1 9 1 5 1 5 1 6 12 11 1 7 9 10 1 8 8 4 1 9 10 11 1 10 4 5 1 11 4 3 1 12 5 6 1 13 11 15 1 14 6 7 1 15 3 2 1 16 2 7 1 17 2 16 1 18 2 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 8 25 1 27 8 26 1 28 9 27 1 29 11 28 1 30 12 29 1 31 12 30 1 32 13 31 1 33 13 32 1 34 14 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 15 37 1 @MOLECULE FDBF04901 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3450 2.2720 -7.2840 O.3 1 UNK -0.3670 2 N -9.1190 6.3560 -6.8580 N.4 1 UNK 0.2288 3 C -10.5630 6.0900 -6.8540 C.3 1 UNK -0.0445 4 C1 -6.0490 3.4700 -6.9520 C.3 1 UNK 0.1569 5 O1 -7.3400 3.1370 -6.4370 O.3 1 UNK -0.3430 6 C2 -8.1230 4.2680 -6.0480 C.3 1 UNK 0.1012 7 C3 -8.3650 5.1630 -7.2660 C.3 1 UNK 0.0039 8 C4 -7.0160 5.5870 -7.8550 C.3 1 UNK -0.0027 9 C5 -6.2080 4.3330 -8.2060 C.3 1 UNK 0.0034 10 C6 -7.3750 5.0600 -4.9730 C.3 1 UNK -0.0333 11 H -4.4689 2.4981 -7.6335 H 1 UNK 0.2125 12 H1 -8.9214 7.1147 -7.5104 H 1 UNK 0.2014 13 H2 -8.8334 6.6136 -5.9133 H 1 UNK 0.2014 14 H3 -10.8783 5.8181 -7.8397 H 1 UNK 0.0777 15 H4 -11.0868 6.9693 -6.5418 H 1 UNK 0.0777 16 H5 -10.7762 5.2888 -6.1776 H 1 UNK 0.0777 17 H6 -5.4987 4.0131 -6.2123 H 1 UNK 0.0907 18 H7 -9.0620 3.9355 -5.6573 H 1 UNK 0.0651 19 H8 -8.9259 4.6249 -8.0013 H 1 UNK 0.0876 20 H9 -7.1773 6.1687 -8.7385 H 1 UNK 0.0322 21 H10 -6.4785 6.1749 -7.1405 H 1 UNK 0.0322 22 H11 -5.2427 4.6190 -8.5685 H 1 UNK 0.0316 23 H12 -6.7190 3.7762 -8.9634 H 1 UNK 0.0316 24 H13 -6.4360 5.3925 -5.3636 H 1 UNK 0.0257 25 H14 -7.2057 4.4341 -4.1218 H 1 UNK 0.0257 26 H15 -7.9603 5.9071 -4.6820 H 1 UNK 0.0257 @BOND 1 9 8 1 2 9 4 1 3 8 7 1 4 1 4 1 5 7 2 1 6 7 6 1 7 4 5 1 8 2 3 1 9 5 6 1 10 6 10 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 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 FDBF04902 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.2970 6.3650 -6.8960 O.3 1 UNK -0.3740 2 C -5.4180 7.3320 -7.4750 C.3 1 UNK 0.0371 3 N -9.1190 6.3560 -6.8580 N.4 1 UNK 0.2307 4 C1 -10.5630 6.0900 -6.8540 C.3 1 UNK -0.0444 5 C2 -6.0490 3.4700 -6.9520 C.3 1 UNK 0.0508 6 O1 -7.3400 3.1370 -6.4370 O.3 1 UNK -0.3711 7 C3 -8.1230 4.2680 -6.0480 C.3 1 UNK 0.1007 8 C4 -8.3650 5.1630 -7.2660 C.3 1 UNK 0.0304 9 C5 -7.0160 5.5870 -7.8550 C.3 1 UNK 0.1051 10 C6 -6.2080 4.3330 -8.2060 C.3 1 UNK 0.0023 11 C7 -7.3750 5.0600 -4.9730 C.3 1 UNK -0.0333 12 H -4.9188 7.8711 -6.6972 H 1 UNK 0.0524 13 H1 -5.9835 8.0138 -8.0753 H 1 UNK 0.0524 14 H2 -4.6937 6.8350 -8.0860 H 1 UNK 0.0524 15 H3 -8.9214 7.1147 -7.5104 H 1 UNK 0.2015 16 H4 -8.8334 6.6136 -5.9133 H 1 UNK 0.2015 17 H5 -10.8783 5.8181 -7.8397 H 1 UNK 0.0777 18 H6 -11.0868 6.9693 -6.5418 H 1 UNK 0.0777 19 H7 -10.7762 5.2888 -6.1776 H 1 UNK 0.0777 20 H8 -5.4990 4.0134 -6.2123 H 1 UNK 0.0561 21 H9 -5.5215 2.5729 -7.2005 H 1 UNK 0.0561 22 H10 -9.0620 3.9355 -5.6573 H 1 UNK 0.0651 23 H11 -8.9259 4.6249 -8.0013 H 1 UNK 0.0902 24 H12 -7.1755 6.1736 -8.7356 H 1 UNK 0.0654 25 H13 -5.2427 4.6190 -8.5685 H 1 UNK 0.0314 26 H14 -6.7190 3.7762 -8.9634 H 1 UNK 0.0314 27 H15 -6.4360 5.3925 -5.3636 H 1 UNK 0.0257 28 H16 -7.2057 4.4341 -4.1218 H 1 UNK 0.0257 29 H17 -7.9603 5.9071 -4.6820 H 1 UNK 0.0257 @BOND 1 10 9 1 2 10 5 1 3 9 8 1 4 9 1 1 5 2 1 1 6 8 3 1 7 8 7 1 8 5 6 1 9 3 4 1 10 6 7 1 11 7 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 5 20 1 21 5 21 1 22 7 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 29 11 29 1 @MOLECULE FDBF04903 43 44 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.3450 2.2720 -7.2840 O.3 1 UNK -0.3456 2 C -3.0980 -0.4420 -5.0410 C.3 1 UNK 0.0482 3 O1 -4.4770 -0.6960 -5.3170 O.3 1 UNK -0.3743 4 C1 -4.9940 0.0360 -6.4310 C.3 1 UNK 0.0820 5 C2 -4.8820 1.5360 -6.1490 C.3 1 UNK 0.0875 6 C3 -3.4170 1.8890 -5.8730 C.3 1 UNK -0.0220 7 C4 -2.9110 1.0390 -4.7040 C.3 1 UNK -0.0270 8 C5 -6.4620 -0.3350 -6.6480 C.3 1 UNK -0.0362 9 N -9.1190 6.3560 -6.8580 N.4 1 UNK 0.2288 10 C6 -10.5630 6.0900 -6.8540 C.3 1 UNK -0.0445 11 C7 -6.0490 3.4700 -6.9520 C.3 1 UNK 0.1604 12 O2 -7.3400 3.1370 -6.4370 O.3 1 UNK -0.3428 13 C8 -8.1230 4.2680 -6.0480 C.3 1 UNK 0.1012 14 C9 -8.3650 5.1630 -7.2660 C.3 1 UNK 0.0039 15 C10 -7.0160 5.5870 -7.8550 C.3 1 UNK -0.0027 16 C11 -6.2080 4.3330 -8.2060 C.3 1 UNK 0.0036 17 C12 -7.3750 5.0600 -4.9730 C.3 1 UNK -0.0333 18 H -2.5106 -0.6894 -5.9004 H 1 UNK 0.0560 19 H1 -2.7839 -1.0397 -4.2109 H 1 UNK 0.0560 20 H2 -4.4327 -0.2052 -7.3095 H 1 UNK 0.0619 21 H3 -5.4790 1.7868 -5.2972 H 1 UNK 0.0623 22 H4 -3.3390 2.9263 -5.6224 H 1 UNK 0.0292 23 H5 -2.8276 1.6929 -6.7442 H 1 UNK 0.0292 24 H6 -3.4661 1.2780 -3.8211 H 1 UNK 0.0288 25 H7 -1.8740 1.2411 -4.5349 H 1 UNK 0.0288 26 H8 -7.0243 -0.0942 -5.7701 H 1 UNK 0.0255 27 H9 -6.5395 -1.3839 -6.8446 H 1 UNK 0.0255 28 H10 -6.8491 0.2136 -7.4811 H 1 UNK 0.0255 29 H11 -8.9214 7.1147 -7.5104 H 1 UNK 0.2014 30 H12 -8.8334 6.6136 -5.9133 H 1 UNK 0.2014 31 H13 -10.8783 5.8181 -7.8397 H 1 UNK 0.0777 32 H14 -11.0868 6.9693 -6.5418 H 1 UNK 0.0777 33 H15 -10.7762 5.2888 -6.1776 H 1 UNK 0.0777 34 H16 -5.4987 4.0131 -6.2123 H 1 UNK 0.0910 35 H17 -9.0620 3.9355 -5.6573 H 1 UNK 0.0651 36 H18 -8.9259 4.6249 -8.0013 H 1 UNK 0.0876 37 H19 -7.1773 6.1687 -8.7385 H 1 UNK 0.0322 38 H20 -6.4785 6.1749 -7.1405 H 1 UNK 0.0322 39 H21 -5.2427 4.6190 -8.5685 H 1 UNK 0.0316 40 H22 -6.7190 3.7762 -8.9634 H 1 UNK 0.0316 41 H23 -6.4360 5.3925 -5.3636 H 1 UNK 0.0257 42 H24 -7.2057 4.4341 -4.1218 H 1 UNK 0.0257 43 H25 -7.9603 5.9071 -4.6820 H 1 UNK 0.0257 @BOND 1 16 15 1 2 16 11 1 3 15 14 1 4 1 11 1 5 1 5 1 6 14 9 1 7 14 13 1 8 11 12 1 9 9 10 1 10 8 4 1 11 12 13 1 12 4 5 1 13 4 3 1 14 5 6 1 15 13 17 1 16 6 7 1 17 3 2 1 18 2 7 1 19 2 18 1 20 2 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 8 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 10 33 1 35 11 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 15 38 1 40 16 39 1 41 16 40 1 42 17 41 1 43 17 42 1 44 17 43 1 @MOLECULE FDBF04904 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.2970 6.3650 -6.8960 O.3 1 UNK -0.3739 2 C -5.4180 7.3320 -7.4750 C.3 1 UNK 0.0371 3 O1 -5.3450 2.2720 -7.2840 O.3 1 UNK -0.3669 4 N -9.1190 6.3560 -6.8580 N.4 1 UNK 0.2307 5 C1 -10.5630 6.0900 -6.8540 C.3 1 UNK -0.0444 6 C2 -6.0490 3.4700 -6.9520 C.3 1 UNK 0.1593 7 O2 -7.3400 3.1370 -6.4370 O.3 1 UNK -0.3429 8 C3 -8.1230 4.2680 -6.0480 C.3 1 UNK 0.1036 9 C4 -8.3650 5.1630 -7.2660 C.3 1 UNK 0.0306 10 C5 -7.0160 5.5870 -7.8550 C.3 1 UNK 0.1076 11 C6 -6.2080 4.3330 -8.2060 C.3 1 UNK 0.0299 12 C7 -7.3750 5.0600 -4.9730 C.3 1 UNK -0.0332 13 H -4.9188 7.8711 -6.6972 H 1 UNK 0.0524 14 H1 -5.9835 8.0138 -8.0753 H 1 UNK 0.0524 15 H2 -4.6937 6.8350 -8.0860 H 1 UNK 0.0524 16 H3 -4.4689 2.4981 -7.6335 H 1 UNK 0.2125 17 H4 -8.9214 7.1147 -7.5104 H 1 UNK 0.2015 18 H5 -8.8334 6.6136 -5.9133 H 1 UNK 0.2015 19 H6 -10.8783 5.8181 -7.8397 H 1 UNK 0.0777 20 H7 -11.0868 6.9693 -6.5418 H 1 UNK 0.0777 21 H8 -10.7762 5.2888 -6.1776 H 1 UNK 0.0777 22 H9 -5.4987 4.0131 -6.2123 H 1 UNK 0.0908 23 H10 -9.0620 3.9355 -5.6573 H 1 UNK 0.0652 24 H11 -8.9259 4.6249 -8.0013 H 1 UNK 0.0902 25 H12 -7.1755 6.1736 -8.7356 H 1 UNK 0.0655 26 H13 -5.2427 4.6190 -8.5685 H 1 UNK 0.0341 27 H14 -6.7190 3.7762 -8.9634 H 1 UNK 0.0341 28 H15 -6.4360 5.3925 -5.3636 H 1 UNK 0.0257 29 H16 -7.2057 4.4341 -4.1218 H 1 UNK 0.0257 30 H17 -7.9603 5.9071 -4.6820 H 1 UNK 0.0257 @BOND 1 11 10 1 2 11 6 1 3 10 9 1 4 10 1 1 5 2 1 1 6 3 6 1 7 9 4 1 8 9 8 1 9 6 7 1 10 4 5 1 11 7 8 1 12 8 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 5 21 1 22 6 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 FDBF04905 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0000 1.2670 -1.0820 C.3 1 UNK -0.0564 2 C1 0.8160 -0.2440 -0.9330 C.3 1 UNK -0.0122 3 S -0.8850 -0.5980 -0.4110 S.3 1 UNK -0.1785 4 H 2.0033 1.4755 -1.3899 H 1 UNK 0.0237 5 H1 0.8085 1.7439 -0.1435 H 1 UNK 0.0237 6 H2 0.3169 1.6387 -1.8169 H 1 UNK 0.0237 7 H3 1.4992 -0.6157 -0.1981 H 1 UNK 0.0371 8 H4 1.0074 -0.7207 -1.8716 H 1 UNK 0.0371 9 H5 -1.1285 0.0078 0.7820 H 1 UNK 0.1016 @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 @MOLECULE FDBF04906 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9060 -2.3560 -0.2950 C.ar 1 UNK 0.0047 2 C1 -2.0690 -3.0130 0.0870 C.ar 1 UNK -0.0486 3 C2 -2.0860 -4.3910 0.1730 C.ar 1 UNK -0.0607 4 C3 -0.9400 -5.1190 -0.1120 C.ar 1 UNK -0.0617 5 C4 0.2230 -4.4630 -0.4890 C.ar 1 UNK -0.0607 6 C5 0.2410 -3.0860 -0.5810 C.ar 1 UNK -0.0486 7 S -0.8850 -0.5980 -0.4110 S.3 1 UNK -0.1426 8 H -2.9197 -2.4715 0.3063 H 1 UNK 0.0628 9 H1 -2.9519 -4.8797 0.4495 H 1 UNK 0.0618 10 H2 -0.9525 -6.1487 -0.0436 H 1 UNK 0.0618 11 H3 1.0752 -5.0051 -0.7008 H 1 UNK 0.0618 12 H4 1.1062 -2.5988 -0.8622 H 1 UNK 0.0628 13 H5 0.3509 -0.1840 -0.7992 H 1 UNK 0.1071 @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 2 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF04907 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9060 -2.3560 -0.2950 C.ar 1 UNK -0.0615 2 C1 -2.0690 -3.0130 0.0870 C.ar 1 UNK -0.0583 3 C2 -2.0860 -4.3910 0.1730 C.ar 1 UNK -0.0192 4 C3 -0.9400 -5.1190 -0.1120 C.ar 1 UNK 0.1332 5 C4 0.2230 -4.4630 -0.4890 C.ar 1 UNK -0.0192 6 C5 0.2410 -3.0860 -0.5810 C.ar 1 UNK -0.0583 7 O -0.9570 -6.4760 -0.0230 O.3 1 UNK -0.4116 8 C6 -0.3710 -7.0480 1.0520 C.2 1 UNK 0.4053 9 N 0.0970 -6.3040 2.0090 N.am 1 UNK -0.2839 10 O1 -0.2720 -8.3920 1.1310 O.2 1 UNK -0.2260 11 C7 0.7320 -6.9250 3.1740 C.3 1 UNK 0.0032 12 H -0.8941 -1.3265 -0.3663 H 1 UNK 0.0618 13 H1 -2.9197 -2.4715 0.3063 H 1 UNK 0.0619 14 H2 -2.9519 -4.8797 0.4495 H 1 UNK 0.0654 15 H3 1.0752 -5.0051 -0.7008 H 1 UNK 0.0654 16 H4 1.1062 -2.5988 -0.8622 H 1 UNK 0.0619 17 H5 0.0249 -5.3238 1.9512 H 1 UNK 0.1517 18 H6 0.7192 -7.9891 3.0623 H 1 UNK 0.0427 19 H7 0.1965 -6.6528 4.0595 H 1 UNK 0.0427 20 H8 1.7442 -6.5867 3.2512 H 1 UNK 0.0427 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 1 2 ar 5 4 7 1 6 4 3 ar 7 7 8 1 8 2 3 ar 9 8 10 2 10 8 9 am 11 9 11 1 12 1 12 1 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 9 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF04908 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9060 -2.3560 -0.2950 C.ar 1 UNK 0.0079 2 C1 -2.0690 -3.0130 0.0870 C.ar 1 UNK -0.0483 3 C2 -2.0860 -4.3910 0.1730 C.ar 1 UNK -0.0607 4 C3 -0.9400 -5.1190 -0.1120 C.ar 1 UNK -0.0617 5 C4 0.2230 -4.4630 -0.4890 C.ar 1 UNK -0.0607 6 C5 0.2410 -3.0860 -0.5810 C.ar 1 UNK -0.0483 7 C6 1.0000 1.2670 -1.0820 C.3 1 UNK -0.0559 8 C7 0.8160 -0.2440 -0.9330 C.3 1 UNK -0.0045 9 S -0.8850 -0.5980 -0.4110 S.3 1 UNK -0.1255 10 H -2.9197 -2.4715 0.3063 H 1 UNK 0.0629 11 H1 -2.9519 -4.8797 0.4495 H 1 UNK 0.0618 12 H2 -0.9525 -6.1487 -0.0436 H 1 UNK 0.0618 13 H3 1.0752 -5.0051 -0.7008 H 1 UNK 0.0618 14 H4 1.1062 -2.5988 -0.8622 H 1 UNK 0.0629 15 H5 2.0033 1.4755 -1.3899 H 1 UNK 0.0238 16 H6 0.8085 1.7439 -0.1435 H 1 UNK 0.0238 17 H7 0.3169 1.6387 -1.8169 H 1 UNK 0.0238 18 H8 1.4992 -0.6157 -0.1981 H 1 UNK 0.0377 19 H9 1.0074 -0.7207 -1.8716 H 1 UNK 0.0377 @BOND 1 7 8 1 2 8 9 1 3 6 5 ar 4 6 1 ar 5 5 4 ar 6 9 1 1 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 18 8 18 1 19 8 19 1 @MOLECULE FDBF04909 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9060 -2.3560 -0.2950 C.ar 1 UNK -0.0618 2 C1 -2.0690 -3.0130 0.0870 C.ar 1 UNK -0.0618 3 C2 -2.0860 -4.3910 0.1730 C.ar 1 UNK -0.0618 4 C3 -0.9400 -5.1190 -0.1120 C.ar 1 UNK -0.0618 5 C4 0.2230 -4.4630 -0.4890 C.ar 1 UNK -0.0618 6 C5 0.2410 -3.0860 -0.5810 C.ar 1 UNK -0.0618 7 H -0.8941 -1.3265 -0.3663 H 1 UNK 0.0618 8 H1 -2.9197 -2.4715 0.3063 H 1 UNK 0.0618 9 H2 -2.9519 -4.8797 0.4495 H 1 UNK 0.0618 10 H3 -0.9525 -6.1487 -0.0436 H 1 UNK 0.0618 11 H4 1.0752 -5.0051 -0.7008 H 1 UNK 0.0618 12 H5 1.1062 -2.5988 -0.8622 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 FDBF04910 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.5210 -2.1860 -1.5700 C.3 1 UNK 0.0817 2 O -5.6110 -3.6210 -1.3640 O.3 1 UNK -0.4677 3 C1 -4.5660 -4.2170 -0.7680 C.2 1 UNK 0.3111 4 O1 -3.6080 -3.5620 -0.4310 O.2 1 UNK -0.2505 5 C2 -3.8580 -5.1490 1.9090 C.2 1 UNK -0.0809 6 C3 -3.3720 -5.5130 3.0690 C.2 1 UNK -0.0793 7 C4 -3.1710 -6.9750 3.3770 C.3 1 UNK -0.0440 8 C5 -3.0130 -4.4710 4.0970 C.3 1 UNK -0.0440 9 C6 -4.5880 -5.7030 -0.5200 C.3 1 UNK 0.0688 10 C7 -5.6720 -6.2490 0.4110 C.3 1 UNK -0.0144 11 C8 -4.2170 -6.1910 0.8810 C.3 1 UNK -0.0033 12 C9 -6.6510 -5.2430 1.0200 C.3 1 UNK -0.0585 13 C10 -6.2550 -7.6250 0.0870 C.3 1 UNK -0.0585 14 H -6.4116 -1.8381 -2.0502 H 1 UNK 0.0661 15 H1 -4.6744 -1.9666 -2.1864 H 1 UNK 0.0661 16 H2 -5.4107 -1.6963 -0.6251 H 1 UNK 0.0661 17 H3 -3.9953 -4.1481 1.6985 H 1 UNK 0.0575 18 H4 -3.4783 -7.5620 2.5369 H 1 UNK 0.0274 19 H5 -3.7555 -7.2430 4.2323 H 1 UNK 0.0274 20 H6 -2.1365 -7.1577 3.5805 H 1 UNK 0.0274 21 H7 -3.2218 -3.4972 3.7058 H 1 UNK 0.0274 22 H8 -1.9717 -4.5454 4.3316 H 1 UNK 0.0274 23 H9 -3.5906 -4.6306 4.9834 H 1 UNK 0.0274 24 H10 -4.2586 -5.9294 -1.5125 H 1 UNK 0.0425 25 H11 -3.5201 -6.9005 1.2758 H 1 UNK 0.0356 26 H12 -7.6248 -5.3964 0.6040 H 1 UNK 0.0235 27 H13 -6.3224 -4.2484 0.8015 H 1 UNK 0.0235 28 H14 -6.6904 -5.3807 2.0804 H 1 UNK 0.0235 29 H15 -5.4911 -8.2465 -0.3314 H 1 UNK 0.0235 30 H16 -7.0529 -7.5173 -0.6177 H 1 UNK 0.0235 31 H17 -6.6289 -8.0740 0.9834 H 1 UNK 0.0235 @BOND 1 1 2 1 2 2 3 1 3 3 9 1 4 3 4 2 5 9 10 1 6 9 11 1 7 13 10 1 8 10 11 1 9 10 12 1 10 11 5 1 11 5 6 2 12 6 7 1 13 6 8 1 14 1 14 1 15 1 15 1 16 1 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 9 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 @MOLECULE FDBF04911 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2850 0.7200 0.3350 C.3 1 UNK 0.0798 2 O -0.2530 -0.7000 0.1730 O.2 1 UNK -0.4829 3 C1 0.3700 -1.1810 -0.9370 C.2 1 UNK 0.2365 4 C2 0.4470 -2.5810 -1.1740 C.1 1 UNK -0.2058 5 C3 1.1030 -3.0260 -2.3490 C.2 1 UNK 0.0554 6 C4 1.6360 -2.1130 -3.1860 C.2 1 UNK 0.3267 7 O1 1.5470 -0.8040 -2.9250 O.2 1 UNK -0.2159 8 C5 0.9320 -0.3370 -1.8300 C.2 1 UNK 0.3680 9 O2 -0.0480 -3.3780 -0.3920 O.3 1 UNK -0.7946 10 H -0.7998 0.9641 1.2407 H 1 UNK 0.0660 11 H1 -0.7947 1.1623 -0.4953 H 1 UNK 0.0660 12 H2 0.7156 1.0964 0.3809 H 1 UNK 0.0660 13 H3 1.1717 -4.0337 -2.5608 H 1 UNK 0.0774 14 H4 2.1200 -2.4289 -4.0410 H 1 UNK 0.1766 15 H5 0.8870 0.6810 -1.6665 H 1 UNK 0.1807 @BOND 1 6 7 2 2 6 5 0 3 7 8 2 4 5 4 2 5 8 3 0 6 4 3 2 7 4 9 0 8 3 2 1 9 2 1 1 10 1 10 1 11 1 11 1 12 1 12 1 13 5 13 1 14 6 14 1 15 8 15 1 @MOLECULE FDBF04912 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3410 -2.5740 -4.4350 C.3 1 UNK 0.0524 2 C1 0.3700 -1.1810 -0.9370 C.2 1 UNK 0.0523 3 C2 0.4470 -2.5810 -1.1740 C.1 1 UNK -0.2479 4 C3 1.1030 -3.0260 -2.3490 C.2 1 UNK 0.0551 5 C4 1.6360 -2.1130 -3.1860 C.2 1 UNK 0.3345 6 O 1.5470 -0.8040 -2.9250 O.2 1 UNK -0.2169 7 C5 0.9320 -0.3370 -1.8300 C.2 1 UNK 0.3268 8 O1 -0.0480 -3.3780 -0.3920 O.3 1 UNK -0.7970 9 H 2.6990 -1.7237 -4.9770 H 1 UNK 0.0364 10 H1 1.6582 -3.1255 -5.0470 H 1 UNK 0.0364 11 H2 3.1665 -3.2002 -4.1681 H 1 UNK 0.0364 12 H3 -0.1068 -0.8160 -0.0977 H 1 UNK 0.0773 13 H4 1.1717 -4.0337 -2.5608 H 1 UNK 0.0776 14 H5 0.8870 0.6810 -1.6665 H 1 UNK 0.1766 @BOND 1 1 5 1 2 5 6 2 3 5 4 0 4 6 7 2 5 4 3 2 6 7 2 0 7 3 2 2 8 3 8 0 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 4 13 1 14 7 14 1 @MOLECULE FDBF04913 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3410 -2.5740 -4.4350 C.3 1 UNK 0.0524 2 C1 -0.2850 0.7200 0.3350 C.3 1 UNK 0.0798 3 O -0.2530 -0.7000 0.1730 O.2 1 UNK -0.4829 4 C2 0.3700 -1.1810 -0.9370 C.2 1 UNK 0.2365 5 C3 0.4470 -2.5810 -1.1740 C.1 1 UNK -0.2055 6 C4 1.1030 -3.0260 -2.3490 C.2 1 UNK 0.0583 7 C5 1.6360 -2.1130 -3.1860 C.2 1 UNK 0.3348 8 O1 1.5470 -0.8040 -2.9250 O.2 1 UNK -0.2130 9 C6 0.9320 -0.3370 -1.8300 C.2 1 UNK 0.3684 10 O2 -0.0480 -3.3780 -0.3920 O.3 1 UNK -0.7945 11 H 2.6990 -1.7237 -4.9770 H 1 UNK 0.0364 12 H1 1.6582 -3.1255 -5.0470 H 1 UNK 0.0364 13 H2 3.1665 -3.2002 -4.1681 H 1 UNK 0.0364 14 H3 -0.7998 0.9641 1.2407 H 1 UNK 0.0660 15 H4 -0.7947 1.1623 -0.4953 H 1 UNK 0.0660 16 H5 0.7156 1.0964 0.3809 H 1 UNK 0.0660 17 H6 1.1717 -4.0337 -2.5608 H 1 UNK 0.0777 18 H7 0.8870 0.6810 -1.6665 H 1 UNK 0.1807 @BOND 1 1 7 1 2 7 8 2 3 7 6 0 4 8 9 2 5 6 5 2 6 9 4 0 7 5 4 2 8 5 10 0 9 4 3 1 10 3 2 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 6 17 1 18 9 18 1 @MOLECULE FDBF04914 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3700 -1.1810 -0.9370 C.2 1 UNK 0.0522 2 C1 0.4470 -2.5810 -1.1740 C.1 1 UNK -0.2481 3 C2 1.1030 -3.0260 -2.3490 C.2 1 UNK 0.0522 4 C3 1.6360 -2.1130 -3.1860 C.2 1 UNK 0.3264 5 O 1.5470 -0.8040 -2.9250 O.2 1 UNK -0.2199 6 C4 0.9320 -0.3370 -1.8300 C.2 1 UNK 0.3264 7 O1 -0.0480 -3.3780 -0.3920 O.3 1 UNK -0.7970 8 H -0.1068 -0.8160 -0.0977 H 1 UNK 0.0773 9 H1 1.1717 -4.0337 -2.5608 H 1 UNK 0.0773 10 H2 2.1200 -2.4289 -4.0410 H 1 UNK 0.1766 11 H3 0.8870 0.6810 -1.6665 H 1 UNK 0.1766 @BOND 1 1 2 2 2 1 6 0 3 2 3 2 4 2 7 0 5 3 4 0 6 4 5 2 7 5 6 2 8 1 8 1 9 3 9 1 10 4 10 1 11 6 11 1 @MOLECULE FDBF04915 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.3953 2 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0418 3 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0414 4 H 0.6844 -1.4349 -1.1792 H 1 UNK 0.2094 5 H1 -0.5198 1.8712 0.8903 H 1 UNK 0.0252 6 H2 -0.5367 1.8801 -0.8569 H 1 UNK 0.0252 7 H3 0.9848 1.8965 0.0022 H 1 UNK 0.0252 8 H4 0.5197 -0.3582 0.8689 H 1 UNK 0.0554 9 H5 -1.0017 -0.3746 0.0099 H 1 UNK 0.0554 @BOND 1 1 3 1 2 3 2 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 @MOLECULE FDBF04916 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.3652 2 P 0.8770 -2.0260 -1.5100 P.3 1 UNK 0.0687 3 S 2.2190 -2.7240 -0.4210 S.3 1 UNK -0.1258 4 H -0.0274 -0.1017 -1.7407 H 1 UNK 0.2153 5 H1 1.2389 -2.1677 -2.8341 H 1 UNK 0.0985 6 H2 1.8623 -2.5844 0.8839 H 1 UNK 0.1085 @BOND 1 2 1 1 2 2 3 1 3 1 4 1 4 2 5 1 5 3 6 1 @MOLECULE FDBF04917 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6720 -2.9190 -1.2090 C.ar 1 UNK -0.0164 2 C1 -1.5980 -3.0600 -2.2260 C.ar 1 UNK -0.0536 3 C2 -2.7770 -3.7450 -1.9980 C.ar 1 UNK -0.0611 4 C3 -3.0340 -4.2810 -0.7500 C.ar 1 UNK -0.0617 5 C4 -2.1110 -4.1360 0.2690 C.ar 1 UNK -0.0611 6 C5 -0.9300 -3.4550 0.0390 C.ar 1 UNK -0.0536 7 P 0.8770 -2.0260 -1.5100 P.3 1 UNK -0.0335 8 S 2.2190 -2.7240 -0.4210 S.3 1 UNK -0.1488 9 H -1.4090 -2.6537 -3.1557 H 1 UNK 0.0624 10 H1 -3.4649 -3.8561 -2.7592 H 1 UNK 0.0618 11 H2 -3.9154 -4.7897 -0.5788 H 1 UNK 0.0618 12 H3 -2.3034 -4.5358 1.2007 H 1 UNK 0.0618 13 H4 -0.2406 -3.3467 0.7993 H 1 UNK 0.0624 14 H5 0.7001 -0.6881 -1.2216 H 1 UNK 0.0733 15 H6 2.3935 -4.0425 -0.7052 H 1 UNK 0.1066 @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 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 @MOLECULE FDBF04918 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.3505 2 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0412 3 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0498 4 P 0.8770 -2.0260 -1.5100 P.3 1 UNK 0.0727 5 S 2.2190 -2.7240 -0.4210 S.3 1 UNK -0.1255 6 H -0.5198 1.8712 0.8903 H 1 UNK 0.0252 7 H1 -0.5367 1.8801 -0.8569 H 1 UNK 0.0252 8 H2 0.9848 1.8965 0.0022 H 1 UNK 0.0252 9 H3 0.5197 -0.3582 0.8689 H 1 UNK 0.0561 10 H4 -1.0017 -0.3746 0.0099 H 1 UNK 0.0561 11 H5 1.2389 -2.1677 -2.8341 H 1 UNK 0.0987 12 H6 1.8623 -2.5844 0.8839 H 1 UNK 0.1085 @BOND 1 4 1 1 2 4 5 1 3 1 3 1 4 3 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 5 12 1 @MOLECULE FDBF04919 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8070 -3.4130 -3.3620 C.ar 1 UNK -0.0616 2 C1 0.9610 -4.4310 -3.7800 C.ar 1 UNK -0.0596 3 C2 1.4800 -5.6720 -4.0960 C.ar 1 UNK -0.0315 4 C3 2.8380 -5.9030 -3.9860 C.ar 1 UNK 0.1262 5 C4 3.6820 -4.8930 -3.5650 C.ar 1 UNK -0.0315 6 C5 3.1700 -3.6480 -3.2530 C.ar 1 UNK -0.0596 7 N 3.3900 -7.2360 -4.3200 N.pl3 1 UNK 0.0564 8 O 4.5870 -7.4410 -4.2240 O.2 1 UNK -0.1261 9 O1 2.6470 -8.1270 -4.6910 O.2 1 UNK -0.1261 10 H 1.4228 -2.4830 -3.1327 H 1 UNK 0.0618 11 H1 -0.0542 -4.2612 -3.8547 H 1 UNK 0.0618 12 H2 0.8528 -6.4271 -4.4145 H 1 UNK 0.0640 13 H3 4.6957 -5.0687 -3.4835 H 1 UNK 0.0640 14 H4 3.8008 -2.8939 -2.9393 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 7 8 2 9 7 9 2 10 1 10 1 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF04920 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0000 -1.9110 -8.1210 C.3 1 UNK -0.0362 2 C1 6.2750 -2.2060 -9.5970 C.3 1 UNK 0.0822 3 O 7.2070 -1.3670 -10.2810 O.3 1 UNK -0.3688 4 C2 5.8350 -1.1630 -10.6260 C.3 1 UNK 0.0822 5 C3 5.3620 -1.6640 -11.9920 C.3 1 UNK -0.0362 6 H 5.2875 -2.6143 -7.7434 H 1 UNK 0.0255 7 H1 5.6095 -0.9197 -8.0221 H 1 UNK 0.0255 8 H2 6.9107 -1.9927 -7.5653 H 1 UNK 0.0255 9 H3 6.1417 -3.2591 -9.4624 H 1 UNK 0.0619 10 H4 5.1593 -0.3335 -10.6412 H 1 UNK 0.0619 11 H5 5.9038 -2.5485 -12.2547 H 1 UNK 0.0255 12 H6 5.5352 -0.9077 -12.7288 H 1 UNK 0.0255 13 H7 4.3163 -1.8862 -11.9479 H 1 UNK 0.0255 @BOND 1 5 4 1 2 4 3 1 3 4 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 4 10 1 11 5 11 1 12 5 12 1 13 5 13 1 @MOLECULE FDBF04921 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2750 -2.2060 -9.5970 C.3 1 UNK 0.0772 2 O 7.2070 -1.3670 -10.2810 O.3 1 UNK -0.3685 3 C1 5.8350 -1.1630 -10.6260 C.3 1 UNK 0.0898 4 C2 5.3620 -1.6640 -11.9920 C.3 1 UNK -0.0337 5 C3 5.1500 0.1030 -10.1100 C.3 1 UNK -0.0247 6 C4 4.6820 0.9500 -11.2950 C.3 1 UNK -0.0626 7 H 6.2173 -3.2497 -9.8256 H 1 UNK 0.0589 8 H1 6.0425 -2.4257 -8.5759 H 1 UNK 0.0589 9 H2 5.0881 -0.8292 -12.6028 H 1 UNK 0.0258 10 H3 4.5149 -2.3048 -11.8631 H 1 UNK 0.0258 11 H4 6.1522 -2.2083 -12.4655 H 1 UNK 0.0258 12 H5 4.3064 -0.1675 -9.5099 H 1 UNK 0.0291 13 H6 5.8418 0.6671 -9.5201 H 1 UNK 0.0291 14 H7 3.9901 0.3862 -11.8852 H 1 UNK 0.0231 15 H8 5.5254 1.2204 -11.8953 H 1 UNK 0.0231 16 H9 4.2031 1.8358 -10.9332 H 1 UNK 0.0231 @BOND 1 4 3 1 2 6 5 1 3 3 2 1 4 3 5 1 5 3 1 1 6 2 1 1 7 1 7 1 8 1 8 1 9 4 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 FDBF04922 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5380 0.4100 1.0960 C.3 1 UNK -0.0613 2 C1 0.7430 -1.1030 1.0050 C.3 1 UNK -0.0305 3 C2 1.2900 -1.4560 -0.3540 C.ar 1 UNK -0.0474 4 C3 2.6570 -1.4910 -0.5600 C.ar 1 UNK -0.0551 5 C4 3.1610 -1.8190 -1.8040 C.ar 1 UNK -0.0199 6 C5 2.2940 -2.1030 -2.8500 C.ar 1 UNK 0.1169 7 C6 0.9230 -2.0610 -2.6420 C.ar 1 UNK -0.0199 8 C7 0.4240 -1.7380 -1.3950 C.ar 1 UNK -0.0551 9 O 2.7870 -2.4210 -4.0750 O.3 1 UNK -0.5068 10 H 0.1496 0.6599 2.0612 H 1 UNK 0.0233 11 H1 -0.1535 0.7223 0.3415 H 1 UNK 0.0233 12 H2 1.4745 0.9063 0.9490 H 1 UNK 0.0233 13 H3 1.4344 -1.4151 1.7596 H 1 UNK 0.0311 14 H4 -0.1937 -1.5989 1.1518 H 1 UNK 0.0311 15 H5 3.3012 -1.2720 0.2160 H 1 UNK 0.0621 16 H6 4.1813 -1.8528 -1.9553 H 1 UNK 0.0654 17 H7 0.2763 -2.2709 -3.4184 H 1 UNK 0.0654 18 H8 -0.5958 -1.7071 -1.2400 H 1 UNK 0.0621 19 H9 2.2010 -2.6126 -4.7806 H 1 UNK 0.2921 @BOND 1 9 6 1 2 6 7 ar 3 6 5 ar 4 7 8 ar 5 5 4 ar 6 8 3 ar 7 4 3 ar 8 3 2 1 9 2 1 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 5 16 1 17 7 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF04923 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0000 -1.9110 -8.1210 C.3 1 UNK -0.0270 2 C1 6.2750 -2.2060 -9.5970 C.3 1 UNK 0.0847 3 O 7.2070 -1.3670 -10.2810 O.3 1 UNK -0.3685 4 C2 5.8350 -1.1630 -10.6260 C.3 1 UNK 0.0824 5 C3 5.3620 -1.6640 -11.9920 C.3 1 UNK -0.0362 6 C4 6.4580 -3.0970 -7.2700 C.3 1 UNK -0.0628 7 H 4.9514 -1.7534 -7.9781 H 1 UNK 0.0288 8 H1 6.5360 -1.0329 -7.8269 H 1 UNK 0.0288 9 H2 6.1417 -3.2591 -9.4624 H 1 UNK 0.0622 10 H3 5.1593 -0.3335 -10.6412 H 1 UNK 0.0619 11 H4 5.9038 -2.5485 -12.2547 H 1 UNK 0.0255 12 H5 5.5352 -0.9077 -12.7288 H 1 UNK 0.0255 13 H6 4.3163 -1.8862 -11.9479 H 1 UNK 0.0255 14 H7 5.9220 -3.9751 -7.5641 H 1 UNK 0.0231 15 H8 6.2657 -2.8907 -6.2378 H 1 UNK 0.0231 16 H9 7.5066 -3.2546 -7.4129 H 1 UNK 0.0231 @BOND 1 5 4 1 2 4 3 1 3 4 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 4 10 1 11 5 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 6 16 1 @MOLECULE FDBF04924 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0000 -1.9110 -8.1210 C.3 1 UNK -0.0360 2 C1 6.2750 -2.2060 -9.5970 C.3 1 UNK 0.0853 3 O 7.2070 -1.3670 -10.2810 O.3 1 UNK -0.3653 4 C2 5.8350 -1.1630 -10.6260 C.3 1 UNK 0.0927 5 C3 5.3620 -1.6640 -11.9920 C.3 1 UNK -0.0334 6 C4 5.1500 0.1030 -10.1100 C.3 1 UNK -0.0244 7 C5 4.6820 0.9500 -11.2950 C.3 1 UNK -0.0626 8 H 5.2875 -2.6143 -7.7434 H 1 UNK 0.0255 9 H1 5.6095 -0.9197 -8.0221 H 1 UNK 0.0255 10 H2 6.9107 -1.9927 -7.5653 H 1 UNK 0.0255 11 H3 6.1417 -3.2591 -9.4624 H 1 UNK 0.0622 12 H4 5.0881 -0.8292 -12.6028 H 1 UNK 0.0258 13 H5 4.5149 -2.3048 -11.8631 H 1 UNK 0.0258 14 H6 6.1522 -2.2083 -12.4655 H 1 UNK 0.0258 15 H7 4.3064 -0.1675 -9.5099 H 1 UNK 0.0291 16 H8 5.8418 0.6671 -9.5201 H 1 UNK 0.0291 17 H9 3.9901 0.3862 -11.8852 H 1 UNK 0.0231 18 H10 5.5254 1.2204 -11.8953 H 1 UNK 0.0231 19 H11 4.2031 1.8358 -10.9332 H 1 UNK 0.0231 @BOND 1 5 4 1 2 7 6 1 3 4 3 1 4 4 6 1 5 4 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 5 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 FDBF04925 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5380 0.4100 1.0960 C.3 1 UNK -0.0613 2 C1 0.7430 -1.1030 1.0050 C.3 1 UNK -0.0305 3 C2 1.2900 -1.4560 -0.3540 C.ar 1 UNK -0.0474 4 C3 2.6570 -1.4910 -0.5600 C.ar 1 UNK -0.0551 5 C4 3.1610 -1.8190 -1.8040 C.ar 1 UNK -0.0197 6 C5 2.2940 -2.1030 -2.8500 C.ar 1 UNK 0.1201 7 C6 0.9230 -2.0610 -2.6420 C.ar 1 UNK -0.0197 8 C7 0.4240 -1.7380 -1.3950 C.ar 1 UNK -0.0551 9 O 2.7870 -2.4210 -4.0750 O.3 1 UNK -0.4951 10 C8 4.2090 -2.4440 -4.2160 C.3 1 UNK 0.0788 11 H 0.1496 0.6599 2.0612 H 1 UNK 0.0233 12 H1 -0.1535 0.7223 0.3415 H 1 UNK 0.0233 13 H2 1.4745 0.9063 0.9490 H 1 UNK 0.0233 14 H3 1.4344 -1.4151 1.7596 H 1 UNK 0.0311 15 H4 -0.1937 -1.5989 1.1518 H 1 UNK 0.0311 16 H5 3.3012 -1.2720 0.2160 H 1 UNK 0.0621 17 H6 4.1813 -1.8528 -1.9553 H 1 UNK 0.0654 18 H7 0.2763 -2.2709 -3.4184 H 1 UNK 0.0654 19 H8 -0.5958 -1.7071 -1.2400 H 1 UNK 0.0621 20 H9 4.4635 -2.7065 -5.2216 H 1 UNK 0.0660 21 H10 4.6225 -3.1661 -3.5433 H 1 UNK 0.0660 22 H11 4.6057 -1.4766 -3.9887 H 1 UNK 0.0660 @BOND 1 10 9 1 2 9 6 1 3 6 7 ar 4 6 5 ar 5 7 8 ar 6 5 4 ar 7 8 3 ar 8 4 3 ar 9 3 2 1 10 2 1 1 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 21 10 21 1 22 10 22 1 @MOLECULE FDBF04926 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5730 -2.8200 -5.6540 C.3 1 UNK -0.0627 2 C1 6.0950 -2.8450 -5.8050 C.3 1 UNK -0.0470 3 C2 6.6760 -3.9620 -4.9360 C.3 1 UNK -0.0536 4 C3 8.2040 -3.8950 -4.9730 C.3 1 UNK -0.0650 5 C4 6.4580 -3.0970 -7.2700 C.3 1 UNK -0.0627 6 H 4.1671 -2.0386 -6.2619 H 1 UNK 0.0232 7 H1 4.3191 -2.6434 -4.6297 H 1 UNK 0.0232 8 H2 4.1683 -3.7605 -5.9648 H 1 UNK 0.0232 9 H3 6.4996 -1.9046 -5.4939 H 1 UNK 0.0295 10 H4 6.3515 -4.9104 -5.3103 H 1 UNK 0.0265 11 H5 6.3382 -3.8417 -3.9279 H 1 UNK 0.0265 12 H6 8.5420 -4.0153 -5.9811 H 1 UNK 0.0230 13 H7 8.6101 -4.6763 -4.3650 H 1 UNK 0.0230 14 H8 8.5286 -2.9466 -4.5988 H 1 UNK 0.0230 15 H9 6.0533 -4.0374 -7.5810 H 1 UNK 0.0232 16 H10 7.5226 -3.1143 -7.3758 H 1 UNK 0.0232 17 H11 6.0519 -2.3155 -7.8776 H 1 UNK 0.0232 @BOND 1 5 2 1 2 2 1 1 3 2 3 1 4 4 3 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 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF04927 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0000 -1.9110 -8.1210 C.3 1 UNK -0.0244 2 C1 6.2750 -2.2060 -9.5970 C.3 1 UNK 0.0849 3 O 7.2070 -1.3670 -10.2810 O.3 1 UNK -0.3685 4 C2 5.8350 -1.1630 -10.6260 C.3 1 UNK 0.0824 5 C3 5.3620 -1.6640 -11.9920 C.3 1 UNK -0.0362 6 C4 6.0950 -2.8450 -5.8050 C.3 1 UNK -0.0652 7 C5 6.4580 -3.0970 -7.2700 C.3 1 UNK -0.0535 8 H 4.9514 -1.7534 -7.9781 H 1 UNK 0.0291 9 H1 6.5360 -1.0329 -7.8269 H 1 UNK 0.0291 10 H2 6.1417 -3.2591 -9.4624 H 1 UNK 0.0622 11 H3 5.1593 -0.3335 -10.6412 H 1 UNK 0.0619 12 H4 5.9038 -2.5485 -12.2547 H 1 UNK 0.0255 13 H5 5.5352 -0.9077 -12.7288 H 1 UNK 0.0255 14 H6 4.3163 -1.8862 -11.9479 H 1 UNK 0.0255 15 H7 6.4155 -3.6748 -5.2103 H 1 UNK 0.0230 16 H8 5.0350 -2.7300 -5.7149 H 1 UNK 0.0230 17 H9 6.5806 -1.9541 -5.4654 H 1 UNK 0.0230 18 H10 7.5180 -3.2121 -7.3599 H 1 UNK 0.0263 19 H11 5.9720 -3.9878 -7.6094 H 1 UNK 0.0263 @BOND 1 5 4 1 2 4 3 1 3 4 2 1 4 3 2 1 5 2 1 1 6 1 7 1 7 7 6 1 8 1 8 1 9 1 9 1 10 2 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF04928 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0000 -1.9110 -8.1210 C.3 1 UNK -0.0267 2 C1 6.2750 -2.2060 -9.5970 C.3 1 UNK 0.0879 3 O 7.2070 -1.3670 -10.2810 O.3 1 UNK -0.3651 4 C2 5.8350 -1.1630 -10.6260 C.3 1 UNK 0.0929 5 C3 5.3620 -1.6640 -11.9920 C.3 1 UNK -0.0334 6 C4 5.1500 0.1030 -10.1100 C.3 1 UNK -0.0244 7 C5 4.6820 0.9500 -11.2950 C.3 1 UNK -0.0626 8 C6 6.4580 -3.0970 -7.2700 C.3 1 UNK -0.0628 9 H 4.9514 -1.7534 -7.9781 H 1 UNK 0.0288 10 H1 6.5360 -1.0329 -7.8269 H 1 UNK 0.0288 11 H2 6.1417 -3.2591 -9.4624 H 1 UNK 0.0625 12 H3 5.0881 -0.8292 -12.6028 H 1 UNK 0.0258 13 H4 4.5149 -2.3048 -11.8631 H 1 UNK 0.0258 14 H5 6.1522 -2.2083 -12.4655 H 1 UNK 0.0258 15 H6 4.3064 -0.1675 -9.5099 H 1 UNK 0.0291 16 H7 5.8418 0.6671 -9.5201 H 1 UNK 0.0291 17 H8 3.9901 0.3862 -11.8852 H 1 UNK 0.0231 18 H9 5.5254 1.2204 -11.8953 H 1 UNK 0.0231 19 H10 4.2031 1.8358 -10.9332 H 1 UNK 0.0231 20 H11 5.9220 -3.9751 -7.5641 H 1 UNK 0.0231 21 H12 6.2657 -2.8907 -6.2378 H 1 UNK 0.0231 22 H13 7.5066 -3.2546 -7.4129 H 1 UNK 0.0231 @BOND 1 5 4 1 2 7 6 1 3 4 3 1 4 4 6 1 5 4 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 5 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 FDBF04929 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7870 -2.4210 -4.0750 O.3 1 UNK -0.3950 2 C 4.2090 -2.4440 -4.2160 C.3 1 UNK 0.0440 3 C1 4.5730 -2.8200 -5.6540 C.3 1 UNK -0.0326 4 C2 6.0950 -2.8450 -5.8050 C.3 1 UNK -0.0632 5 H 2.5563 -2.1827 -3.1635 H 1 UNK 0.2094 6 H1 4.6056 -1.4765 -3.9890 H 1 UNK 0.0557 7 H2 4.6225 -3.1658 -3.5430 H 1 UNK 0.0557 8 H3 4.1762 -3.7874 -5.8810 H 1 UNK 0.0285 9 H4 4.1597 -2.0980 -6.3269 H 1 UNK 0.0285 10 H5 6.5084 -3.5670 -5.1321 H 1 UNK 0.0230 11 H6 6.4919 -1.8776 -5.5779 H 1 UNK 0.0230 12 H7 6.3494 -3.1079 -6.8105 H 1 UNK 0.0230 @BOND 1 4 3 1 2 3 2 1 3 2 1 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 FDBF04930 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5380 0.4100 1.0960 C.3 1 UNK -0.0613 2 C1 0.7430 -1.1030 1.0050 C.3 1 UNK -0.0305 3 C2 1.2900 -1.4560 -0.3540 C.ar 1 UNK -0.0474 4 C3 2.6570 -1.4910 -0.5600 C.ar 1 UNK -0.0551 5 C4 3.1610 -1.8190 -1.8040 C.ar 1 UNK -0.0197 6 C5 2.2940 -2.1030 -2.8500 C.ar 1 UNK 0.1205 7 C6 0.9230 -2.0610 -2.6420 C.ar 1 UNK -0.0197 8 C7 0.4240 -1.7380 -1.3950 C.ar 1 UNK -0.0551 9 O 2.7870 -2.4210 -4.0750 O.3 1 UNK -0.4922 10 C8 4.2090 -2.4440 -4.2160 C.3 1 UNK 0.0868 11 C9 4.5730 -2.8200 -5.6540 C.3 1 UNK -0.0307 12 H 0.1496 0.6599 2.0612 H 1 UNK 0.0233 13 H1 -0.1535 0.7223 0.3415 H 1 UNK 0.0233 14 H2 1.4745 0.9063 0.9490 H 1 UNK 0.0233 15 H3 1.4344 -1.4151 1.7596 H 1 UNK 0.0311 16 H4 -0.1937 -1.5989 1.1518 H 1 UNK 0.0311 17 H5 3.3012 -1.2720 0.2160 H 1 UNK 0.0621 18 H6 4.1813 -1.8528 -1.9553 H 1 UNK 0.0654 19 H7 0.2763 -2.2709 -3.4184 H 1 UNK 0.0654 20 H8 -0.5958 -1.7071 -1.2400 H 1 UNK 0.0621 21 H9 4.6056 -1.4765 -3.9890 H 1 UNK 0.0694 22 H10 4.6225 -3.1658 -3.5430 H 1 UNK 0.0694 23 H11 4.1595 -2.0982 -6.3270 H 1 UNK 0.0262 24 H12 4.1764 -3.7875 -5.8810 H 1 UNK 0.0262 25 H13 5.6376 -2.8372 -5.7596 H 1 UNK 0.0262 @BOND 1 11 10 1 2 10 9 1 3 9 6 1 4 6 7 ar 5 6 5 ar 6 7 8 ar 7 5 4 ar 8 8 3 ar 9 4 3 ar 10 3 2 1 11 2 1 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 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 FDBF04931 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7870 -2.4210 -4.0750 O.3 1 UNK -0.3950 2 C 4.2090 -2.4440 -4.2160 C.3 1 UNK 0.0442 3 C1 4.5730 -2.8200 -5.6540 C.3 1 UNK -0.0297 4 C2 6.0950 -2.8450 -5.8050 C.3 1 UNK -0.0512 5 C3 6.6760 -3.9620 -4.9360 C.3 1 UNK -0.0558 6 C4 8.2040 -3.8950 -4.9730 C.3 1 UNK -0.0653 7 H 2.5563 -2.1827 -3.1635 H 1 UNK 0.2094 8 H1 4.6056 -1.4765 -3.9890 H 1 UNK 0.0557 9 H2 4.6225 -3.1658 -3.5430 H 1 UNK 0.0557 10 H3 4.1762 -3.7874 -5.8810 H 1 UNK 0.0287 11 H4 4.1597 -2.0980 -6.3269 H 1 UNK 0.0287 12 H5 6.4996 -1.9045 -5.4943 H 1 UNK 0.0266 13 H6 6.3487 -3.0218 -6.8293 H 1 UNK 0.0266 14 H7 6.3515 -4.9104 -5.3103 H 1 UNK 0.0263 15 H8 6.3382 -3.8417 -3.9279 H 1 UNK 0.0263 16 H9 8.5420 -4.0153 -5.9811 H 1 UNK 0.0230 17 H10 8.6101 -4.6763 -4.3650 H 1 UNK 0.0230 18 H11 8.5286 -2.9466 -4.5988 H 1 UNK 0.0230 @BOND 1 4 3 1 2 4 5 1 3 3 2 1 4 6 5 1 5 2 1 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 FDBF04932 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7870 -2.4210 -4.0750 O.3 1 UNK -0.3950 2 C 4.2090 -2.4440 -4.2160 C.3 1 UNK 0.0442 3 C1 4.5730 -2.8200 -5.6540 C.3 1 UNK -0.0300 4 C2 6.0950 -2.8450 -5.8050 C.3 1 UNK -0.0538 5 C3 6.4580 -3.0970 -7.2700 C.3 1 UNK -0.0652 6 H 2.5563 -2.1827 -3.1635 H 1 UNK 0.2094 7 H1 4.6056 -1.4765 -3.9890 H 1 UNK 0.0557 8 H2 4.6225 -3.1658 -3.5430 H 1 UNK 0.0557 9 H3 4.1762 -3.7874 -5.8810 H 1 UNK 0.0287 10 H4 4.1597 -2.0980 -6.3269 H 1 UNK 0.0287 11 H5 6.4998 -1.9047 -5.4939 H 1 UNK 0.0263 12 H6 6.5010 -3.6266 -5.1974 H 1 UNK 0.0263 13 H7 6.0520 -2.3154 -7.8776 H 1 UNK 0.0230 14 H8 6.0532 -4.0374 -7.5811 H 1 UNK 0.0230 15 H9 7.5226 -3.1145 -7.3757 H 1 UNK 0.0230 @BOND 1 5 4 1 2 4 3 1 3 3 2 1 4 2 1 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 12 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF04933 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2090 -2.4440 -4.2160 C.3 1 UNK -0.0650 2 C1 4.5730 -2.8200 -5.6540 C.3 1 UNK -0.0533 3 C2 6.0950 -2.8450 -5.8050 C.3 1 UNK -0.0444 4 C3 6.6760 -3.9620 -4.9360 C.3 1 UNK -0.0533 5 C4 8.2040 -3.8950 -4.9730 C.3 1 UNK -0.0650 6 C5 6.4580 -3.0970 -7.2700 C.3 1 UNK -0.0624 7 H 3.1444 -2.4265 -4.1105 H 1 UNK 0.0230 8 H1 4.6058 -1.4766 -3.9890 H 1 UNK 0.0230 9 H2 4.6223 -3.1660 -3.5431 H 1 UNK 0.0230 10 H3 4.1762 -3.7874 -5.8810 H 1 UNK 0.0265 11 H4 4.1597 -2.0980 -6.3269 H 1 UNK 0.0265 12 H5 6.4996 -1.9046 -5.4939 H 1 UNK 0.0298 13 H6 6.3515 -4.9104 -5.3103 H 1 UNK 0.0265 14 H7 6.3382 -3.8417 -3.9279 H 1 UNK 0.0265 15 H8 8.5420 -4.0153 -5.9811 H 1 UNK 0.0230 16 H9 8.6101 -4.6763 -4.3650 H 1 UNK 0.0230 17 H10 8.5286 -2.9466 -4.5988 H 1 UNK 0.0230 18 H11 6.0533 -4.0374 -7.5810 H 1 UNK 0.0232 19 H12 7.5226 -3.1143 -7.3758 H 1 UNK 0.0232 20 H13 6.0519 -2.3155 -7.8776 H 1 UNK 0.0232 @BOND 1 6 3 1 2 3 2 1 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 2 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 17 6 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF04934 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0000 -1.9110 -8.1210 C.3 1 UNK -0.0242 2 C1 6.2750 -2.2060 -9.5970 C.3 1 UNK 0.0850 3 O 7.2070 -1.3670 -10.2810 O.3 1 UNK -0.3685 4 C2 5.8350 -1.1630 -10.6260 C.3 1 UNK 0.0824 5 C3 5.3620 -1.6640 -11.9920 C.3 1 UNK -0.0362 6 C4 4.5730 -2.8200 -5.6540 C.3 1 UNK -0.0653 7 C5 6.0950 -2.8450 -5.8050 C.3 1 UNK -0.0558 8 C6 6.4580 -3.0970 -7.2700 C.3 1 UNK -0.0509 9 H 4.9514 -1.7534 -7.9781 H 1 UNK 0.0291 10 H1 6.5360 -1.0329 -7.8269 H 1 UNK 0.0291 11 H2 6.1417 -3.2591 -9.4624 H 1 UNK 0.0622 12 H3 5.1593 -0.3335 -10.6412 H 1 UNK 0.0619 13 H4 5.9038 -2.5485 -12.2547 H 1 UNK 0.0255 14 H5 5.5352 -0.9077 -12.7288 H 1 UNK 0.0255 15 H6 4.3163 -1.8862 -11.9479 H 1 UNK 0.0255 16 H7 4.3191 -2.6438 -4.6296 H 1 UNK 0.0230 17 H8 4.1682 -3.7603 -5.9651 H 1 UNK 0.0230 18 H9 4.1671 -2.0384 -6.2616 H 1 UNK 0.0230 19 H10 6.4998 -1.9047 -5.4939 H 1 UNK 0.0263 20 H11 6.5010 -3.6266 -5.1974 H 1 UNK 0.0263 21 H12 7.5180 -3.2121 -7.3599 H 1 UNK 0.0266 22 H13 5.9720 -3.9878 -7.6094 H 1 UNK 0.0266 @BOND 1 5 4 1 2 4 3 1 3 4 2 1 4 3 2 1 5 2 1 1 6 1 8 1 7 8 7 1 8 7 6 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 5 15 1 16 6 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 FDBF04935 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0000 -1.9110 -8.1210 C.3 1 UNK -0.0241 2 C1 6.2750 -2.2060 -9.5970 C.3 1 UNK 0.0881 3 O 7.2070 -1.3670 -10.2810 O.3 1 UNK -0.3651 4 C2 5.8350 -1.1630 -10.6260 C.3 1 UNK 0.0930 5 C3 5.3620 -1.6640 -11.9920 C.3 1 UNK -0.0334 6 C4 5.1500 0.1030 -10.1100 C.3 1 UNK -0.0244 7 C5 4.6820 0.9500 -11.2950 C.3 1 UNK -0.0626 8 C6 6.0950 -2.8450 -5.8050 C.3 1 UNK -0.0652 9 C7 6.4580 -3.0970 -7.2700 C.3 1 UNK -0.0535 10 H 4.9514 -1.7534 -7.9781 H 1 UNK 0.0291 11 H1 6.5360 -1.0329 -7.8269 H 1 UNK 0.0291 12 H2 6.1417 -3.2591 -9.4624 H 1 UNK 0.0625 13 H3 5.0881 -0.8292 -12.6028 H 1 UNK 0.0258 14 H4 4.5149 -2.3048 -11.8631 H 1 UNK 0.0258 15 H5 6.1522 -2.2083 -12.4655 H 1 UNK 0.0258 16 H6 4.3064 -0.1675 -9.5099 H 1 UNK 0.0291 17 H7 5.8418 0.6671 -9.5201 H 1 UNK 0.0291 18 H8 3.9901 0.3862 -11.8852 H 1 UNK 0.0231 19 H9 5.5254 1.2204 -11.8953 H 1 UNK 0.0231 20 H10 4.2031 1.8358 -10.9332 H 1 UNK 0.0231 21 H11 6.4155 -3.6748 -5.2103 H 1 UNK 0.0230 22 H12 5.0350 -2.7300 -5.7149 H 1 UNK 0.0230 23 H13 6.5806 -1.9541 -5.4654 H 1 UNK 0.0230 24 H14 7.5180 -3.2121 -7.3599 H 1 UNK 0.0263 25 H15 5.9720 -3.9878 -7.6094 H 1 UNK 0.0263 @BOND 1 5 4 1 2 7 6 1 3 4 3 1 4 4 6 1 5 4 2 1 6 3 2 1 7 2 1 1 8 1 9 1 9 9 8 1 10 1 10 1 11 1 11 1 12 2 12 1 13 5 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 FDBF04936 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2900 -1.4560 -0.3540 C.ar 1 UNK -0.0615 2 C1 2.6570 -1.4910 -0.5600 C.ar 1 UNK -0.0583 3 C2 3.1610 -1.8190 -1.8040 C.ar 1 UNK -0.0199 4 C3 2.2940 -2.1030 -2.8500 C.ar 1 UNK 0.1205 5 C4 0.9230 -2.0610 -2.6420 C.ar 1 UNK -0.0199 6 C5 0.4240 -1.7380 -1.3950 C.ar 1 UNK -0.0583 7 O 2.7870 -2.4210 -4.0750 O.3 1 UNK -0.4920 8 C6 4.2090 -2.4440 -4.2160 C.3 1 UNK 0.0893 9 C7 4.5730 -2.8200 -5.6540 C.3 1 UNK -0.0215 10 C8 6.0950 -2.8450 -5.8050 C.3 1 UNK -0.0622 11 H 0.9154 -1.2191 0.5780 H 1 UNK 0.0618 12 H1 3.3012 -1.2720 0.2160 H 1 UNK 0.0619 13 H2 4.1813 -1.8528 -1.9553 H 1 UNK 0.0654 14 H3 0.2763 -2.2709 -3.4184 H 1 UNK 0.0654 15 H4 -0.5958 -1.7071 -1.2400 H 1 UNK 0.0619 16 H5 4.6056 -1.4765 -3.9890 H 1 UNK 0.0696 17 H6 4.6225 -3.1658 -3.5430 H 1 UNK 0.0696 18 H7 4.1762 -3.7874 -5.8810 H 1 UNK 0.0295 19 H8 4.1597 -2.0980 -6.3269 H 1 UNK 0.0295 20 H9 6.5084 -3.5670 -5.1321 H 1 UNK 0.0231 21 H10 6.4919 -1.8776 -5.5779 H 1 UNK 0.0231 22 H11 6.3494 -3.1079 -6.8105 H 1 UNK 0.0231 @BOND 1 10 9 1 2 9 8 1 3 8 7 1 4 7 4 1 5 4 5 ar 6 4 3 ar 7 5 6 ar 8 3 2 ar 9 6 1 ar 10 2 1 ar 11 1 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 6 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 FDBF04937 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.7870 -2.4210 -4.0750 O.3 1 UNK -0.3950 2 C 4.2090 -2.4440 -4.2160 C.3 1 UNK 0.0444 3 C1 4.5730 -2.8200 -5.6540 C.3 1 UNK -0.0271 4 C2 6.0950 -2.8450 -5.8050 C.3 1 UNK -0.0421 5 C3 6.6760 -3.9620 -4.9360 C.3 1 UNK -0.0532 6 C4 8.2040 -3.8950 -4.9730 C.3 1 UNK -0.0650 7 C5 6.4580 -3.0970 -7.2700 C.3 1 UNK -0.0624 8 H 2.5563 -2.1827 -3.1635 H 1 UNK 0.2094 9 H1 4.6056 -1.4765 -3.9890 H 1 UNK 0.0557 10 H2 4.6225 -3.1658 -3.5430 H 1 UNK 0.0557 11 H3 4.1762 -3.7874 -5.8810 H 1 UNK 0.0290 12 H4 4.1597 -2.0980 -6.3269 H 1 UNK 0.0290 13 H5 6.4996 -1.9046 -5.4939 H 1 UNK 0.0299 14 H6 6.3515 -4.9104 -5.3103 H 1 UNK 0.0265 15 H7 6.3382 -3.8417 -3.9279 H 1 UNK 0.0265 16 H8 8.5420 -4.0153 -5.9811 H 1 UNK 0.0230 17 H9 8.6101 -4.6763 -4.3650 H 1 UNK 0.0230 18 H10 8.5286 -2.9466 -4.5988 H 1 UNK 0.0230 19 H11 6.0533 -4.0374 -7.5810 H 1 UNK 0.0232 20 H12 7.5226 -3.1143 -7.3758 H 1 UNK 0.0232 21 H13 6.0519 -2.3155 -7.8776 H 1 UNK 0.0232 @BOND 1 7 4 1 2 4 3 1 3 4 5 1 4 3 2 1 5 6 5 1 6 2 1 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 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 FDBF04938 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0000 -1.9110 -8.1210 C.3 1 UNK -0.0650 2 C1 4.2090 -2.4440 -4.2160 C.3 1 UNK -0.0650 3 C2 4.5730 -2.8200 -5.6540 C.3 1 UNK -0.0531 4 C3 6.0950 -2.8450 -5.8050 C.3 1 UNK -0.0418 5 C4 6.6760 -3.9620 -4.9360 C.3 1 UNK -0.0531 6 C5 8.2040 -3.8950 -4.9730 C.3 1 UNK -0.0650 7 C6 6.4580 -3.0970 -7.2700 C.3 1 UNK -0.0531 8 H 6.2541 -2.0877 -9.1453 H 1 UNK 0.0230 9 H1 6.4856 -1.0199 -7.7817 H 1 UNK 0.0230 10 H2 4.9400 -1.7958 -8.0312 H 1 UNK 0.0230 11 H3 3.1444 -2.4265 -4.1105 H 1 UNK 0.0230 12 H4 4.6058 -1.4766 -3.9890 H 1 UNK 0.0230 13 H5 4.6223 -3.1660 -3.5431 H 1 UNK 0.0230 14 H6 4.1762 -3.7874 -5.8810 H 1 UNK 0.0265 15 H7 4.1597 -2.0980 -6.3269 H 1 UNK 0.0265 16 H8 6.4996 -1.9046 -5.4939 H 1 UNK 0.0301 17 H9 6.3515 -4.9104 -5.3103 H 1 UNK 0.0265 18 H10 6.3382 -3.8417 -3.9279 H 1 UNK 0.0265 19 H11 8.5420 -4.0153 -5.9811 H 1 UNK 0.0230 20 H12 8.6101 -4.6763 -4.3650 H 1 UNK 0.0230 21 H13 8.5286 -2.9466 -4.5988 H 1 UNK 0.0230 22 H14 7.5180 -3.2121 -7.3599 H 1 UNK 0.0265 23 H15 5.9720 -3.9878 -7.6094 H 1 UNK 0.0265 @BOND 1 1 7 1 2 7 4 1 3 4 3 1 4 4 5 1 5 3 2 1 6 6 5 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 5 18 1 18 6 19 1 19 6 20 1 20 6 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF04939 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2750 -2.2060 -9.5970 C.3 1 UNK 0.0740 2 O 7.2070 -1.3670 -10.2810 O.3 1 UNK -0.3720 3 C1 5.8350 -1.1630 -10.6260 C.3 1 UNK 0.0793 4 C2 5.3620 -1.6640 -11.9920 C.3 1 UNK -0.0365 5 H 6.0754 -2.0573 -8.5564 H 1 UNK 0.0586 6 H1 6.1416 -3.2592 -9.4632 H 1 UNK 0.0586 7 H2 5.1593 -0.3335 -10.6412 H 1 UNK 0.0616 8 H3 5.9038 -2.5485 -12.2547 H 1 UNK 0.0255 9 H4 5.5352 -0.9077 -12.7288 H 1 UNK 0.0255 10 H5 4.3163 -1.8862 -11.9479 H 1 UNK 0.0255 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 3 4 1 5 1 5 1 6 1 6 1 7 3 7 1 8 4 8 1 9 4 9 1 10 4 10 1 @MOLECULE FDBF04940 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.2850 1.9540 8.1900 O.3 1 UNK -0.3670 2 C -1.8540 3.1970 8.7480 C.3 1 UNK 0.1566 3 O1 -0.8030 2.9590 9.6860 O.3 1 UNK -0.3468 4 C1 -1.1680 2.0940 10.7640 C.3 1 UNK 0.0771 5 C2 -2.3160 2.7240 11.5570 C.3 1 UNK 0.0493 6 C3 -3.4960 2.9800 10.6150 C.3 1 UNK -0.0275 7 C4 -3.0300 3.8720 9.4600 C.3 1 UNK -0.0000 8 N -1.8710 3.9920 12.1400 N.am 1 UNK -0.3102 9 C5 -1.8930 4.1560 13.4200 C.2 1 UNK 0.2102 10 O2 -2.3260 3.1600 14.2210 O.2 1 UNK -0.2761 11 C6 0.0370 1.8890 11.6850 C.3 1 UNK -0.0368 12 C7 -1.4350 5.4600 14.0210 C.3 1 UNK 0.0122 13 H -2.9986 2.1156 7.5531 H 1 UNK 0.2125 14 H1 -1.4969 3.8342 7.9661 H 1 UNK 0.0907 15 H2 -1.4815 1.1489 10.3724 H 1 UNK 0.0613 16 H3 -2.6180 2.0614 12.3410 H 1 UNK 0.0524 17 H4 -3.8536 2.0491 10.2272 H 1 UNK 0.0285 18 H5 -4.2858 3.4652 11.1496 H 1 UNK 0.0285 19 H6 -3.8345 4.0124 8.7687 H 1 UNK 0.0314 20 H7 -2.7225 4.8234 9.8409 H 1 UNK 0.0314 21 H8 -1.5553 4.7188 11.5557 H 1 UNK 0.1490 22 H9 0.3511 2.8338 12.0770 H 1 UNK 0.0255 23 H10 0.8390 1.4485 11.1303 H 1 UNK 0.0255 24 H11 -0.2367 1.2414 12.4916 H 1 UNK 0.0255 25 H12 -1.1297 6.1249 13.2402 H 1 UNK 0.0322 26 H13 -0.6104 5.2795 14.6785 H 1 UNK 0.0322 27 H14 -2.2397 5.9014 14.5710 H 1 UNK 0.0322 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 7 6 1 5 3 4 1 6 6 5 1 7 4 5 1 8 4 11 1 9 5 8 1 10 8 9 am 11 9 12 1 12 9 10 2 13 1 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 11 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 27 12 27 1 @MOLECULE FDBF04941 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8540 3.1970 8.7480 C.3 1 UNK 0.0505 2 O -0.8030 2.9590 9.6860 O.3 1 UNK -0.3748 3 C1 -1.1680 2.0940 10.7640 C.3 1 UNK 0.0766 4 C2 -2.3160 2.7240 11.5570 C.3 1 UNK 0.0751 5 C3 -3.4960 2.9800 10.6150 C.3 1 UNK 0.0811 6 C4 -3.0300 3.8720 9.4600 C.3 1 UNK -0.0012 7 N -1.8710 3.9920 12.1400 N.am 1 UNK -0.3077 8 C5 -1.8930 4.1560 13.4200 C.2 1 UNK 0.2103 9 O1 -2.3260 3.1600 14.2210 O.2 1 UNK -0.2761 10 C6 0.0370 1.8890 11.6850 C.3 1 UNK -0.0369 11 C7 -1.4350 5.4600 14.0210 C.3 1 UNK 0.0122 12 O2 -4.5470 3.6350 11.3300 O.3 1 UNK -0.3778 13 C8 -5.8550 3.3450 10.8350 C.3 1 UNK 0.0369 14 H -1.4969 3.8344 7.9662 H 1 UNK 0.0561 15 H1 -2.1766 2.2664 8.3299 H 1 UNK 0.0561 16 H2 -1.4815 1.1489 10.3724 H 1 UNK 0.0612 17 H3 -2.6180 2.0614 12.3410 H 1 UNK 0.0549 18 H4 -3.8580 2.0496 10.2301 H 1 UNK 0.0616 19 H5 -3.8345 4.0124 8.7687 H 1 UNK 0.0313 20 H6 -2.7225 4.8234 9.8409 H 1 UNK 0.0313 21 H7 -1.5553 4.7188 11.5557 H 1 UNK 0.1491 22 H8 0.3511 2.8338 12.0770 H 1 UNK 0.0255 23 H9 0.8390 1.4485 11.1303 H 1 UNK 0.0255 24 H10 -0.2367 1.2414 12.4916 H 1 UNK 0.0255 25 H11 -1.1297 6.1249 13.2402 H 1 UNK 0.0322 26 H12 -0.6104 5.2795 14.6785 H 1 UNK 0.0322 27 H13 -2.2397 5.9014 14.5710 H 1 UNK 0.0322 28 H14 -6.5819 3.8696 11.4192 H 1 UNK 0.0524 29 H15 -6.0362 2.2925 10.9014 H 1 UNK 0.0524 30 H16 -5.9268 3.6556 9.8136 H 1 UNK 0.0524 @BOND 1 1 6 1 2 1 2 1 3 6 5 1 4 2 3 1 5 5 12 1 6 5 4 1 7 3 4 1 8 3 10 1 9 13 12 1 10 4 7 1 11 7 8 am 12 8 11 1 13 8 9 2 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 6 20 1 21 7 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 13 28 1 29 13 29 1 30 13 30 1 @MOLECULE FDBF04942 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8540 3.1970 8.7480 C.3 1 UNK 0.0481 2 O -0.8030 2.9590 9.6860 O.3 1 UNK -0.3750 3 C1 -1.1680 2.0940 10.7640 C.3 1 UNK 0.0742 4 C2 -2.3160 2.7240 11.5570 C.3 1 UNK 0.0491 5 C3 -3.4960 2.9800 10.6150 C.3 1 UNK -0.0300 6 C4 -3.0300 3.8720 9.4600 C.3 1 UNK -0.0277 7 N -1.8710 3.9920 12.1400 N.am 1 UNK -0.3102 8 C5 -1.8930 4.1560 13.4200 C.2 1 UNK 0.2102 9 O1 -2.3260 3.1600 14.2210 O.2 1 UNK -0.2761 10 C6 0.0370 1.8890 11.6850 C.3 1 UNK -0.0369 11 C7 -1.4350 5.4600 14.0210 C.3 1 UNK 0.0122 12 H -2.1766 2.2664 8.3300 H 1 UNK 0.0560 13 H1 -1.4969 3.8342 7.9661 H 1 UNK 0.0560 14 H2 -1.4815 1.1489 10.3724 H 1 UNK 0.0612 15 H3 -2.6180 2.0614 12.3410 H 1 UNK 0.0524 16 H4 -4.2827 3.4690 11.1506 H 1 UNK 0.0285 17 H5 -3.8580 2.0500 10.2292 H 1 UNK 0.0285 18 H6 -3.8345 4.0124 8.7687 H 1 UNK 0.0288 19 H7 -2.7225 4.8234 9.8409 H 1 UNK 0.0288 20 H8 -1.5553 4.7188 11.5557 H 1 UNK 0.1490 21 H9 0.3511 2.8338 12.0770 H 1 UNK 0.0255 22 H10 0.8390 1.4485 11.1303 H 1 UNK 0.0255 23 H11 -0.2367 1.2414 12.4916 H 1 UNK 0.0255 24 H12 -1.1297 6.1249 13.2402 H 1 UNK 0.0322 25 H13 -0.6104 5.2795 14.6785 H 1 UNK 0.0322 26 H14 -2.2397 5.9014 14.5710 H 1 UNK 0.0322 @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 am 10 8 11 1 11 8 9 2 12 1 12 1 13 1 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 10 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 11 26 1 @MOLECULE FDBF04943 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5580 0.0110 -2.3150 C.3 1 UNK -0.0087 2 C1 3.0240 -1.2850 -2.9830 C.3 1 UNK -0.0196 3 C2 1.6660 -0.6800 -3.3480 C.3 1 UNK 0.0110 4 C3 1.5350 -0.0300 -4.7010 C.2 1 UNK 0.0459 5 O 2.1600 0.9730 -4.9520 O.co2 1 UNK -0.5495 6 O1 0.7240 -0.5650 -5.6270 O.co2 1 UNK -0.5495 7 C4 4.1450 -1.1830 -4.0190 C.3 1 UNK -0.0587 8 C5 3.0250 -2.5570 -2.1320 C.3 1 UNK -0.0587 9 C6 3.9060 1.5440 -0.3740 C.3 1 UNK -0.0468 10 C7 2.7640 0.6490 0.0320 C.2 1 UNK -0.0907 11 C8 2.1370 -0.0640 -0.8700 C.2 1 UNK -0.0839 12 H 2.9650 0.9943 -2.2036 H 1 UNK 0.0355 13 H1 0.6570 -1.0359 -3.3595 H 1 UNK 0.0372 14 H2 4.0520 -0.2619 -4.5556 H 1 UNK 0.0235 15 H3 4.0743 -2.0029 -4.7029 H 1 UNK 0.0235 16 H4 5.0927 -1.2128 -3.5232 H 1 UNK 0.0235 17 H5 3.3710 -3.3802 -2.7215 H 1 UNK 0.0235 18 H6 2.0316 -2.7570 -1.7884 H 1 UNK 0.0235 19 H7 3.6731 -2.4231 -1.2912 H 1 UNK 0.0235 20 H8 4.2920 2.0437 0.4898 H 1 UNK 0.0272 21 H9 3.5575 2.2690 -1.0795 H 1 UNK 0.0272 22 H10 4.6795 0.9548 -0.8206 H 1 UNK 0.0272 23 H11 2.4757 0.5978 1.0216 H 1 UNK 0.0566 24 H12 1.3549 -0.6770 -0.5913 H 1 UNK 0.0572 @BOND 1 6 4 ar 2 5 4 ar 3 4 3 1 4 7 2 1 5 3 2 1 6 3 1 1 7 2 1 1 8 2 8 1 9 1 11 1 10 11 10 2 11 9 10 1 12 1 12 1 13 3 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 11 24 1 @MOLECULE FDBF04944 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5580 0.0110 -2.3150 C.3 1 UNK -0.0036 2 C1 3.0240 -1.2850 -2.9830 C.3 1 UNK -0.0144 3 C2 1.6660 -0.6800 -3.3480 C.3 1 UNK 0.0688 4 C3 1.5350 -0.0300 -4.7010 C.2 1 UNK 0.3111 5 O 2.1600 0.9730 -4.9520 O.2 1 UNK -0.2505 6 O1 0.7240 -0.5650 -5.6270 O.3 1 UNK -0.4677 7 C4 4.1450 -1.1830 -4.0190 C.3 1 UNK -0.0585 8 C5 3.0250 -2.5570 -2.1320 C.3 1 UNK -0.0585 9 C6 3.9060 1.5440 -0.3740 C.3 1 UNK -0.0468 10 C7 2.7640 0.6490 0.0320 C.2 1 UNK -0.0907 11 C8 2.1370 -0.0640 -0.8700 C.2 1 UNK -0.0838 12 C9 0.6470 0.1160 -6.9080 C.3 1 UNK 0.0817 13 H 2.9650 0.9943 -2.2036 H 1 UNK 0.0356 14 H1 0.6570 -1.0359 -3.3595 H 1 UNK 0.0425 15 H2 4.0520 -0.2619 -4.5556 H 1 UNK 0.0235 16 H3 4.0743 -2.0029 -4.7029 H 1 UNK 0.0235 17 H4 5.0927 -1.2128 -3.5232 H 1 UNK 0.0235 18 H5 3.3710 -3.3802 -2.7215 H 1 UNK 0.0235 19 H6 2.0316 -2.7570 -1.7884 H 1 UNK 0.0235 20 H7 3.6731 -2.4231 -1.2912 H 1 UNK 0.0235 21 H8 4.2920 2.0437 0.4898 H 1 UNK 0.0272 22 H9 3.5575 2.2690 -1.0795 H 1 UNK 0.0272 23 H10 4.6795 0.9548 -0.8206 H 1 UNK 0.0272 24 H11 2.4757 0.5978 1.0216 H 1 UNK 0.0566 25 H12 1.3549 -0.6770 -0.5913 H 1 UNK 0.0572 26 H13 -0.0286 -0.4086 -7.5508 H 1 UNK 0.0661 27 H14 1.6180 0.1427 -7.3567 H 1 UNK 0.0661 28 H15 0.2949 1.1155 -6.7600 H 1 UNK 0.0661 @BOND 1 12 6 1 2 6 4 1 3 5 4 2 4 4 3 1 5 7 2 1 6 3 2 1 7 3 1 1 8 2 1 1 9 2 8 1 10 1 11 1 11 11 10 2 12 9 10 1 13 1 13 1 14 3 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 9 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 12 28 1 @MOLECULE FDBF04945 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7820 -0.1400 -0.5660 C.3 1 UNK -0.0304 2 C1 2.4640 -1.4480 0.1110 C.2 1 UNK 0.0192 3 C2 1.4610 -1.5200 0.9830 C.2 1 UNK -0.0856 4 C3 3.2400 -2.6150 -0.1840 C.1 1 UNK 0.0939 5 N 3.8560 -3.5400 -0.4180 N.1 1 UNK -0.1912 6 H 2.1028 0.6129 -0.2242 H 1 UNK 0.0284 7 H1 2.6846 -0.2538 -1.6255 H 1 UNK 0.0284 8 H2 3.7844 0.1498 -0.3291 H 1 UNK 0.0284 9 H3 0.9013 -0.6796 1.1962 H 1 UNK 0.0544 10 H4 1.2430 -2.4162 1.4459 H 1 UNK 0.0544 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 3 5 1 6 1 6 1 7 1 7 1 8 1 8 3 9 1 9 3 10 1 @MOLECULE FDBF04946 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.9070 -0.3710 1.7920 S.3 1 UNK -0.1736 2 C 1.5140 -2.9270 2.4900 C.ar 1 UNK -0.0378 3 C1 0.7860 -3.3750 3.5820 C.ar 1 UNK -0.0578 4 C2 1.4160 -4.1040 4.5810 C.ar 1 UNK -0.0615 5 C3 2.7680 -4.3710 4.4900 C.ar 1 UNK -0.0617 6 C4 3.4920 -3.9180 3.4030 C.ar 1 UNK -0.0615 7 C5 2.8660 -3.1970 2.4040 C.ar 1 UNK -0.0578 8 C6 0.8310 -2.1410 1.4000 C.3 1 UNK 0.0158 9 H 0.2908 0.3380 0.8085 H 1 UNK 0.1020 10 H1 -0.2224 -3.1667 3.6517 H 1 UNK 0.0621 11 H2 0.8750 -4.4460 5.3906 H 1 UNK 0.0618 12 H3 3.2383 -4.9093 5.2344 H 1 UNK 0.0618 13 H4 4.5022 -4.1187 3.3374 H 1 UNK 0.0618 14 H5 3.4087 -2.8602 1.5934 H 1 UNK 0.0621 15 H6 1.3242 -2.3213 0.4677 H 1 UNK 0.0422 16 H7 -0.1919 -2.4466 1.3274 H 1 UNK 0.0422 @BOND 1 8 1 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 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 FDBF04947 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5140 -2.9270 2.4900 C.ar 1 UNK -0.0080 2 C1 0.7860 -3.3750 3.5820 C.ar 1 UNK 0.1361 3 C2 1.4160 -4.1040 4.5810 C.ar 1 UNK -0.0189 4 C3 2.7680 -4.3710 4.4900 C.ar 1 UNK -0.0583 5 C4 3.4920 -3.9180 3.4030 C.ar 1 UNK -0.0613 6 C5 2.8660 -3.1970 2.4040 C.ar 1 UNK -0.0554 7 C6 0.8310 -2.1410 1.4000 C.3 1 UNK -0.0362 8 O -0.5450 -3.1110 3.6680 O.3 1 UNK -0.4113 9 C7 -1.4010 -3.9570 3.0550 C.2 1 UNK 0.4054 10 N -0.9420 -4.9380 2.3400 N.am 1 UNK -0.2839 11 O1 -2.7330 -3.7820 3.1870 O.2 1 UNK -0.2260 12 C8 -1.8700 -5.8560 1.6750 C.3 1 UNK 0.0032 13 H 0.8750 -4.4460 5.3906 H 1 UNK 0.0654 14 H1 3.2383 -4.9093 5.2344 H 1 UNK 0.0619 15 H2 4.5022 -4.1187 3.3374 H 1 UNK 0.0618 16 H3 3.4087 -2.8602 1.5934 H 1 UNK 0.0621 17 H4 1.5448 -1.8824 0.6460 H 1 UNK 0.0279 18 H5 0.4103 -1.2485 1.8139 H 1 UNK 0.0279 19 H6 0.0532 -2.7342 0.9664 H 1 UNK 0.0279 20 H7 0.0296 -5.0652 2.2445 H 1 UNK 0.1517 21 H8 -2.8765 -5.5638 1.8906 H 1 UNK 0.0427 22 H9 -1.7035 -6.8513 2.0309 H 1 UNK 0.0427 23 H10 -1.7078 -5.8234 0.6179 H 1 UNK 0.0427 @BOND 1 7 1 1 2 12 10 1 3 10 9 am 4 6 1 ar 5 6 5 ar 6 1 2 ar 7 9 11 2 8 9 8 1 9 5 4 ar 10 2 8 1 11 2 3 ar 12 4 3 ar 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 10 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF04948 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.4250 0.0100 C.3 1 UNK 0.0711 2 O 0.0020 -0.0040 0.0020 O.3 1 UNK -0.3752 3 C1 1.2860 0.6230 -0.0070 C.3 1 UNK 0.0711 4 H -0.3134 1.9575 0.8895 H 1 UNK 0.0583 5 H1 -0.4566 2.1925 -0.5922 H 1 UNK 0.0583 6 H2 1.9115 0.5881 0.8605 H 1 UNK 0.0583 7 H3 2.1577 0.5835 -0.6263 H 1 UNK 0.0583 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 1 4 1 5 1 5 1 6 3 6 1 7 3 7 1 @MOLECULE FDBF04949 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8400 -8.5220 0.3780 C.3 1 UNK -0.0215 2 C1 -0.0210 -9.3980 1.3280 C.3 1 UNK -0.0587 3 C2 -2.0210 -9.3270 -0.1670 C.3 1 UNK -0.0587 4 C3 -2.2970 -5.1050 2.4900 C.ar 1 UNK -0.0617 5 C4 -1.4730 -4.9400 1.3860 C.ar 1 UNK -0.0615 6 C5 -0.9990 -6.0470 0.7080 C.ar 1 UNK -0.0583 7 C6 -1.3540 -7.3170 1.1230 C.ar 1 UNK -0.0448 8 C7 -2.1790 -7.4840 2.2200 C.ar 1 UNK -0.0583 9 C8 -2.6510 -6.3810 2.9040 C.ar 1 UNK -0.0615 10 H -0.2216 -8.2017 -0.4343 H 1 UNK 0.0343 11 H1 -0.6395 -9.7183 2.1403 H 1 UNK 0.0235 12 H2 0.8052 -8.8350 1.7092 H 1 UNK 0.0235 13 H3 0.3441 -10.2534 0.7989 H 1 UNK 0.0235 14 H4 -2.6394 -9.6473 0.6453 H 1 UNK 0.0235 15 H5 -1.6558 -10.1823 -0.6961 H 1 UNK 0.0235 16 H6 -2.5939 -8.7144 -0.8314 H 1 UNK 0.0235 17 H7 -2.6460 -4.2800 3.0024 H 1 UNK 0.0618 18 H8 -1.2144 -3.9917 1.0715 H 1 UNK 0.0618 19 H9 -0.3797 -5.9255 -0.1085 H 1 UNK 0.0620 20 H10 -2.4421 -8.4333 2.5277 H 1 UNK 0.0620 21 H11 -3.2668 -6.5058 3.7227 H 1 UNK 0.0618 @BOND 1 3 1 1 2 1 7 1 3 1 2 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 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 8 20 1 21 9 21 1 @MOLECULE FDBF04950 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5320 -9.2080 -1.4900 O.3 1 UNK -0.3948 2 C 0.0440 -8.0650 -0.7840 C.3 1 UNK 0.0465 3 C1 -0.8400 -8.5220 0.3780 C.3 1 UNK -0.0235 4 C2 -0.0210 -9.3980 1.3280 C.3 1 UNK -0.0606 5 C3 -2.0210 -9.3270 -0.1670 C.3 1 UNK -0.0606 6 H 1.0924 -8.9180 -2.2267 H 1 UNK 0.2094 7 H1 -0.5291 -7.4531 -1.4488 H 1 UNK 0.0560 8 H2 0.8702 -7.5016 -0.4033 H 1 UNK 0.0560 9 H3 -1.2047 -7.6665 0.9071 H 1 UNK 0.0317 10 H4 0.3438 -10.2536 0.7990 H 1 UNK 0.0233 11 H5 -0.6394 -9.7179 2.1405 H 1 UNK 0.0233 12 H6 0.8054 -8.8351 1.7089 H 1 UNK 0.0233 13 H7 -1.6558 -10.1824 -0.6960 H 1 UNK 0.0233 14 H8 -2.5938 -8.7145 -0.8315 H 1 UNK 0.0233 15 H9 -2.6395 -9.6473 0.6453 H 1 UNK 0.0233 @BOND 1 1 2 1 2 2 3 1 3 5 3 1 4 3 4 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 FDBF04951 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5320 -9.2080 -1.4900 O.3 1 UNK -0.3904 2 C 1.8260 -10.1620 -3.2680 C.ar 1 UNK -0.0222 3 C1 1.0760 -10.7110 -4.2900 C.ar 1 UNK -0.0564 4 C2 1.4970 -11.8800 -4.9070 C.ar 1 UNK -0.0614 5 C3 2.6660 -12.5010 -4.4890 C.ar 1 UNK -0.0617 6 C4 3.4090 -11.9500 -3.4630 C.ar 1 UNK -0.0614 7 C5 2.9910 -10.7830 -2.8540 C.ar 1 UNK -0.0564 8 C6 1.3730 -8.8890 -2.6010 C.3 1 UNK 0.0692 9 H 0.2399 -8.3891 -1.0600 H 1 UNK 0.2098 10 H1 0.2033 -10.2519 -4.5942 H 1 UNK 0.0621 11 H2 0.9419 -12.2874 -5.6757 H 1 UNK 0.0618 12 H3 2.9794 -13.3727 -4.9439 H 1 UNK 0.0618 13 H4 4.2779 -12.4112 -3.1510 H 1 UNK 0.0618 14 H5 3.5488 -10.3733 -2.0885 H 1 UNK 0.0621 15 H6 0.8271 -8.2933 -3.3024 H 1 UNK 0.0607 16 H7 2.2263 -8.3423 -2.2577 H 1 UNK 0.0607 @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 8 1 8 8 1 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 8 15 1 16 8 16 1 @MOLECULE FDBF04952 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.7600 -4.0180 3.1620 O.3 1 UNK -0.5068 2 C -0.8400 -8.5220 0.3780 C.3 1 UNK -0.0215 3 C1 -0.0210 -9.3980 1.3280 C.3 1 UNK -0.0587 4 C2 -2.0210 -9.3270 -0.1670 C.3 1 UNK -0.0587 5 C3 -2.2970 -5.1050 2.4900 C.ar 1 UNK 0.1169 6 C4 -1.4730 -4.9400 1.3860 C.ar 1 UNK -0.0199 7 C5 -0.9990 -6.0470 0.7080 C.ar 1 UNK -0.0549 8 C6 -1.3540 -7.3170 1.1230 C.ar 1 UNK -0.0446 9 C7 -2.1790 -7.4840 2.2200 C.ar 1 UNK -0.0549 10 C8 -2.6510 -6.3810 2.9040 C.ar 1 UNK -0.0199 11 H -2.5203 -3.1567 2.8815 H 1 UNK 0.2921 12 H1 -0.2216 -8.2017 -0.4343 H 1 UNK 0.0343 13 H2 -0.6395 -9.7183 2.1403 H 1 UNK 0.0235 14 H3 0.8052 -8.8350 1.7092 H 1 UNK 0.0235 15 H4 0.3441 -10.2534 0.7989 H 1 UNK 0.0235 16 H5 -2.6394 -9.6473 0.6453 H 1 UNK 0.0235 17 H6 -1.6558 -10.1823 -0.6961 H 1 UNK 0.0235 18 H7 -2.5939 -8.7144 -0.8314 H 1 UNK 0.0235 19 H8 -1.2144 -3.9917 1.0715 H 1 UNK 0.0654 20 H9 -0.3797 -5.9255 -0.1085 H 1 UNK 0.0622 21 H10 -2.4421 -8.4333 2.5277 H 1 UNK 0.0622 22 H11 -3.2668 -6.5058 3.7227 H 1 UNK 0.0654 @BOND 1 4 2 1 2 2 8 1 3 2 3 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 1 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 6 19 1 20 7 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF04953 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0440 -8.0650 -0.7840 C.3 1 UNK -0.0560 2 O -2.7600 -4.0180 3.1620 O.3 1 UNK -0.5068 3 C1 -0.8400 -8.5220 0.3780 C.3 1 UNK -0.0127 4 C2 -0.0210 -9.3980 1.3280 C.3 1 UNK -0.0560 5 C3 -2.0210 -9.3270 -0.1670 C.3 1 UNK -0.0560 6 C4 -2.2970 -5.1050 2.4900 C.ar 1 UNK 0.1169 7 C5 -1.4730 -4.9400 1.3860 C.ar 1 UNK -0.0199 8 C6 -0.9990 -6.0470 0.7080 C.ar 1 UNK -0.0546 9 C7 -1.3540 -7.3170 1.1230 C.ar 1 UNK -0.0418 10 C8 -2.1790 -7.4840 2.2200 C.ar 1 UNK -0.0546 11 C9 -2.6510 -6.3810 2.9040 C.ar 1 UNK -0.0199 12 H -0.5288 -7.4523 -1.4484 H 1 UNK 0.0238 13 H1 0.4084 -8.9208 -1.3129 H 1 UNK 0.0238 14 H2 0.8707 -7.5023 -0.4034 H 1 UNK 0.0238 15 H3 -2.5203 -3.1567 2.8815 H 1 UNK 0.2921 16 H4 0.3439 -10.2535 0.7990 H 1 UNK 0.0238 17 H5 -0.6394 -9.7181 2.1404 H 1 UNK 0.0238 18 H6 0.8053 -8.8351 1.7091 H 1 UNK 0.0238 19 H7 -2.5939 -8.7144 -0.8314 H 1 UNK 0.0238 20 H8 -2.6395 -9.6473 0.6453 H 1 UNK 0.0238 21 H9 -1.6558 -10.1823 -0.6961 H 1 UNK 0.0238 22 H10 -1.2144 -3.9917 1.0715 H 1 UNK 0.0654 23 H11 -0.3797 -5.9255 -0.1085 H 1 UNK 0.0622 24 H12 -2.4421 -8.4333 2.5277 H 1 UNK 0.0622 25 H13 -3.2668 -6.5058 3.7227 H 1 UNK 0.0654 @BOND 1 1 3 1 2 5 3 1 3 3 9 1 4 3 4 1 5 8 9 ar 6 8 7 ar 7 9 10 ar 8 7 6 ar 9 10 11 ar 10 6 11 ar 11 6 2 1 12 1 12 1 13 1 13 1 14 1 14 1 15 2 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 8 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBF04954 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5320 -9.2080 -1.4900 O.3 1 UNK -0.3942 2 C 0.0440 -8.0650 -0.7840 C.3 1 UNK 0.0533 3 C1 -0.8400 -8.5220 0.3780 C.3 1 UNK 0.0132 4 C2 -0.0210 -9.3980 1.3280 C.3 1 UNK -0.0537 5 C3 -2.0210 -9.3270 -0.1670 C.3 1 UNK -0.0537 6 C4 -2.2970 -5.1050 2.4900 C.ar 1 UNK -0.0617 7 C5 -1.4730 -4.9400 1.3860 C.ar 1 UNK -0.0615 8 C6 -0.9990 -6.0470 0.7080 C.ar 1 UNK -0.0580 9 C7 -1.3540 -7.3170 1.1230 C.ar 1 UNK -0.0396 10 C8 -2.1790 -7.4840 2.2200 C.ar 1 UNK -0.0580 11 C9 -2.6510 -6.3810 2.9040 C.ar 1 UNK -0.0615 12 H 1.0924 -8.9180 -2.2267 H 1 UNK 0.2094 13 H1 -0.5291 -7.4531 -1.4488 H 1 UNK 0.0566 14 H2 0.8702 -7.5016 -0.4033 H 1 UNK 0.0566 15 H3 0.3439 -10.2535 0.7990 H 1 UNK 0.0239 16 H4 -0.6394 -9.7181 2.1404 H 1 UNK 0.0239 17 H5 0.8053 -8.8351 1.7091 H 1 UNK 0.0239 18 H6 -2.5939 -8.7144 -0.8314 H 1 UNK 0.0239 19 H7 -2.6395 -9.6473 0.6453 H 1 UNK 0.0239 20 H8 -1.6558 -10.1823 -0.6961 H 1 UNK 0.0239 21 H9 -2.6460 -4.2800 3.0024 H 1 UNK 0.0618 22 H10 -1.2144 -3.9917 1.0715 H 1 UNK 0.0618 23 H11 -0.3797 -5.9255 -0.1085 H 1 UNK 0.0620 24 H12 -2.4421 -8.4333 2.5277 H 1 UNK 0.0620 25 H13 -3.2668 -6.5058 3.7227 H 1 UNK 0.0618 @BOND 1 1 2 1 2 2 3 1 3 5 3 1 4 3 9 1 5 3 4 1 6 8 9 ar 7 8 7 ar 8 9 10 ar 9 7 6 ar 10 10 11 ar 11 6 11 ar 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 5 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 7 22 1 23 8 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBF04955 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5320 -9.2080 -1.4900 O.3 1 UNK -0.3827 2 C 0.0440 -8.0650 -0.7840 C.3 1 UNK 0.0496 3 C1 1.3730 -8.8890 -2.6010 C.3 1 UNK 0.0365 4 C2 -0.8400 -8.5220 0.3780 C.3 1 UNK -0.0232 5 C3 -0.0210 -9.3980 1.3280 C.3 1 UNK -0.0606 6 C4 -2.0210 -9.3270 -0.1670 C.3 1 UNK -0.0606 7 H -0.5291 -7.4531 -1.4488 H 1 UNK 0.0562 8 H1 0.8702 -7.5016 -0.4033 H 1 UNK 0.0562 9 H2 1.6959 -9.7924 -3.0749 H 1 UNK 0.0523 10 H3 2.2260 -8.3421 -2.2572 H 1 UNK 0.0523 11 H4 0.8267 -8.2938 -3.3025 H 1 UNK 0.0523 12 H5 -1.2047 -7.6665 0.9071 H 1 UNK 0.0318 13 H6 0.3438 -10.2536 0.7990 H 1 UNK 0.0233 14 H7 -0.6394 -9.7179 2.1405 H 1 UNK 0.0233 15 H8 0.8054 -8.8351 1.7089 H 1 UNK 0.0233 16 H9 -1.6558 -10.1824 -0.6960 H 1 UNK 0.0233 17 H10 -2.5938 -8.7145 -0.8315 H 1 UNK 0.0233 18 H11 -2.6395 -9.6473 0.6453 H 1 UNK 0.0233 @BOND 1 3 1 1 2 1 2 1 3 2 4 1 4 6 4 1 5 4 5 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 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF04956 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5320 -9.2080 -1.4900 O.3 1 UNK -0.3784 2 C 0.0440 -8.0650 -0.7840 C.3 1 UNK 0.0369 3 C1 1.8260 -10.1620 -3.2680 C.ar 1 UNK -0.0219 4 C2 1.0760 -10.7110 -4.2900 C.ar 1 UNK -0.0564 5 C3 1.4970 -11.8800 -4.9070 C.ar 1 UNK -0.0614 6 C4 2.6660 -12.5010 -4.4890 C.ar 1 UNK -0.0617 7 C5 3.4090 -11.9500 -3.4630 C.ar 1 UNK -0.0614 8 C6 2.9910 -10.7830 -2.8540 C.ar 1 UNK -0.0564 9 C7 1.3730 -8.8890 -2.6010 C.3 1 UNK 0.0723 10 H -0.5742 -8.3849 0.0287 H 1 UNK 0.0524 11 H1 -0.5292 -7.4531 -1.4488 H 1 UNK 0.0524 12 H2 0.8701 -7.5014 -0.4034 H 1 UNK 0.0524 13 H3 0.2033 -10.2519 -4.5942 H 1 UNK 0.0621 14 H4 0.9419 -12.2874 -5.6757 H 1 UNK 0.0618 15 H5 2.9794 -13.3727 -4.9439 H 1 UNK 0.0618 16 H6 4.2779 -12.4112 -3.1510 H 1 UNK 0.0618 17 H7 3.5488 -10.3733 -2.0885 H 1 UNK 0.0621 18 H8 0.8271 -8.2933 -3.3024 H 1 UNK 0.0610 19 H9 2.2263 -8.3423 -2.2577 H 1 UNK 0.0610 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 4 3 ar 5 7 8 ar 6 3 8 ar 7 3 9 1 8 9 1 1 9 1 2 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 7 16 1 17 8 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF04957 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5320 -9.2080 -1.4900 O.3 1 UNK -0.3904 2 C 1.8260 -10.1620 -3.2680 C.ar 1 UNK -0.0187 3 C1 1.0760 -10.7110 -4.2900 C.ar 1 UNK -0.0148 4 C2 1.4970 -11.8800 -4.9070 C.ar 1 UNK 0.1172 5 C3 2.6660 -12.5010 -4.4890 C.ar 1 UNK -0.0202 6 C4 3.4090 -11.9500 -3.4630 C.ar 1 UNK -0.0580 7 C5 2.9910 -10.7830 -2.8540 C.ar 1 UNK -0.0562 8 C6 1.3730 -8.8890 -2.6010 C.3 1 UNK 0.0693 9 O1 0.7640 -12.4190 -5.9160 O.3 1 UNK -0.5068 10 H 0.2399 -8.3891 -1.0600 H 1 UNK 0.2098 11 H1 0.2033 -10.2519 -4.5942 H 1 UNK 0.0657 12 H2 2.9794 -13.3727 -4.9439 H 1 UNK 0.0654 13 H3 4.2779 -12.4112 -3.1510 H 1 UNK 0.0619 14 H4 3.5488 -10.3733 -2.0885 H 1 UNK 0.0621 15 H5 0.8271 -8.2933 -3.3024 H 1 UNK 0.0607 16 H6 2.2263 -8.3423 -2.2577 H 1 UNK 0.0607 17 H7 1.0491 -13.2086 -6.3322 H 1 UNK 0.2921 @BOND 1 9 4 1 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 3 2 ar 6 6 7 ar 7 2 7 ar 8 2 8 1 9 8 1 1 10 1 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 9 17 1 @MOLECULE FDBF04958 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5320 -9.2080 -1.4900 O.3 1 UNK -0.3784 2 C 0.0440 -8.0650 -0.7840 C.3 1 UNK 0.0369 3 C1 1.8260 -10.1620 -3.2680 C.ar 1 UNK -0.0185 4 C2 1.0760 -10.7110 -4.2900 C.ar 1 UNK -0.0148 5 C3 1.4970 -11.8800 -4.9070 C.ar 1 UNK 0.1172 6 C4 2.6660 -12.5010 -4.4890 C.ar 1 UNK -0.0202 7 C5 3.4090 -11.9500 -3.4630 C.ar 1 UNK -0.0580 8 C6 2.9910 -10.7830 -2.8540 C.ar 1 UNK -0.0562 9 C7 1.3730 -8.8890 -2.6010 C.3 1 UNK 0.0724 10 O1 0.7640 -12.4190 -5.9160 O.3 1 UNK -0.5068 11 H -0.5742 -8.3849 0.0287 H 1 UNK 0.0524 12 H1 -0.5292 -7.4531 -1.4488 H 1 UNK 0.0524 13 H2 0.8701 -7.5014 -0.4034 H 1 UNK 0.0524 14 H3 0.2033 -10.2519 -4.5942 H 1 UNK 0.0657 15 H4 2.9794 -13.3727 -4.9439 H 1 UNK 0.0654 16 H5 4.2779 -12.4112 -3.1510 H 1 UNK 0.0619 17 H6 3.5488 -10.3733 -2.0885 H 1 UNK 0.0621 18 H7 0.8271 -8.2933 -3.3024 H 1 UNK 0.0610 19 H8 2.2263 -8.3423 -2.2577 H 1 UNK 0.0610 20 H9 1.0491 -13.2086 -6.3322 H 1 UNK 0.2921 @BOND 1 10 5 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 9 1 9 9 1 1 10 1 2 1 11 2 11 1 12 2 12 1 13 2 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF04959 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5320 -9.2080 -1.4900 O.3 1 UNK -0.3904 2 C 1.8260 -10.1620 -3.2680 C.ar 1 UNK -0.0187 3 C1 1.0760 -10.7110 -4.2900 C.ar 1 UNK -0.0140 4 C2 1.4970 -11.8800 -4.9070 C.ar 1 UNK 0.1288 5 C3 2.6660 -12.5010 -4.4890 C.ar 1 UNK -0.0193 6 C4 3.4090 -11.9500 -3.4630 C.ar 1 UNK -0.0580 7 C5 2.9910 -10.7830 -2.8540 C.ar 1 UNK -0.0562 8 C6 1.3730 -8.8890 -2.6010 C.3 1 UNK 0.0693 9 C7 -0.3130 -11.7220 -6.3650 C.ar 1 UNK 0.1284 10 C8 -1.5660 -11.9470 -5.8120 C.ar 1 UNK -0.0193 11 C9 -2.6580 -11.2320 -6.2650 C.ar 1 UNK -0.0583 12 C10 -2.5050 -10.3030 -7.2780 C.ar 1 UNK -0.0615 13 C11 -1.2590 -10.0820 -7.8350 C.ar 1 UNK -0.0583 14 C12 -0.1630 -10.7890 -7.3810 C.ar 1 UNK -0.0193 15 O1 0.7640 -12.4190 -5.9160 O.3 1 UNK -0.4560 16 H 0.2399 -8.3891 -1.0600 H 1 UNK 0.2098 17 H1 0.2033 -10.2519 -4.5942 H 1 UNK 0.0658 18 H2 2.9794 -13.3727 -4.9439 H 1 UNK 0.0654 19 H3 4.2779 -12.4112 -3.1510 H 1 UNK 0.0619 20 H4 3.5488 -10.3733 -2.0885 H 1 UNK 0.0621 21 H5 0.8271 -8.2933 -3.3024 H 1 UNK 0.0607 22 H6 2.2263 -8.3423 -2.2577 H 1 UNK 0.0607 23 H7 -1.6819 -12.6477 -5.0632 H 1 UNK 0.0654 24 H8 -3.5882 -11.3912 -5.8473 H 1 UNK 0.0619 25 H9 -3.3226 -9.7736 -7.6189 H 1 UNK 0.0618 26 H10 -1.1479 -9.3881 -8.5907 H 1 UNK 0.0619 27 H11 0.7668 -10.6235 -7.7971 H 1 UNK 0.0654 @BOND 1 13 14 ar 2 13 12 ar 3 14 9 ar 4 12 11 ar 5 9 15 1 6 9 10 ar 7 11 10 ar 8 15 4 1 9 4 5 ar 10 4 3 ar 11 5 6 ar 12 3 2 ar 13 6 7 ar 14 2 7 ar 15 2 8 1 16 8 1 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 8 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 @MOLECULE FDBF04960 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5320 -9.2080 -1.4900 O.3 1 UNK -0.3942 2 C 0.0440 -8.0650 -0.7840 C.3 1 UNK 0.0533 3 O1 -2.7600 -4.0180 3.1620 O.3 1 UNK -0.5068 4 C1 -0.8400 -8.5220 0.3780 C.3 1 UNK 0.0132 5 C2 -0.0210 -9.3980 1.3280 C.3 1 UNK -0.0537 6 C3 -2.0210 -9.3270 -0.1670 C.3 1 UNK -0.0537 7 C4 -2.2970 -5.1050 2.4900 C.ar 1 UNK 0.1169 8 C5 -1.4730 -4.9400 1.3860 C.ar 1 UNK -0.0199 9 C6 -0.9990 -6.0470 0.7080 C.ar 1 UNK -0.0545 10 C7 -1.3540 -7.3170 1.1230 C.ar 1 UNK -0.0393 11 C8 -2.1790 -7.4840 2.2200 C.ar 1 UNK -0.0545 12 C9 -2.6510 -6.3810 2.9040 C.ar 1 UNK -0.0199 13 H 1.0924 -8.9180 -2.2267 H 1 UNK 0.2094 14 H1 -0.5291 -7.4531 -1.4488 H 1 UNK 0.0566 15 H2 0.8702 -7.5016 -0.4033 H 1 UNK 0.0566 16 H3 -2.5203 -3.1567 2.8815 H 1 UNK 0.2921 17 H4 0.3439 -10.2535 0.7990 H 1 UNK 0.0239 18 H5 -0.6394 -9.7181 2.1404 H 1 UNK 0.0239 19 H6 0.8053 -8.8351 1.7091 H 1 UNK 0.0239 20 H7 -2.5939 -8.7144 -0.8314 H 1 UNK 0.0239 21 H8 -2.6395 -9.6473 0.6453 H 1 UNK 0.0239 22 H9 -1.6558 -10.1823 -0.6961 H 1 UNK 0.0239 23 H10 -1.2144 -3.9917 1.0715 H 1 UNK 0.0654 24 H11 -0.3797 -5.9255 -0.1085 H 1 UNK 0.0622 25 H12 -2.4421 -8.4333 2.5277 H 1 UNK 0.0622 26 H13 -3.2668 -6.5058 3.7227 H 1 UNK 0.0654 @BOND 1 1 2 1 2 2 4 1 3 6 4 1 4 4 10 1 5 4 5 1 6 9 10 ar 7 9 8 ar 8 10 11 ar 9 8 7 ar 10 11 12 ar 11 7 12 ar 12 7 3 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 6 22 1 23 8 23 1 24 9 24 1 25 11 25 1 26 12 26 1 @MOLECULE FDBF04961 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5320 -9.2080 -1.4900 O.3 1 UNK -0.3821 2 C 0.0440 -8.0650 -0.7840 C.3 1 UNK 0.0564 3 C1 1.3730 -8.8890 -2.6010 C.3 1 UNK 0.0365 4 C2 -0.8400 -8.5220 0.3780 C.3 1 UNK 0.0135 5 C3 -0.0210 -9.3980 1.3280 C.3 1 UNK -0.0537 6 C4 -2.0210 -9.3270 -0.1670 C.3 1 UNK -0.0537 7 C5 -2.2970 -5.1050 2.4900 C.ar 1 UNK -0.0617 8 C6 -1.4730 -4.9400 1.3860 C.ar 1 UNK -0.0615 9 C7 -0.9990 -6.0470 0.7080 C.ar 1 UNK -0.0580 10 C8 -1.3540 -7.3170 1.1230 C.ar 1 UNK -0.0395 11 C9 -2.1790 -7.4840 2.2200 C.ar 1 UNK -0.0580 12 C10 -2.6510 -6.3810 2.9040 C.ar 1 UNK -0.0615 13 H -0.5291 -7.4531 -1.4488 H 1 UNK 0.0568 14 H1 0.8702 -7.5016 -0.4033 H 1 UNK 0.0568 15 H2 1.6959 -9.7924 -3.0749 H 1 UNK 0.0523 16 H3 2.2260 -8.3421 -2.2572 H 1 UNK 0.0523 17 H4 0.8267 -8.2938 -3.3025 H 1 UNK 0.0523 18 H5 0.3439 -10.2535 0.7990 H 1 UNK 0.0239 19 H6 -0.6394 -9.7181 2.1404 H 1 UNK 0.0239 20 H7 0.8053 -8.8351 1.7091 H 1 UNK 0.0239 21 H8 -2.5939 -8.7144 -0.8314 H 1 UNK 0.0239 22 H9 -2.6395 -9.6473 0.6453 H 1 UNK 0.0239 23 H10 -1.6558 -10.1823 -0.6961 H 1 UNK 0.0239 24 H11 -2.6460 -4.2800 3.0024 H 1 UNK 0.0618 25 H12 -1.2144 -3.9917 1.0715 H 1 UNK 0.0618 26 H13 -0.3797 -5.9255 -0.1085 H 1 UNK 0.0620 27 H14 -2.4421 -8.4333 2.5277 H 1 UNK 0.0620 28 H15 -3.2668 -6.5058 3.7227 H 1 UNK 0.0618 @BOND 1 3 1 1 2 1 2 1 3 2 4 1 4 6 4 1 5 4 10 1 6 4 5 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 2 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 6 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 8 25 1 26 9 26 1 27 11 27 1 28 12 28 1 @MOLECULE FDBF04962 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.5320 -9.2080 -1.4900 O.3 1 UNK -0.3821 2 C 0.0440 -8.0650 -0.7840 C.3 1 UNK 0.0564 3 C1 1.3730 -8.8890 -2.6010 C.3 1 UNK 0.0365 4 O1 -2.7600 -4.0180 3.1620 O.3 1 UNK -0.5068 5 C2 -0.8400 -8.5220 0.3780 C.3 1 UNK 0.0135 6 C3 -0.0210 -9.3980 1.3280 C.3 1 UNK -0.0537 7 C4 -2.0210 -9.3270 -0.1670 C.3 1 UNK -0.0537 8 C5 -2.2970 -5.1050 2.4900 C.ar 1 UNK 0.1169 9 C6 -1.4730 -4.9400 1.3860 C.ar 1 UNK -0.0199 10 C7 -0.9990 -6.0470 0.7080 C.ar 1 UNK -0.0545 11 C8 -1.3540 -7.3170 1.1230 C.ar 1 UNK -0.0393 12 C9 -2.1790 -7.4840 2.2200 C.ar 1 UNK -0.0545 13 C10 -2.6510 -6.3810 2.9040 C.ar 1 UNK -0.0199 14 H -0.5291 -7.4531 -1.4488 H 1 UNK 0.0568 15 H1 0.8702 -7.5016 -0.4033 H 1 UNK 0.0568 16 H2 1.6959 -9.7924 -3.0749 H 1 UNK 0.0523 17 H3 2.2260 -8.3421 -2.2572 H 1 UNK 0.0523 18 H4 0.8267 -8.2938 -3.3025 H 1 UNK 0.0523 19 H5 -2.5203 -3.1567 2.8815 H 1 UNK 0.2921 20 H6 0.3439 -10.2535 0.7990 H 1 UNK 0.0239 21 H7 -0.6394 -9.7181 2.1404 H 1 UNK 0.0239 22 H8 0.8053 -8.8351 1.7091 H 1 UNK 0.0239 23 H9 -2.5939 -8.7144 -0.8314 H 1 UNK 0.0239 24 H10 -2.6395 -9.6473 0.6453 H 1 UNK 0.0239 25 H11 -1.6558 -10.1823 -0.6961 H 1 UNK 0.0239 26 H12 -1.2144 -3.9917 1.0715 H 1 UNK 0.0654 27 H13 -0.3797 -5.9255 -0.1085 H 1 UNK 0.0622 28 H14 -2.4421 -8.4333 2.5277 H 1 UNK 0.0622 29 H15 -3.2668 -6.5058 3.7227 H 1 UNK 0.0654 @BOND 1 3 1 1 2 1 2 1 3 2 5 1 4 7 5 1 5 5 11 1 6 5 6 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 4 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 6 21 1 22 6 22 1 23 7 23 1 24 7 24 1 25 7 25 1 26 9 26 1 27 10 27 1 28 12 28 1 29 13 29 1 @MOLECULE FDBF04963 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0584 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0044 3 C2 0.7070 -0.4900 -1.2380 C.ar 1 UNK 0.1287 4 N 2.0100 -0.6860 -1.1980 N.ar 1 UNK -0.2403 5 C3 2.6670 -1.1190 -2.2700 C.ar 1 UNK 0.0311 6 C4 1.9630 -1.3550 -3.4440 C.ar 1 UNK -0.0254 7 C5 0.5910 -1.1310 -3.4460 C.ar 1 UNK 0.0311 8 N1 0.0050 -0.7020 -2.3330 N.ar 1 UNK -0.2403 9 H -0.5196 1.8712 0.8904 H 1 UNK 0.0234 10 H1 -0.5369 1.8801 -0.8568 H 1 UNK 0.0234 11 H2 0.9848 1.8965 0.0019 H 1 UNK 0.0234 12 H3 0.5199 -0.3582 0.8687 H 1 UNK 0.0341 13 H4 -1.0017 -0.3746 0.0101 H 1 UNK 0.0341 14 H5 3.6860 -1.2775 -2.2303 H 1 UNK 0.0830 15 H6 2.4461 -1.6881 -4.2929 H 1 UNK 0.0648 16 H7 0.0353 -1.2956 -4.2999 H 1 UNK 0.0830 @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 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 5 14 1 15 6 15 1 16 7 16 1 @MOLECULE FDBF04964 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1390 -1.3460 -4.5680 O.2 1 UNK -0.2733 2 C 0.7070 -0.4900 -1.2380 C.2 1 UNK 0.1084 3 N 2.0100 -0.6860 -1.1980 N.2 1 UNK -0.2500 4 C1 2.6670 -1.1190 -2.2700 C.2 1 UNK 0.0154 5 C2 1.9630 -1.3550 -3.4440 C.3 1 UNK 0.0615 6 C3 0.5910 -1.1310 -3.4460 C.2 1 UNK 0.2427 7 N1 0.0050 -0.7020 -2.3330 N.am 1 UNK -0.1687 8 H 0.2230 -0.1613 -0.3879 H 1 UNK 0.1019 9 H1 3.6860 -1.2775 -2.2303 H 1 UNK 0.0787 10 H2 2.3876 -0.7275 -4.1996 H 1 UNK 0.0417 11 H3 2.0587 -2.4089 -3.6020 H 1 UNK 0.0417 @BOND 1 1 6 2 2 6 5 1 3 6 7 1 4 5 4 1 5 7 2 2 6 4 3 2 7 2 3 1 8 2 8 1 9 4 9 1 10 5 10 1 11 5 11 1 @MOLECULE FDBF04965 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7070 -0.4900 -1.2380 C.ar 1 UNK 0.0959 2 N 2.0100 -0.6860 -1.1980 N.ar 1 UNK -0.3135 3 C1 2.6670 -1.1190 -2.2700 C.ar 1 UNK 0.2512 4 C2 1.9630 -1.3550 -3.4440 C.ar 1 UNK 0.0209 5 C3 0.5910 -1.1310 -3.4460 C.ar 1 UNK 0.0344 6 N1 0.0050 -0.7020 -2.3330 N.ar 1 UNK -0.2454 7 O 4.0060 -1.3240 -2.2180 O.2 1 UNK -0.2678 8 H 0.2230 -0.1613 -0.3879 H 1 UNK 0.1027 9 H1 2.5028 -0.5096 -0.3642 H 1 UNK 0.1698 10 H2 2.4461 -1.6881 -4.2929 H 1 UNK 0.0687 11 H3 0.0353 -1.2956 -4.2999 H 1 UNK 0.0832 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 1 ar 5 3 7 2 6 3 2 ar 7 1 2 ar 8 1 8 1 9 2 9 1 10 4 10 1 11 5 11 1 @MOLECULE FDBF04966 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1390 -1.3460 -4.5680 O.2 1 UNK -0.2431 2 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0542 3 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0522 4 C2 0.7070 -0.4900 -1.2380 C.2 1 UNK 0.3348 5 N 2.0100 -0.6860 -1.1980 N.2 1 UNK -0.0541 6 C3 2.6670 -1.1190 -2.2700 C.2 1 UNK 0.1290 7 C4 1.9630 -1.3550 -3.4440 C.3 1 UNK 0.1100 8 C5 0.5910 -1.1310 -3.4460 C.2 1 UNK 0.3504 9 N1 0.0050 -0.7020 -2.3330 N.am 1 UNK 0.0266 10 H -0.5196 1.8712 0.8904 H 1 UNK 0.0235 11 H1 -0.5369 1.8801 -0.8568 H 1 UNK 0.0235 12 H2 0.9848 1.8965 0.0019 H 1 UNK 0.0235 13 H3 0.5199 -0.3582 0.8687 H 1 UNK 0.0385 14 H4 -1.0017 -0.3746 0.0101 H 1 UNK 0.0385 15 H5 3.6860 -1.2775 -2.2303 H 1 UNK 0.1083 16 H6 2.3876 -0.7275 -4.1996 H 1 UNK 0.0463 17 H7 2.0587 -2.4089 -3.6020 H 1 UNK 0.0463 @BOND 1 1 8 2 2 8 7 1 3 8 9 1 4 7 6 1 5 9 4 2 6 6 5 2 7 4 5 1 8 4 3 1 9 3 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 7 17 1 @MOLECULE FDBF04967 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1390 -1.3460 -4.5680 O.3 1 UNK -0.4766 2 C -1.5430 -1.0930 -4.4870 C.3 1 UNK 0.0884 3 C1 -2.1940 -1.3900 -5.8390 C.3 1 UNK -0.0306 4 C2 0.7070 -0.4900 -1.2380 C.ar 1 UNK 0.1197 5 N 2.0100 -0.6860 -1.1980 N.ar 1 UNK -0.2435 6 C3 2.6670 -1.1190 -2.2700 C.ar 1 UNK 0.0343 7 C4 1.9630 -1.3550 -3.4440 C.ar 1 UNK 0.0181 8 C5 0.5910 -1.1310 -3.4460 C.ar 1 UNK 0.2175 9 N1 0.0050 -0.7020 -2.3330 N.ar 1 UNK -0.2014 10 H -1.9759 -1.7215 -3.7370 H 1 UNK 0.0694 11 H1 -1.7061 -0.0671 -4.2305 H 1 UNK 0.0694 12 H2 -2.0310 -2.4159 -6.0957 H 1 UNK 0.0262 13 H3 -1.7611 -0.7616 -6.5890 H 1 UNK 0.0262 14 H4 -3.2453 -1.2003 -5.7780 H 1 UNK 0.0262 15 H5 0.2230 -0.1613 -0.3879 H 1 UNK 0.1048 16 H6 3.6860 -1.2775 -2.2303 H 1 UNK 0.0832 17 H7 2.4461 -1.6881 -4.2929 H 1 UNK 0.0686 @BOND 1 3 2 1 2 1 2 1 3 1 8 1 4 8 7 ar 5 8 9 ar 6 7 6 ar 7 9 4 ar 8 6 5 ar 9 4 5 ar 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 6 16 1 17 7 17 1 @MOLECULE FDBF04968 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0584 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0027 3 C2 0.7070 -0.4900 -1.2380 C.ar 1 UNK 0.1094 4 N 2.0100 -0.6860 -1.1980 N.ar 1 UNK -0.3109 5 C3 2.6670 -1.1190 -2.2700 C.ar 1 UNK 0.2514 6 C4 1.9630 -1.3550 -3.4440 C.ar 1 UNK 0.0209 7 C5 0.5910 -1.1310 -3.4460 C.ar 1 UNK 0.0347 8 N1 0.0050 -0.7020 -2.3330 N.ar 1 UNK -0.2420 9 O 4.0060 -1.3240 -2.2180 O.2 1 UNK -0.2678 10 H -0.5196 1.8712 0.8904 H 1 UNK 0.0234 11 H1 -0.5369 1.8801 -0.8568 H 1 UNK 0.0234 12 H2 0.9848 1.8965 0.0019 H 1 UNK 0.0234 13 H3 0.5199 -0.3582 0.8687 H 1 UNK 0.0340 14 H4 -1.0017 -0.3746 0.0101 H 1 UNK 0.0340 15 H5 2.5028 -0.5096 -0.3642 H 1 UNK 0.1700 16 H6 2.4461 -1.6881 -4.2929 H 1 UNK 0.0687 17 H7 0.0353 -1.2956 -4.2999 H 1 UNK 0.0832 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 8 3 ar 5 5 9 2 6 5 4 ar 7 3 4 ar 8 3 2 1 9 2 1 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 6 16 1 17 7 17 1 @MOLECULE FDBF04969 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1390 -1.3460 -4.5680 O.2 1 UNK -0.2731 2 C 0.7070 -0.4900 -1.2380 C.2 1 UNK 0.0799 3 N 2.0100 -0.6860 -1.1980 N.am 1 UNK -0.2779 4 C1 2.6670 -1.1190 -2.2700 C.2 1 UNK 0.2266 5 C2 1.9630 -1.3550 -3.4440 C.3 1 UNK 0.1027 6 C3 0.5910 -1.1310 -3.4460 C.2 1 UNK 0.2461 7 N1 0.0050 -0.7020 -2.3330 N.am 1 UNK -0.1729 8 O1 4.0060 -1.3240 -2.2180 O.2 1 UNK -0.2749 9 H 0.2230 -0.1613 -0.3879 H 1 UNK 0.0973 10 H1 2.5028 -0.5096 -0.3642 H 1 UNK 0.1555 11 H2 2.3876 -0.7275 -4.1996 H 1 UNK 0.0454 12 H3 2.0587 -2.4089 -3.6020 H 1 UNK 0.0454 @BOND 1 1 6 2 2 6 5 1 3 6 7 1 4 5 4 1 5 7 2 2 6 4 8 2 7 4 3 am 8 2 3 1 9 2 9 1 10 3 10 1 11 5 11 1 12 5 12 1 @MOLECULE FDBF04970 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1390 -1.3460 -4.5680 O.2 1 UNK -0.2430 2 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0545 3 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0465 4 C2 0.7070 -0.4900 -1.2380 C.2 1 UNK 0.2877 5 N 2.0100 -0.6860 -1.1980 N.am 1 UNK -0.1756 6 C3 2.6670 -1.1190 -2.2700 C.2 1 UNK 0.3124 7 C4 1.9630 -1.3550 -3.4440 C.3 1 UNK 0.1503 8 C5 0.5910 -1.1310 -3.4460 C.2 1 UNK 0.3538 9 N1 0.0050 -0.7020 -2.3330 N.am 1 UNK 0.0210 10 O1 4.0060 -1.3240 -2.2180 O.2 1 UNK -0.2470 11 H -0.5196 1.8712 0.8904 H 1 UNK 0.0235 12 H1 -0.5369 1.8801 -0.8568 H 1 UNK 0.0235 13 H2 0.9848 1.8965 0.0019 H 1 UNK 0.0235 14 H3 0.5199 -0.3582 0.8687 H 1 UNK 0.0382 15 H4 -1.0017 -0.3746 0.0101 H 1 UNK 0.0382 16 H5 2.5028 -0.5096 -0.3642 H 1 UNK 0.3008 17 H6 2.3876 -0.7275 -4.1996 H 1 UNK 0.0502 18 H7 2.0587 -2.4089 -3.6020 H 1 UNK 0.0502 @BOND 1 1 8 2 2 8 7 1 3 8 9 1 4 7 6 1 5 9 4 2 6 6 10 2 7 6 5 am 8 4 5 1 9 4 3 1 10 3 2 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 7 17 1 18 7 18 1 @MOLECULE FDBF04971 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1390 -1.3460 -4.5680 O.3 1 UNK -0.4765 2 C -1.5430 -1.0930 -4.4870 C.3 1 UNK 0.0884 3 C1 -2.1940 -1.3900 -5.8390 C.3 1 UNK -0.0306 4 C2 0.7070 -0.4900 -1.2380 C.ar 1 UNK 0.0998 5 N 2.0100 -0.6860 -1.1980 N.ar 1 UNK -0.3133 6 C3 2.6670 -1.1190 -2.2700 C.ar 1 UNK 0.2549 7 C4 1.9630 -1.3550 -3.4440 C.ar 1 UNK 0.0643 8 C5 0.5910 -1.1310 -3.4460 C.ar 1 UNK 0.2212 9 N1 0.0050 -0.7020 -2.3330 N.ar 1 UNK -0.2032 10 O1 4.0060 -1.3240 -2.2180 O.2 1 UNK -0.2677 11 H -1.9759 -1.7215 -3.7370 H 1 UNK 0.0694 12 H1 -1.7061 -0.0671 -4.2305 H 1 UNK 0.0694 13 H2 -2.0310 -2.4159 -6.0957 H 1 UNK 0.0262 14 H3 -1.7611 -0.7616 -6.5890 H 1 UNK 0.0262 15 H4 -3.2453 -1.2003 -5.7780 H 1 UNK 0.0262 16 H5 0.2230 -0.1613 -0.3879 H 1 UNK 0.1029 17 H6 2.5028 -0.5096 -0.3642 H 1 UNK 0.1698 18 H7 2.4461 -1.6881 -4.2929 H 1 UNK 0.0725 @BOND 1 3 2 1 2 1 2 1 3 1 8 1 4 8 7 ar 5 8 9 ar 6 7 6 ar 7 9 4 ar 8 6 10 2 9 6 5 ar 10 4 5 ar 11 2 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 7 18 1 @MOLECULE FDBF04972 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1390 -1.3460 -4.5680 O.3 1 UNK -0.4766 2 C -1.5430 -1.0930 -4.4870 C.3 1 UNK 0.0884 3 C1 -2.1940 -1.3900 -5.8390 C.3 1 UNK -0.0306 4 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0584 5 C3 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0045 6 C4 0.7070 -0.4900 -1.2380 C.ar 1 UNK 0.1325 7 N 2.0100 -0.6860 -1.1980 N.ar 1 UNK -0.2401 8 C5 2.6670 -1.1190 -2.2700 C.ar 1 UNK 0.0347 9 C6 1.9630 -1.3550 -3.4440 C.ar 1 UNK 0.0181 10 C7 0.5910 -1.1310 -3.4460 C.ar 1 UNK 0.2178 11 N1 0.0050 -0.7020 -2.3330 N.ar 1 UNK -0.1980 12 H -1.9759 -1.7215 -3.7370 H 1 UNK 0.0694 13 H1 -1.7061 -0.0671 -4.2305 H 1 UNK 0.0694 14 H2 -2.0310 -2.4159 -6.0957 H 1 UNK 0.0262 15 H3 -1.7611 -0.7616 -6.5890 H 1 UNK 0.0262 16 H4 -3.2453 -1.2003 -5.7780 H 1 UNK 0.0262 17 H5 -0.5196 1.8712 0.8904 H 1 UNK 0.0234 18 H6 -0.5369 1.8801 -0.8568 H 1 UNK 0.0234 19 H7 0.9848 1.8965 0.0019 H 1 UNK 0.0234 20 H8 0.5199 -0.3582 0.8687 H 1 UNK 0.0341 21 H9 -1.0017 -0.3746 0.0101 H 1 UNK 0.0341 22 H10 3.6860 -1.2775 -2.2303 H 1 UNK 0.0832 23 H11 2.4461 -1.6881 -4.2929 H 1 UNK 0.0686 @BOND 1 3 2 1 2 1 2 1 3 1 10 1 4 10 9 ar 5 10 11 ar 6 9 8 ar 7 11 6 ar 8 8 7 ar 9 6 7 ar 10 6 5 1 11 5 4 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 4 19 1 20 5 20 1 21 5 21 1 22 8 22 1 23 9 23 1 @MOLECULE FDBF04973 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1390 -1.3460 -4.5680 O.3 1 UNK -0.4765 2 C -1.5430 -1.0930 -4.4870 C.3 1 UNK 0.0884 3 C1 -2.1940 -1.3900 -5.8390 C.3 1 UNK -0.0306 4 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0584 5 C3 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0028 6 C4 0.7070 -0.4900 -1.2380 C.ar 1 UNK 0.1132 7 N 2.0100 -0.6860 -1.1980 N.ar 1 UNK -0.3107 8 C5 2.6670 -1.1190 -2.2700 C.ar 1 UNK 0.2551 9 C6 1.9630 -1.3550 -3.4440 C.ar 1 UNK 0.0643 10 C7 0.5910 -1.1310 -3.4460 C.ar 1 UNK 0.2215 11 N1 0.0050 -0.7020 -2.3330 N.ar 1 UNK -0.1997 12 O1 4.0060 -1.3240 -2.2180 O.2 1 UNK -0.2677 13 H -1.9759 -1.7215 -3.7370 H 1 UNK 0.0694 14 H1 -1.7061 -0.0671 -4.2305 H 1 UNK 0.0694 15 H2 -2.0310 -2.4159 -6.0957 H 1 UNK 0.0262 16 H3 -1.7611 -0.7616 -6.5890 H 1 UNK 0.0262 17 H4 -3.2453 -1.2003 -5.7780 H 1 UNK 0.0262 18 H5 -0.5196 1.8712 0.8904 H 1 UNK 0.0234 19 H6 -0.5369 1.8801 -0.8568 H 1 UNK 0.0234 20 H7 0.9848 1.8965 0.0019 H 1 UNK 0.0234 21 H8 0.5199 -0.3582 0.8687 H 1 UNK 0.0340 22 H9 -1.0017 -0.3746 0.0101 H 1 UNK 0.0340 23 H10 2.5028 -0.5096 -0.3642 H 1 UNK 0.1700 24 H11 2.4461 -1.6881 -4.2929 H 1 UNK 0.0725 @BOND 1 3 2 1 2 1 2 1 3 1 10 1 4 10 9 ar 5 10 11 ar 6 9 8 ar 7 11 6 ar 8 8 12 2 9 8 7 ar 10 6 7 ar 11 6 5 1 12 5 4 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 5 21 1 22 5 22 1 23 7 23 1 24 9 24 1 @MOLECULE FDBF04974 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5190 -1.8460 0.0070 C.3 1 UNK 0.0870 2 S -0.1470 -2.8700 -0.0120 S.3 1 UNK -0.1508 3 O -1.3600 -0.5070 0.0120 O.3 1 UNK -0.3848 4 H -2.0777 -2.0942 0.8852 H 1 UNK 0.0671 5 H1 -1.9810 -2.0357 -0.9393 H 1 UNK 0.0671 6 H2 0.5422 -2.7262 1.1516 H 1 UNK 0.1039 7 H3 -0.9416 -0.2342 0.8435 H 1 UNK 0.2105 @BOND 1 2 1 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 3 7 1 @MOLECULE FDBF04975 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5190 -1.8460 0.0070 C.3 1 UNK 0.0905 2 S -0.1470 -2.8700 -0.0120 S.3 1 UNK -0.1505 3 O -1.3600 -0.5070 0.0120 O.3 1 UNK -0.3698 4 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0415 5 C2 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0459 6 H -2.0777 -2.0942 0.8852 H 1 UNK 0.0673 7 H1 -1.9810 -2.0357 -0.9393 H 1 UNK 0.0673 8 H2 0.5422 -2.7262 1.1516 H 1 UNK 0.1039 9 H3 0.9848 1.8965 0.0026 H 1 UNK 0.0252 10 H4 -0.5202 1.8712 0.8901 H 1 UNK 0.0252 11 H5 -0.5363 1.8801 -0.8571 H 1 UNK 0.0252 12 H6 0.5193 -0.3581 0.8691 H 1 UNK 0.0557 13 H7 0.5031 -0.3491 -0.8782 H 1 UNK 0.0557 @BOND 1 2 1 1 2 5 4 1 3 5 3 1 4 1 3 1 5 1 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 5 13 1 @MOLECULE FDBF04976 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.0000 -0.8240 -1.4370 S.3 1 UNK -0.0212 2 O -0.5250 -2.1160 -1.1610 O.3 1 UNK -0.2667 3 O1 -0.5660 0.0550 -2.3990 O.3 1 UNK -0.2667 4 C -0.0180 1.4610 0.0100 C.3 1 UNK 0.0080 5 N 0.0020 -0.0040 0.0020 N.3 1 UNK -0.1923 6 C1 0.0240 -0.7430 1.2670 C.3 1 UNK 0.0080 7 H -0.5464 -2.6377 -1.9785 H 1 UNK 0.2433 8 H1 -0.5887 -0.3836 -3.2639 H 1 UNK 0.2433 9 H2 -0.0324 1.8230 -0.9968 H 1 UNK 0.0408 10 H3 0.8554 1.8269 0.5081 H 1 UNK 0.0408 11 H4 -0.8916 1.8030 0.5245 H 1 UNK 0.0408 12 H5 0.0365 -1.7939 1.0660 H 1 UNK 0.0408 13 H6 -0.8478 -0.4994 1.8376 H 1 UNK 0.0408 14 H7 0.8993 -0.4754 1.8212 H 1 UNK 0.0408 @BOND 1 3 1 1 2 1 2 1 3 1 5 1 4 5 4 1 5 5 6 1 6 2 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 4 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF04977 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6820 -1.0600 -1.9060 C.ar 1 UNK 0.1055 2 C1 2.3600 -2.1930 -1.4960 C.ar 1 UNK -0.0353 3 C2 3.6770 -2.3820 -1.8670 C.ar 1 UNK -0.0599 4 C3 4.3220 -1.4290 -2.6420 C.ar 1 UNK -0.0616 5 C4 3.6410 -0.2910 -3.0470 C.ar 1 UNK -0.0599 6 C5 2.3220 -0.1080 -2.6780 C.ar 1 UNK -0.0353 7 S -0.0000 -0.8240 -1.4370 S.O2 1 UNK 0.0604 8 O -0.5250 -2.1160 -1.1610 O.2 1 UNK -0.1529 9 O1 -0.5660 0.0550 -2.3990 O.2 1 UNK -0.1529 10 C6 -0.0180 1.4610 0.0100 C.3 1 UNK 0.0086 11 N 0.0020 -0.0040 0.0020 N.3 1 UNK -0.1827 12 C7 0.0240 -0.7430 1.2670 C.3 1 UNK 0.0086 13 H 1.8821 -2.8976 -0.9127 H 1 UNK 0.0637 14 H1 4.1809 -3.2315 -1.5679 H 1 UNK 0.0618 15 H2 5.3072 -1.5669 -2.9167 H 1 UNK 0.0618 16 H3 4.1190 0.4189 -3.6237 H 1 UNK 0.0618 17 H4 1.8147 0.7390 -2.9785 H 1 UNK 0.0637 18 H5 -0.0324 1.8230 -0.9968 H 1 UNK 0.0408 19 H6 0.8554 1.8269 0.5081 H 1 UNK 0.0408 20 H7 -0.8916 1.8030 0.5245 H 1 UNK 0.0408 21 H8 0.0365 -1.7939 1.0660 H 1 UNK 0.0408 22 H9 -0.8478 -0.4994 1.8376 H 1 UNK 0.0408 23 H10 0.8993 -0.4754 1.8212 H 1 UNK 0.0408 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 9 7 2 6 1 2 ar 7 1 7 1 8 3 2 ar 9 7 8 2 10 7 11 1 11 11 10 1 12 11 12 1 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 10 19 1 20 10 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF04978 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6190 -1.6110 -3.0050 O.3 1 UNK -0.5068 2 C 1.6820 -1.0600 -1.9060 C.ar 1 UNK 0.1057 3 C1 2.3600 -2.1930 -1.4960 C.ar 1 UNK -0.0319 4 C2 3.6770 -2.3820 -1.8670 C.ar 1 UNK -0.0183 5 C3 4.3220 -1.4290 -2.6420 C.ar 1 UNK 0.1170 6 C4 3.6410 -0.2910 -3.0470 C.ar 1 UNK -0.0183 7 C5 2.3220 -0.1080 -2.6780 C.ar 1 UNK -0.0319 8 S -0.0000 -0.8240 -1.4370 S.O2 1 UNK 0.0604 9 O1 -0.5250 -2.1160 -1.1610 O.2 1 UNK -0.1529 10 O2 -0.5660 0.0550 -2.3990 O.2 1 UNK -0.1529 11 C6 -0.0180 1.4610 0.0100 C.3 1 UNK 0.0086 12 N 0.0020 -0.0040 0.0020 N.3 1 UNK -0.1827 13 C7 0.0240 -0.7430 1.2670 C.3 1 UNK 0.0086 14 H 6.0538 -0.9669 -3.5284 H 1 UNK 0.2921 15 H1 1.8821 -2.8976 -0.9127 H 1 UNK 0.0638 16 H2 4.1809 -3.2315 -1.5679 H 1 UNK 0.0655 17 H3 4.1190 0.4189 -3.6237 H 1 UNK 0.0655 18 H4 1.8147 0.7390 -2.9785 H 1 UNK 0.0638 19 H5 -0.0324 1.8230 -0.9968 H 1 UNK 0.0408 20 H6 0.8554 1.8269 0.5081 H 1 UNK 0.0408 21 H7 -0.8916 1.8030 0.5245 H 1 UNK 0.0408 22 H8 0.0365 -1.7939 1.0660 H 1 UNK 0.0408 23 H9 -0.8478 -0.4994 1.8376 H 1 UNK 0.0408 24 H10 0.8993 -0.4754 1.8212 H 1 UNK 0.0408 @BOND 1 6 7 ar 2 6 5 ar 3 1 5 1 4 7 2 ar 5 5 4 ar 6 10 8 2 7 2 3 ar 8 2 8 1 9 4 3 ar 10 8 9 2 11 8 12 1 12 12 11 1 13 12 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 6 17 1 18 7 18 1 19 11 19 1 20 11 20 1 21 11 21 1 22 13 22 1 23 13 23 1 24 13 24 1 @MOLECULE FDBF04979 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.4330 2.2430 0.8890 S.3 1 UNK -0.1283 2 C 4.6760 3.8850 0.7410 C.3 1 UNK -0.0134 3 C1 2.5400 -0.4220 -1.3600 C.ar 1 UNK -0.0614 4 C2 3.6720 -0.9680 -0.7730 C.ar 1 UNK -0.0578 5 C3 4.5570 -0.1560 -0.0920 C.ar 1 UNK -0.0371 6 C4 4.3080 1.2070 0.0140 C.ar 1 UNK 0.0105 7 C5 3.1710 1.7520 -0.5690 C.ar 1 UNK -0.0481 8 C6 2.2900 0.9390 -1.2540 C.ar 1 UNK -0.0607 9 C7 5.7900 -0.7480 0.5400 C.3 1 UNK -0.0387 10 H 5.2856 4.6055 1.2451 H 1 UNK 0.0344 11 H1 3.7019 3.8699 1.1835 H 1 UNK 0.0344 12 H2 4.5940 4.1481 -0.2929 H 1 UNK 0.0344 13 H3 1.8833 -1.0283 -1.8759 H 1 UNK 0.0618 14 H4 3.8528 -1.9815 -0.8453 H 1 UNK 0.0621 15 H5 2.9849 2.7640 -0.4902 H 1 UNK 0.0629 16 H6 1.4453 1.3435 -1.6873 H 1 UNK 0.0618 17 H7 5.8139 -1.8019 0.3564 H 1 UNK 0.0278 18 H8 5.7705 -0.5701 1.5949 H 1 UNK 0.0278 19 H9 6.6611 -0.2925 0.1175 H 1 UNK 0.0278 @BOND 1 3 8 ar 2 3 4 ar 3 8 7 ar 4 4 5 ar 5 7 6 ar 6 5 6 ar 7 5 9 1 8 6 1 1 9 2 1 1 10 2 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 4 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF04980 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5860 -0.6320 -0.0370 O.co2 1 UNK -0.5122 2 C 3.5380 -1.9740 0.0610 C.2 1 UNK 0.2401 3 O1 2.4760 -2.5310 0.2490 O.co2 1 UNK -0.5122 4 N 4.6690 -2.6980 -0.0490 N.am 1 UNK -0.1290 5 C1 5.1980 -3.2090 -1.2030 C.2 1 UNK 0.4060 6 N1 6.2960 -3.8520 -0.9430 N.2 1 UNK -0.0325 7 C2 6.5500 -3.8090 0.3930 C.ar 1 UNK 0.2226 8 C3 5.5130 -3.0710 0.9860 C.ar 1 UNK 0.1796 9 C4 5.5080 -2.8600 2.3560 C.ar 1 UNK 0.0077 10 C5 6.5230 -3.3770 3.1350 C.ar 1 UNK 0.0634 11 C6 7.5510 -4.1090 2.5530 C.ar 1 UNK 0.0636 12 C7 7.5710 -4.3260 1.1930 C.ar 1 UNK 0.0130 13 Cl 8.8210 -4.7530 3.5470 Cl 1 UNK -0.0819 14 Cl1 6.5160 -3.1130 4.8500 Cl 1 UNK -0.0819 15 C8 4.5980 -3.0440 -2.5760 C.3 1 UNK 0.4982 16 F 5.1940 -3.9510 -3.4580 F 1 UNK -0.1599 17 F1 3.2220 -3.2880 -2.5160 F 1 UNK -0.1599 18 F2 4.8210 -1.7390 -3.0280 F 1 UNK -0.1599 19 H 4.7466 -2.3172 2.7926 H 1 UNK 0.0675 20 H1 8.3381 -4.8689 0.7666 H 1 UNK 0.0677 @BOND 1 16 15 1 2 18 15 1 3 15 17 1 4 15 5 1 5 5 6 2 6 5 4 1 7 6 7 1 8 4 2 am 9 4 8 1 10 1 2 ar 11 2 3 ar 12 7 8 ar 13 7 12 ar 14 8 9 ar 15 12 11 ar 16 9 10 ar 17 11 10 ar 18 11 13 1 19 10 14 1 20 9 19 1 21 12 20 1 @MOLECULE FDBF04981 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5860 -0.6320 -0.0370 O.co2 1 UNK -0.4909 2 C 3.5380 -1.9740 0.0610 C.2 1 UNK 0.3397 3 O1 2.4760 -2.5310 0.2490 O.co2 1 UNK -0.4909 4 N 4.6690 -2.6980 -0.0490 N.am 1 UNK -0.0991 5 C1 5.1980 -3.2090 -1.2030 C.2 1 UNK 0.2683 6 N1 6.2960 -3.8520 -0.9430 N.2 1 UNK -0.1875 7 C2 6.5500 -3.8090 0.3930 C.ar 1 UNK 0.1420 8 C3 5.5130 -3.0710 0.9860 C.ar 1 UNK 0.2362 9 C4 5.5080 -2.8600 2.3560 C.ar 1 UNK 0.0315 10 C5 6.5230 -3.3770 3.1350 C.ar 1 UNK 0.0656 11 C6 7.5510 -4.1090 2.5530 C.ar 1 UNK 0.0617 12 C7 7.5710 -4.3260 1.1930 C.ar 1 UNK -0.0099 13 Cl 8.8210 -4.7530 3.5470 Cl 1 UNK -0.0820 14 Cl1 6.5160 -3.1130 4.8500 Cl 1 UNK -0.0818 15 H 4.7849 -3.0995 -2.1423 H 1 UNK 0.1617 16 H1 4.7466 -2.3172 2.7926 H 1 UNK 0.0699 17 H2 8.3381 -4.8689 0.7666 H 1 UNK 0.0656 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 am 4 4 5 1 5 4 8 1 6 5 6 2 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 10 14 1 14 11 12 ar 15 11 13 1 16 5 15 1 17 9 16 1 18 12 17 1 @MOLECULE FDBF04982 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0620 -1.3690 -2.3380 O.3 1 UNK -0.4115 2 C 4.5360 -2.3500 -1.5390 C.2 1 UNK 0.4053 3 N 3.7290 -2.9900 -0.7480 N.am 1 UNK -0.2839 4 O1 5.8490 -2.6660 -1.5640 O.2 1 UNK -0.2260 5 C1 4.2430 -4.0540 0.1180 C.3 1 UNK 0.0032 6 C2 1.0310 0.1320 -0.9970 C.ar 1 UNK -0.0441 7 C3 2.3590 -0.2250 -1.1340 C.ar 1 UNK -0.0160 8 C4 2.7580 -1.0120 -2.2040 C.ar 1 UNK 0.1335 9 C5 1.8230 -1.4290 -3.1410 C.ar 1 UNK -0.0192 10 C6 0.4980 -1.0650 -3.0030 C.ar 1 UNK -0.0580 11 C7 0.1020 -0.2850 -1.9320 C.ar 1 UNK -0.0584 12 C8 0.6890 2.4600 -0.2140 C.3 1 UNK -0.0613 13 C9 0.5960 0.9810 0.1690 C.3 1 UNK -0.0304 14 H 2.7719 -2.7602 -0.7303 H 1 UNK 0.1517 15 H1 5.2963 -4.1619 -0.0364 H 1 UNK 0.0427 16 H2 3.7517 -4.9747 -0.1182 H 1 UNK 0.0427 17 H3 4.0564 -3.8025 1.1411 H 1 UNK 0.0427 18 H4 3.0535 0.0939 -0.4404 H 1 UNK 0.0657 19 H5 2.1178 -2.0109 -3.9407 H 1 UNK 0.0654 20 H6 -0.1972 -1.3753 -3.6997 H 1 UNK 0.0619 21 H7 -0.8885 -0.0138 -1.8306 H 1 UNK 0.0620 22 H8 0.3800 3.0630 0.6142 H 1 UNK 0.0233 23 H9 0.0523 2.6521 -1.0522 H 1 UNK 0.0233 24 H10 1.6997 2.6988 -0.4717 H 1 UNK 0.0233 25 H11 1.2327 0.7889 1.0072 H 1 UNK 0.0311 26 H12 -0.4147 0.7422 0.4267 H 1 UNK 0.0311 @BOND 1 9 10 ar 2 9 8 ar 3 10 11 ar 4 1 8 1 5 1 2 1 6 8 7 ar 7 11 6 ar 8 4 2 2 9 2 3 am 10 7 6 ar 11 6 13 1 12 3 5 1 13 12 13 1 14 3 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 22 12 22 1 23 12 23 1 24 12 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBF04983 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1090 1.5000 0.0200 C.3 1 UNK -0.0375 2 C1 -0.0410 -0.0050 0.0060 C.ar 1 UNK -0.0203 3 C2 0.1270 -0.7000 1.1900 C.ar 1 UNK 0.1291 4 C3 0.1840 -2.0810 1.1820 C.ar 1 UNK -0.0312 5 C4 0.0840 -2.7710 -0.0110 C.ar 1 UNK -0.0596 6 C5 -0.0800 -2.0760 -1.2000 C.ar 1 UNK -0.0614 7 C6 -0.1420 -0.6910 -1.1890 C.ar 1 UNK -0.0567 8 N 0.2350 0.0370 2.4690 N.pl3 1 UNK 0.0567 9 O 0.8360 1.0950 2.5140 O.2 1 UNK -0.1261 10 O1 -0.2770 -0.4160 3.4780 O.2 1 UNK -0.1261 11 H -0.0136 1.8520 1.0259 H 1 UNK 0.0278 12 H1 -1.0483 1.8183 -0.3817 H 1 UNK 0.0278 13 H2 0.6865 1.8985 -0.5743 H 1 UNK 0.0278 14 H3 0.3014 -2.5973 2.0679 H 1 UNK 0.0640 15 H4 0.1313 -3.8019 -0.0173 H 1 UNK 0.0618 16 H5 -0.1558 -2.5893 -2.0921 H 1 UNK 0.0618 17 H6 -0.2635 -0.1727 -2.0731 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 8 10 2 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 @MOLECULE FDBF04984 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4430 -0.4640 -1.1420 C.3 1 UNK -0.0270 2 C1 1.8590 0.0920 -0.9810 C.3 1 UNK -0.0611 3 C2 0.5020 -1.9650 -1.2600 C.ar 1 UNK -0.0052 4 C3 0.0160 -2.5920 -2.3980 C.ar 1 UNK 0.1364 5 C4 0.0780 -3.9740 -2.5060 C.ar 1 UNK -0.0189 6 C5 0.6130 -4.7230 -1.4760 C.ar 1 UNK -0.0583 7 C6 1.0920 -4.0960 -0.3400 C.ar 1 UNK -0.0613 8 C7 1.0360 -2.7190 -0.2320 C.ar 1 UNK -0.0551 9 O -0.5100 -1.8530 -3.4100 O.3 1 UNK -0.4113 10 C8 0.3370 -1.3550 -4.3380 C.2 1 UNK 0.4054 11 N 1.6170 -1.5230 -4.2050 N.am 1 UNK -0.2839 12 O1 -0.1490 -0.6840 -5.4040 O.2 1 UNK -0.2260 13 C9 2.5350 -0.9840 -5.2110 C.3 1 UNK 0.0032 14 H -0.1442 -0.1963 -0.2885 H 1 UNK 0.0312 15 H1 -0.0023 -0.0545 -2.0246 H 1 UNK 0.0312 16 H2 2.3047 -0.3172 -0.0985 H 1 UNK 0.0233 17 H3 1.8163 1.1579 -0.8976 H 1 UNK 0.0233 18 H4 2.4465 -0.1758 -1.8343 H 1 UNK 0.0233 19 H5 -0.2753 -4.4419 -3.3552 H 1 UNK 0.0654 20 H6 0.6553 -5.7512 -1.5542 H 1 UNK 0.0619 21 H7 1.4919 -4.6571 0.4283 H 1 UNK 0.0618 22 H8 1.3932 -2.2535 0.6170 H 1 UNK 0.0621 23 H9 1.9710 -2.0128 -3.4278 H 1 UNK 0.1517 24 H10 1.9747 -0.4875 -5.9755 H 1 UNK 0.0427 25 H11 3.0988 -1.7836 -5.6442 H 1 UNK 0.0427 26 H12 3.2021 -0.2871 -4.7482 H 1 UNK 0.0427 @BOND 1 12 10 2 2 13 11 1 3 10 11 am 4 10 9 1 5 9 4 1 6 5 4 ar 7 5 6 ar 8 4 3 ar 9 6 7 ar 10 3 1 1 11 3 8 ar 12 1 2 1 13 7 8 ar 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 6 20 1 21 7 21 1 22 8 22 1 23 11 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBF04985 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3980 -2.9380 -0.5670 C.2 1 UNK 0.2041 2 O -3.4470 -2.4800 -0.9800 O.2 1 UNK -0.2792 3 N -2.3490 -4.2060 -0.1120 N.am 1 UNK -0.2880 4 C1 -3.5250 -4.9570 -0.0050 C.ar 1 UNK 0.0346 5 C2 -3.4950 -6.3280 -0.2210 C.ar 1 UNK -0.0207 6 C3 -4.6570 -7.0690 -0.1100 C.ar 1 UNK 0.0610 7 C4 -5.8510 -6.4410 0.2040 C.ar 1 UNK 0.0594 8 C5 -5.8830 -5.0740 0.4140 C.ar 1 UNK -0.0402 9 C6 -4.7240 -4.3310 0.3100 C.ar 1 UNK -0.0390 10 Cl -7.3110 -7.3720 0.3370 Cl 1 UNK -0.0820 11 Cl1 -4.6220 -8.7840 -0.3720 Cl 1 UNK -0.0820 12 H -1.5459 -2.3558 -0.5651 H 1 UNK 0.1255 13 H1 -1.4859 -4.6037 0.1450 H 1 UNK 0.1545 14 H2 -2.6066 -6.7935 -0.4641 H 1 UNK 0.0651 15 H3 -6.7740 -4.6092 0.6486 H 1 UNK 0.0633 16 H4 -4.7486 -3.3112 0.4662 H 1 UNK 0.0636 @BOND 1 2 1 2 2 1 3 am 3 11 6 1 4 5 6 ar 5 5 4 ar 6 3 4 1 7 6 7 ar 8 4 9 ar 9 7 10 1 10 7 8 ar 11 9 8 ar 12 1 12 1 13 3 13 1 14 5 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF04986 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0220 1.2280 -1.7280 C.3 1 UNK 0.1469 2 N -0.0330 -0.1060 -1.1220 N.am 1 UNK -0.0424 3 C1 1.0880 -0.5820 -0.5590 C.2 1 UNK 0.6680 4 N1 1.1430 -1.7940 0.0180 N.am 1 UNK -0.0424 5 C2 0.0570 -2.5940 0.0440 C.2 1 UNK 0.4044 6 C3 -1.1870 -2.1120 -0.5660 C.3 1 UNK 0.1977 7 C4 -1.1830 -0.8410 -1.1450 C.2 1 UNK 0.4044 8 O 0.1080 -3.6950 0.5630 O.2 1 UNK -0.2183 9 O1 2.0870 0.1110 -0.5630 O.2 1 UNK -0.1526 10 O2 -2.2960 -0.3490 -1.7190 O.2 1 UNK -0.2183 11 C5 2.3960 -2.2540 0.6210 C.3 1 UNK 0.1469 12 H 0.9511 1.6600 -1.6218 H 1 UNK 0.0991 13 H1 -0.7431 1.8483 -1.2379 H 1 UNK 0.0991 14 H2 -0.2661 1.1498 -2.7669 H 1 UNK 0.0991 15 H3 -1.9366 -2.1116 0.1975 H 1 UNK 0.0556 16 H4 -1.3592 -2.7786 -1.3851 H 1 UNK 0.0556 17 H5 3.1444 -1.4975 0.5092 H 1 UNK 0.0991 18 H6 2.7188 -3.1499 0.1331 H 1 UNK 0.0991 19 H7 2.2402 -2.4506 1.6612 H 1 UNK 0.0991 @BOND 1 1 2 1 2 2 3 am 3 2 7 am 4 3 4 am 5 3 9 2 6 4 5 am 7 4 11 1 8 5 6 1 9 5 8 2 10 6 7 1 11 7 10 2 12 1 12 1 13 1 13 1 14 1 14 1 15 6 15 1 16 6 16 1 17 11 17 1 18 11 18 1 19 11 19 1 @MOLECULE FDBF04987 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2170 1.4400 0.0910 C.3 1 UNK -0.0305 2 C1 -0.1350 -0.0860 0.0190 C.3 1 UNK 0.0912 3 O 0.4820 -0.4730 -1.2100 O.3 1 UNK -0.4508 4 C2 0.6320 -1.7960 -1.4310 C.2 1 UNK 0.3977 5 N 0.2220 -2.6530 -0.5460 N.am 1 UNK -0.2950 6 O1 1.2080 -2.2290 -2.5730 O.2 1 UNK -0.2267 7 H -0.6792 1.7293 1.0116 H 1 UNK 0.0262 8 H1 -0.7981 1.8051 -0.7300 H 1 UNK 0.0262 9 H2 0.7689 1.8529 0.0417 H 1 UNK 0.0262 10 H3 0.4460 -0.4510 0.8400 H 1 UNK 0.0695 11 H4 -1.1210 -0.4986 0.0681 H 1 UNK 0.0695 12 H5 0.3316 -3.6180 -0.7075 H 1 UNK 0.1482 13 H6 -0.1984 -2.3379 0.2866 H 1 UNK 0.1482 @BOND 1 6 4 2 2 4 3 1 3 4 5 am 4 3 2 1 5 2 1 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 FDBF04988 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2420 -4.0860 -0.8490 C.3 1 UNK 0.0032 2 C1 -0.2170 1.4400 0.0910 C.3 1 UNK -0.0305 3 C2 -0.1350 -0.0860 0.0190 C.3 1 UNK 0.0912 4 O 0.4820 -0.4730 -1.2100 O.3 1 UNK -0.4507 5 C3 0.6320 -1.7960 -1.4310 C.2 1 UNK 0.4000 6 N 0.2220 -2.6530 -0.5460 N.am 1 UNK -0.2842 7 O1 1.2080 -2.2290 -2.5730 O.2 1 UNK -0.2265 8 H -0.1290 -4.6336 -0.0079 H 1 UNK 0.0427 9 H1 1.2455 -4.3921 -1.0594 H 1 UNK 0.0427 10 H2 -0.3758 -4.2791 -1.7010 H 1 UNK 0.0427 11 H3 -0.6792 1.7293 1.0116 H 1 UNK 0.0262 12 H4 -0.7981 1.8051 -0.7300 H 1 UNK 0.0262 13 H5 0.7689 1.8529 0.0417 H 1 UNK 0.0262 14 H6 0.4460 -0.4510 0.8400 H 1 UNK 0.0695 15 H7 -1.1210 -0.4986 0.0681 H 1 UNK 0.0695 16 H8 -0.1025 -2.3396 0.3291 H 1 UNK 0.1517 @BOND 1 7 5 2 2 5 4 1 3 5 6 am 4 4 3 1 5 1 6 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 2 13 1 13 3 14 1 14 3 15 1 15 6 16 1 @MOLECULE FDBF04989 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2420 -4.0860 -0.8490 C.3 1 UNK 0.0073 2 C1 1.2510 -4.7860 0.0640 C.3 1 UNK -0.0496 3 O 0.4820 -0.4730 -1.2100 O.co2 1 UNK -0.5318 4 C2 0.6320 -1.7960 -1.4310 C.2 1 UNK 0.1249 5 N 0.2220 -2.6530 -0.5460 N.am 1 UNK -0.3313 6 O1 1.2080 -2.2290 -2.5730 O.co2 1 UNK -0.5318 7 H 0.5251 -4.2307 -1.8707 H 1 UNK 0.0459 8 H1 -0.7319 -4.4986 -0.6871 H 1 UNK 0.0459 9 H2 2.2248 -4.3733 -0.0980 H 1 UNK 0.0245 10 H3 1.2659 -5.8328 -0.1572 H 1 UNK 0.0245 11 H4 0.9678 -4.6414 1.0857 H 1 UNK 0.0245 12 H5 -0.1025 -2.3396 0.3291 H 1 UNK 0.1471 @BOND 1 6 4 ar 2 4 3 ar 3 4 5 am 4 1 5 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 5 12 1 @MOLECULE FDBF04990 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2420 -4.0860 -0.8490 C.3 1 UNK 0.0119 2 C1 1.2510 -4.7860 0.0640 C.3 1 UNK -0.0494 3 C2 -0.2170 1.4400 0.0910 C.3 1 UNK -0.0305 4 C3 -0.1350 -0.0860 0.0190 C.3 1 UNK 0.0912 5 O 0.4820 -0.4730 -1.2100 O.3 1 UNK -0.4507 6 C4 0.6320 -1.7960 -1.4310 C.2 1 UNK 0.4003 7 N 0.2220 -2.6530 -0.5460 N.am 1 UNK -0.2814 8 O1 1.2080 -2.2290 -2.5730 O.2 1 UNK -0.2265 9 H 0.5251 -4.2307 -1.8707 H 1 UNK 0.0460 10 H1 -0.7319 -4.4986 -0.6871 H 1 UNK 0.0460 11 H2 2.2248 -4.3733 -0.0980 H 1 UNK 0.0245 12 H3 1.2659 -5.8328 -0.1572 H 1 UNK 0.0245 13 H4 0.9678 -4.6414 1.0857 H 1 UNK 0.0245 14 H5 -0.6792 1.7293 1.0116 H 1 UNK 0.0262 15 H6 -0.7981 1.8051 -0.7300 H 1 UNK 0.0262 16 H7 0.7689 1.8529 0.0417 H 1 UNK 0.0262 17 H8 0.4460 -0.4510 0.8400 H 1 UNK 0.0695 18 H9 -1.1210 -0.4986 0.0681 H 1 UNK 0.0695 19 H10 -0.1025 -2.3396 0.3291 H 1 UNK 0.1520 @BOND 1 8 6 2 2 6 5 1 3 6 7 am 4 5 4 1 5 1 7 1 6 1 2 1 7 4 3 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 4 17 1 17 4 18 1 18 7 19 1 @MOLECULE FDBF04991 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.9960 -7.0170 5.2380 O.3 1 UNK -0.5068 2 O1 0.8110 -4.6930 1.4200 O.3 1 UNK -0.4922 3 C 1.6000 -5.2690 2.3660 C.ar 1 UNK 0.1207 4 C1 1.2320 -5.2150 3.7030 C.ar 1 UNK -0.0165 5 C2 2.0310 -5.8050 4.6630 C.ar 1 UNK -0.0167 6 C3 3.2070 -6.4410 4.2920 C.ar 1 UNK 0.1171 7 C4 3.5780 -6.4890 2.9560 C.ar 1 UNK -0.0167 8 C5 2.7760 -5.9040 1.9950 C.ar 1 UNK -0.0165 9 C6 0.2420 -4.0860 -0.8490 C.3 1 UNK -0.0307 10 C7 1.2510 -4.7860 0.0640 C.3 1 UNK 0.0868 11 H 4.7902 -7.4465 4.9875 H 1 UNK 0.2921 12 H1 0.3618 -4.7343 3.9799 H 1 UNK 0.0655 13 H2 1.7532 -5.7727 5.6564 H 1 UNK 0.0655 14 H3 4.4529 -6.9616 2.6801 H 1 UNK 0.0655 15 H4 3.0519 -5.9395 1.0012 H 1 UNK 0.0655 16 H5 0.5717 -4.1557 -1.8646 H 1 UNK 0.0262 17 H6 0.1628 -3.0562 -0.5696 H 1 UNK 0.0262 18 H7 -0.7139 -4.5567 -0.7512 H 1 UNK 0.0262 19 H8 2.2069 -4.3153 -0.0338 H 1 UNK 0.0694 20 H9 1.3301 -5.8158 -0.2154 H 1 UNK 0.0694 @BOND 1 9 10 1 2 10 2 1 3 2 3 1 4 8 3 ar 5 8 7 ar 6 3 4 ar 7 7 6 ar 8 4 5 ar 9 6 5 ar 10 6 1 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 19 10 19 1 20 10 20 1 @MOLECULE FDBF04992 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4080 -0.2560 5.7290 C.ar 1 UNK 0.0550 2 N 3.5930 -1.5460 5.5210 N.ar 1 UNK -0.2589 3 C1 4.7810 -2.1090 5.6660 C.ar 1 UNK 0.0279 4 C2 5.8800 -1.3530 6.0560 C.ar 1 UNK -0.0436 5 C3 5.7170 0.0020 6.2880 C.ar 1 UNK -0.0586 6 C4 4.4550 0.5550 6.1200 C.ar 1 UNK -0.0394 7 C5 2.0350 0.3380 5.5450 C.3 1 UNK 0.0769 8 C6 1.3420 0.3850 6.8420 C.1 1 UNK 0.0687 9 N1 0.8070 0.4210 7.8440 N.1 1 UNK -0.1962 10 H 4.8929 -3.1193 5.4878 H 1 UNK 0.0829 11 H1 6.8051 -1.7957 6.1711 H 1 UNK 0.0633 12 H2 6.5154 0.5875 6.5792 H 1 UNK 0.0619 13 H3 4.3008 1.5619 6.2856 H 1 UNK 0.0636 14 H4 1.4739 -0.2658 4.8627 H 1 UNK 0.0482 15 H5 2.1254 1.3296 5.1533 H 1 UNK 0.0482 @BOND 1 2 3 ar 2 2 1 ar 3 7 1 1 4 7 8 1 5 3 4 ar 6 1 6 ar 7 4 5 ar 8 6 5 ar 9 8 9 3 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 FDBF04993 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9280 -3.4380 5.4360 O.2 1 UNK -0.2734 2 C 3.4080 -0.2560 5.7290 C.2 1 UNK 0.0200 3 N 3.5930 -1.5460 5.5210 N.am 1 UNK -0.1886 4 C1 4.7810 -2.1090 5.6660 C.2 1 UNK 0.2399 5 C2 5.8800 -1.3530 6.0560 C.3 1 UNK 0.0445 6 C3 5.7170 0.0020 6.2880 C.2 1 UNK -0.0740 7 C4 4.4550 0.5550 6.1200 C.2 1 UNK -0.0494 8 H 2.4691 0.1518 5.5978 H 1 UNK 0.0802 9 H1 6.6172 -1.4525 5.2869 H 1 UNK 0.0402 10 H2 6.1337 -1.7481 7.0175 H 1 UNK 0.0402 11 H3 6.5154 0.5875 6.5792 H 1 UNK 0.0577 12 H4 4.3008 1.5619 6.2856 H 1 UNK 0.0628 @BOND 1 1 4 2 2 3 4 1 3 3 2 2 4 4 5 1 5 2 7 1 6 5 6 1 7 7 6 2 8 2 8 1 9 5 9 1 10 5 10 1 11 6 11 1 12 7 12 1 @MOLECULE FDBF04994 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9280 -3.4380 5.4360 O.2 1 UNK -0.2734 2 C 3.4080 -0.2560 5.7290 C.2 1 UNK 0.0475 3 N 3.5930 -1.5460 5.5210 N.am 1 UNK -0.1841 4 C1 4.7810 -2.1090 5.6660 C.2 1 UNK 0.2401 5 C2 5.8800 -1.3530 6.0560 C.3 1 UNK 0.0445 6 C3 5.7170 0.0020 6.2880 C.2 1 UNK -0.0737 7 C4 4.4550 0.5550 6.1200 C.2 1 UNK -0.0452 8 C5 2.0350 0.3380 5.5450 C.3 1 UNK 0.0748 9 C6 1.3420 0.3850 6.8420 C.1 1 UNK 0.0685 10 N1 0.8070 0.4210 7.8440 N.1 1 UNK -0.1962 11 H 6.6172 -1.4525 5.2869 H 1 UNK 0.0402 12 H1 6.1337 -1.7481 7.0175 H 1 UNK 0.0402 13 H2 6.5154 0.5875 6.5792 H 1 UNK 0.0577 14 H3 4.3008 1.5619 6.2856 H 1 UNK 0.0631 15 H4 1.4739 -0.2658 4.8627 H 1 UNK 0.0480 16 H5 2.1254 1.3296 5.1533 H 1 UNK 0.0480 @BOND 1 1 4 2 2 3 4 1 3 3 2 2 4 8 2 1 5 8 9 1 6 4 5 1 7 2 7 1 8 5 6 1 9 7 6 2 10 9 10 3 11 5 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF04995 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8580 -4.1230 4.9530 C.ar 1 UNK 0.1304 2 C1 3.1200 -4.9420 5.7950 C.ar 1 UNK -0.0193 3 C2 2.0300 -5.6340 5.3030 C.ar 1 UNK -0.0583 4 C3 1.6820 -5.5190 3.9700 C.ar 1 UNK -0.0615 5 C4 2.4190 -4.7080 3.1270 C.ar 1 UNK -0.0583 6 C5 3.5060 -4.0100 3.6160 C.ar 1 UNK -0.0193 7 O 4.9280 -3.4380 5.4360 O.3 1 UNK -0.4380 8 C6 3.4080 -0.2560 5.7290 C.ar 1 UNK 0.0314 9 N 3.5930 -1.5460 5.5210 N.ar 1 UNK -0.2210 10 C7 4.7810 -2.1090 5.6660 C.ar 1 UNK 0.2204 11 C8 5.8800 -1.3530 6.0560 C.ar 1 UNK 0.0004 12 C9 5.7170 0.0020 6.2880 C.ar 1 UNK -0.0553 13 C10 4.4550 0.5550 6.1200 C.ar 1 UNK -0.0434 14 H 3.3849 -5.0343 6.7881 H 1 UNK 0.0654 15 H1 1.4755 -6.2369 5.9308 H 1 UNK 0.0619 16 H2 0.8701 -6.0398 3.6032 H 1 UNK 0.0618 17 H3 2.1570 -4.6241 2.1324 H 1 UNK 0.0619 18 H4 4.0561 -3.4046 2.9868 H 1 UNK 0.0654 19 H5 2.4691 0.1518 5.5978 H 1 UNK 0.0831 20 H6 6.8051 -1.7957 6.1711 H 1 UNK 0.0671 21 H7 6.5154 0.5875 6.5792 H 1 UNK 0.0620 22 H8 4.3008 1.5619 6.2856 H 1 UNK 0.0633 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 1 7 1 6 1 2 ar 7 3 2 ar 8 7 10 1 9 9 10 ar 10 9 8 ar 11 10 11 ar 12 8 13 ar 13 11 12 ar 14 13 12 ar 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 11 20 1 22 12 21 1 23 13 22 1 @MOLECULE FDBF04996 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9530 -1.9740 -3.1250 C.3 1 UNK -0.0587 2 C1 0.8960 -1.9260 -2.0190 C.3 1 UNK -0.0207 3 C2 0.0530 -0.6550 -1.9030 C.3 1 UNK -0.0207 4 C3 1.1310 -0.9550 -0.8600 C.3 1 UNK 0.0098 5 C4 0.2150 -3.2580 -1.6980 C.3 1 UNK -0.0587 6 C5 2.3850 -0.1190 -0.8950 C.2 1 UNK 0.0459 7 O 2.3070 1.0860 -0.9130 O.co2 1 UNK -0.5495 8 O1 3.5880 -0.7150 -0.9070 O.co2 1 UNK -0.5495 9 C6 0.3300 0.4700 -2.9020 C.3 1 UNK -0.0587 10 C7 -1.4080 -0.8130 -1.4750 C.3 1 UNK -0.0587 11 H 1.6626 -2.6902 -3.8650 H 1 UNK 0.0235 12 H1 2.8957 -2.2570 -2.7054 H 1 UNK 0.0235 13 H2 2.0396 -1.0084 -3.5778 H 1 UNK 0.0235 14 H3 1.1503 -1.0397 0.2065 H 1 UNK 0.0371 15 H4 0.1154 -3.8329 -2.5949 H 1 UNK 0.0235 16 H5 -0.7540 -3.0725 -1.2838 H 1 UNK 0.0235 17 H6 0.8073 -3.8001 -0.9908 H 1 UNK 0.0235 18 H7 1.3746 0.4930 -3.1326 H 1 UNK 0.0235 19 H8 0.0384 1.4065 -2.4744 H 1 UNK 0.0235 20 H9 -0.2293 0.2973 -3.7977 H 1 UNK 0.0235 21 H10 -1.4905 -1.6223 -0.7799 H 1 UNK 0.0235 22 H11 -2.0113 -1.0182 -2.3346 H 1 UNK 0.0235 23 H12 -1.7436 0.0910 -1.0113 H 1 UNK 0.0235 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 2 4 1 5 3 4 1 6 3 9 1 7 3 10 1 8 4 6 1 9 6 7 ar 10 6 8 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 5 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 FDBF04997 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4670 -3.4460 -2.8040 C.ar 1 UNK -0.0617 2 C1 1.8470 -4.3380 -3.6680 C.ar 1 UNK -0.0607 3 C2 2.3430 -5.6200 -3.8080 C.ar 1 UNK -0.0470 4 C3 3.4480 -6.0180 -3.0800 C.ar 1 UNK 0.0230 5 C4 4.0640 -5.1330 -2.2140 C.ar 1 UNK -0.0470 6 C5 3.5760 -3.8490 -2.0750 C.ar 1 UNK -0.0607 7 S 4.0740 -7.6560 -3.2560 S.3 1 UNK -0.0564 8 O 5.4320 -7.5240 -2.8590 O.3 1 UNK -0.3358 9 C6 3.1610 -8.5790 -1.9880 C.3 1 UNK 0.0013 10 H 2.1037 -2.4852 -2.7043 H 1 UNK 0.0618 11 H1 1.0164 -4.0440 -4.2053 H 1 UNK 0.0618 12 H2 1.8878 -6.2809 -4.4569 H 1 UNK 0.0629 13 H3 4.8891 -5.4326 -1.6713 H 1 UNK 0.0629 14 H4 4.0364 -3.1891 -1.4287 H 1 UNK 0.0618 15 H5 5.9204 -7.0307 -3.5365 H 1 UNK 0.2266 16 H6 2.1383 -8.6787 -2.2865 H 1 UNK 0.0357 17 H7 3.2114 -8.0524 -1.0579 H 1 UNK 0.0357 18 H8 3.5950 -9.5501 -1.8720 H 1 UNK 0.0357 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 7 4 1 5 7 8 1 6 7 9 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 FDBF04998 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9840 -2.1830 -2.6680 O.3 1 UNK -0.5068 2 C 2.4670 -3.4460 -2.8040 C.ar 1 UNK 0.1169 3 C1 1.8470 -4.3380 -3.6680 C.ar 1 UNK -0.0191 4 C2 2.3430 -5.6200 -3.8080 C.ar 1 UNK -0.0436 5 C3 3.4480 -6.0180 -3.0800 C.ar 1 UNK 0.0233 6 C4 4.0640 -5.1330 -2.2140 C.ar 1 UNK -0.0436 7 C5 3.5760 -3.8490 -2.0750 C.ar 1 UNK -0.0191 8 S 4.0740 -7.6560 -3.2560 S.3 1 UNK -0.0564 9 O1 5.4320 -7.5240 -2.8590 O.3 1 UNK -0.3358 10 C6 3.1610 -8.5790 -1.9880 C.3 1 UNK 0.0013 11 H 1.2347 -1.9123 -3.1612 H 1 UNK 0.2921 12 H1 1.0164 -4.0440 -4.2053 H 1 UNK 0.0654 13 H2 1.8878 -6.2809 -4.4569 H 1 UNK 0.0630 14 H3 4.8891 -5.4326 -1.6713 H 1 UNK 0.0630 15 H4 4.0364 -3.1891 -1.4287 H 1 UNK 0.0654 16 H5 5.9204 -7.0307 -3.5365 H 1 UNK 0.2266 17 H6 2.1383 -8.6787 -2.2865 H 1 UNK 0.0357 18 H7 3.2114 -8.0524 -1.0579 H 1 UNK 0.0357 19 H8 3.5950 -9.5501 -1.8720 H 1 UNK 0.0357 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 8 5 1 5 8 9 1 6 8 10 1 7 5 6 ar 8 2 1 1 9 2 7 ar 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 18 10 18 1 19 10 19 1 @MOLECULE FDBF04999 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9840 -2.1830 -2.6680 O.3 1 UNK -0.4652 2 C 3.2610 -1.9830 -2.2440 C.ar 1 UNK 0.1254 3 C1 4.0110 -3.0520 -1.7750 C.ar 1 UNK -0.0167 4 C2 5.3090 -2.8510 -1.3490 C.ar 1 UNK -0.0470 5 C3 5.8600 -1.5760 -1.3810 C.ar 1 UNK -0.0586 6 C4 5.1070 -0.5060 -1.8460 C.ar 1 UNK -0.0580 7 C5 3.8110 -0.7100 -2.2770 C.ar 1 UNK -0.0196 8 C6 6.1250 -4.0130 -0.8450 C.3 1 UNK -0.0396 9 P 0.8770 -2.0260 -1.5100 P.3 1 UNK 0.1320 10 S 1.4490 -2.9210 0.0210 S.3 1 UNK -0.1131 11 H 3.5986 -3.9975 -1.7445 H 1 UNK 0.0657 12 H1 6.8287 -1.4242 -1.0592 H 1 UNK 0.0620 13 H2 5.5157 0.4413 -1.8695 H 1 UNK 0.0619 14 H3 3.2515 0.0848 -2.6237 H 1 UNK 0.0654 15 H4 5.5400 -4.9076 -0.8940 H 1 UNK 0.0278 16 H5 6.4154 -3.8318 0.1688 H 1 UNK 0.0278 17 H6 6.9992 -4.1248 -1.4518 H 1 UNK 0.0278 18 H7 -0.3179 -2.5665 -1.9395 H 1 UNK 0.1128 19 H8 2.6266 -2.3883 0.4442 H 1 UNK 0.1094 @BOND 1 1 2 1 2 1 9 1 3 7 2 ar 4 7 6 ar 5 2 3 ar 6 6 5 ar 7 3 4 ar 8 9 10 1 9 5 4 ar 10 4 8 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 10 19 1 @MOLECULE FDBF05000 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9840 -2.1830 -2.6680 O.3 1 UNK -0.5068 2 S 7.5140 -1.3170 -0.8320 S.3 1 UNK -0.1283 3 C 7.7490 0.4660 -1.0700 C.3 1 UNK -0.0134 4 C1 3.2610 -1.9830 -2.2440 C.ar 1 UNK 0.1172 5 C2 4.0110 -3.0520 -1.7750 C.ar 1 UNK -0.0162 6 C3 5.3090 -2.8510 -1.3490 C.ar 1 UNK -0.0336 7 C4 5.8600 -1.5760 -1.3810 C.ar 1 UNK 0.0107 8 C5 5.1070 -0.5060 -1.8460 C.ar 1 UNK -0.0446 9 C6 3.8110 -0.7100 -2.2770 C.ar 1 UNK -0.0191 10 C7 6.1250 -4.0130 -0.8450 C.3 1 UNK -0.0386 11 H 1.4771 -1.4614 -2.9848 H 1 UNK 0.2921 12 H1 8.7370 0.7396 -0.7636 H 1 UNK 0.0344 13 H2 7.0324 1.0017 -0.4831 H 1 UNK 0.0344 14 H3 7.6162 0.7084 -2.1037 H 1 UNK 0.0344 15 H4 3.5986 -3.9975 -1.7445 H 1 UNK 0.0657 16 H5 5.5157 0.4413 -1.8695 H 1 UNK 0.0630 17 H6 3.2515 0.0848 -2.6237 H 1 UNK 0.0654 18 H7 5.5400 -4.9076 -0.8940 H 1 UNK 0.0278 19 H8 6.4154 -3.8318 0.1688 H 1 UNK 0.0278 20 H9 6.9992 -4.1248 -1.4518 H 1 UNK 0.0278 @BOND 1 1 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 7 2 1 9 6 10 1 10 3 2 1 11 1 11 1 12 3 12 1 13 3 13 1 14 3 14 1 15 5 15 1 16 8 16 1 17 9 17 1 18 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF05001 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.4000 -5.6310 0.1450 S.3 1 UNK 0.1020 2 O -1.5630 -5.1700 0.8170 O.3 1 UNK -0.3225 3 C -0.8000 -5.9780 -1.5900 C.3 1 UNK 0.4687 4 F 0.3820 -6.1900 -2.3080 F 1 UNK -0.1586 5 F1 -1.6020 -7.1210 -1.6650 F 1 UNK -0.1586 6 F2 -1.4880 -4.8890 -2.1360 F 1 UNK -0.1586 7 H -1.3484 -4.9847 1.7446 H 1 UNK 0.2276 @BOND 1 4 3 1 2 6 3 1 3 5 3 1 4 3 1 1 5 1 2 1 6 2 7 1 @MOLECULE FDBF05002 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9620 -3.0510 -0.4900 C.ar 1 UNK 0.0312 2 N -1.6820 -2.6310 -1.5030 N.ar 1 UNK -0.2547 3 C1 -3.0190 -2.6340 -1.4620 C.ar 1 UNK 0.0715 4 C2 -3.6900 -3.0890 -0.3010 C.ar 1 UNK 0.0041 5 C3 -2.9240 -3.5390 0.7980 C.ar 1 UNK -0.0481 6 C4 -1.5470 -3.5120 0.6840 C.ar 1 UNK -0.0318 7 C5 -5.0910 -3.0850 -0.2610 C.ar 1 UNK -0.0107 8 C6 -5.7960 -2.6420 -1.3450 C.ar 1 UNK 0.1204 9 C7 -5.1350 -2.1920 -2.4920 C.ar 1 UNK -0.0070 10 C8 -3.7760 -2.1850 -2.5590 C.ar 1 UNK -0.0294 11 C9 -0.6830 -3.9810 1.8260 C.3 1 UNK -0.0383 12 C10 -5.9390 -1.7090 -3.6710 C.3 1 UNK -0.0362 13 O -7.1550 -2.6380 -1.3070 O.3 1 UNK -0.5065 14 H 0.0671 -3.0389 -0.5666 H 1 UNK 0.0832 15 H1 -3.3793 -3.8777 1.6600 H 1 UNK 0.0627 16 H2 -5.5873 -3.4145 0.5817 H 1 UNK 0.0661 17 H3 -3.3019 -1.8511 -3.4127 H 1 UNK 0.0643 18 H4 0.3479 -3.8866 1.5554 H 1 UNK 0.0278 19 H5 -0.9027 -5.0057 2.0420 H 1 UNK 0.0278 20 H6 -0.8807 -3.3837 2.6915 H 1 UNK 0.0278 21 H7 -5.2763 -1.4047 -4.4540 H 1 UNK 0.0279 22 H8 -6.5447 -0.8786 -3.3735 H 1 UNK 0.0279 23 H9 -6.5670 -2.5006 -4.0228 H 1 UNK 0.0279 24 H10 -7.6435 -2.3354 -2.0471 H 1 UNK 0.2921 @BOND 1 12 9 1 2 10 9 ar 3 10 3 ar 4 9 8 ar 5 2 3 ar 6 2 1 ar 7 3 4 ar 8 8 13 1 9 8 7 ar 10 1 6 ar 11 4 7 ar 12 4 5 ar 13 6 5 ar 14 6 11 1 15 1 14 1 16 5 15 1 17 7 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 24 12 23 1 25 13 24 1 @MOLECULE FDBF05003 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -9.9300 -5.3910 3.5910 C.3 1 UNK 0.5218 2 F -8.7610 -6.1580 3.5370 F 1 UNK -0.1442 3 F1 -10.5440 -5.5640 4.8360 F 1 UNK -0.1442 4 F2 -10.8050 -5.8030 2.5790 F 1 UNK -0.1442 5 O -9.6040 -4.0120 3.4070 O.3 1 UNK -0.3078 6 H -9.1783 -3.8928 2.5436 H 1 UNK 0.2186 @BOND 1 4 1 1 2 5 1 1 3 2 1 1 4 1 3 1 5 5 6 1 @MOLECULE FDBF05004 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.7620 -2.9780 -0.1400 C.ar 1 UNK -0.0615 2 C1 -8.1110 -4.2990 0.1010 C.ar 1 UNK -0.0583 3 C2 -8.7220 -4.6460 1.2910 C.ar 1 UNK -0.0196 4 C3 -8.9980 -3.6720 2.2390 C.ar 1 UNK 0.1300 5 C4 -8.6540 -2.3500 1.9950 C.ar 1 UNK -0.0196 6 C5 -8.0370 -2.0040 0.8090 C.ar 1 UNK -0.0583 7 C6 -9.9300 -5.3910 3.5910 C.3 1 UNK 0.5752 8 F -8.7610 -6.1580 3.5370 F 1 UNK -0.1328 9 F1 -10.5440 -5.5640 4.8360 F 1 UNK -0.1328 10 F2 -10.8050 -5.8030 2.5790 F 1 UNK -0.1328 11 O -9.6040 -4.0120 3.4070 O.3 1 UNK -0.4057 12 H -7.2980 -2.7200 -1.0249 H 1 UNK 0.0618 13 H1 -7.9144 -5.0224 -0.6083 H 1 UNK 0.0619 14 H2 -8.9730 -5.6301 1.4743 H 1 UNK 0.0654 15 H3 -8.8594 -1.6250 2.7002 H 1 UNK 0.0654 16 H4 -7.7804 -1.0208 0.6286 H 1 UNK 0.0619 @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 7 1 9 11 7 1 10 8 7 1 11 7 9 1 12 1 12 1 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 @MOLECULE FDBF05005 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.7620 -2.9780 -0.1400 C.ar 1 UNK 0.1171 2 C1 -8.1110 -4.2990 0.1010 C.ar 1 UNK -0.0167 3 C2 -8.7220 -4.6460 1.2910 C.ar 1 UNK -0.0162 4 C3 -8.9980 -3.6720 2.2390 C.ar 1 UNK 0.1302 5 C4 -8.6540 -2.3500 1.9950 C.ar 1 UNK -0.0162 6 C5 -8.0370 -2.0040 0.8090 C.ar 1 UNK -0.0167 7 O -7.1550 -2.6380 -1.3070 O.3 1 UNK -0.5068 8 C6 -9.9300 -5.3910 3.5910 C.3 1 UNK 0.5752 9 F -8.7610 -6.1580 3.5370 F 1 UNK -0.1328 10 F1 -10.5440 -5.5640 4.8360 F 1 UNK -0.1328 11 F2 -10.8050 -5.8030 2.5790 F 1 UNK -0.1328 12 O1 -9.6040 -4.0120 3.4070 O.3 1 UNK -0.4057 13 H -7.9144 -5.0224 -0.6083 H 1 UNK 0.0655 14 H1 -8.9730 -5.6301 1.4743 H 1 UNK 0.0655 15 H2 -8.8594 -1.6250 2.7002 H 1 UNK 0.0655 16 H3 -7.7804 -1.0208 0.6286 H 1 UNK 0.0655 17 H4 -6.9694 -3.2961 -1.9477 H 1 UNK 0.2921 @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 8 1 10 12 8 1 11 9 8 1 12 8 10 1 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF05006 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5230 -3.9850 1.9320 O.co2 1 UNK -0.5151 2 C -3.7780 -3.0720 2.8880 C.2 1 UNK 0.2327 3 O1 -3.4730 -1.9090 2.7140 O.co2 1 UNK -0.5151 4 O2 -4.3700 -3.4470 4.0360 O.3 1 UNK -0.4808 5 C1 -4.6130 -2.4100 5.0220 C.3 1 UNK 0.0801 6 H -5.0850 -2.8385 5.8814 H 1 UNK 0.0660 7 H1 -5.2504 -1.6604 4.6016 H 1 UNK 0.0660 8 H2 -3.6827 -1.9666 5.3100 H 1 UNK 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 5 8 1 @MOLECULE FDBF05007 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1590 -0.5650 0.0300 C.3 1 UNK 0.4182 2 F -2.1670 0.4040 0.0790 F 1 UNK -0.1659 3 F1 -1.3550 -1.3860 -1.0860 F 1 UNK -0.1659 4 F2 -1.2020 -1.3410 1.1930 F 1 UNK -0.1659 5 C1 0.2820 1.4920 -0.1070 C.ar 1 UNK -0.0312 6 C2 0.1830 0.1120 -0.0730 C.ar 1 UNK 0.0698 7 C3 1.3620 -0.6390 -0.1370 C.ar 1 UNK 0.0661 8 C4 2.5830 0.0290 -0.2320 C.ar 1 UNK 0.0402 9 N 2.6260 1.3450 -0.2610 N.ar 1 UNK -0.2625 10 C5 1.5310 2.0790 -0.2020 C.ar 1 UNK 0.0281 11 C6 1.3150 -2.1180 -0.1060 C.2 1 UNK 0.2435 12 N1 0.1710 -2.7300 -0.0180 N.am 1 UNK -0.3253 13 O 2.4610 -2.8330 -0.1680 O.2 1 UNK -0.2704 14 H -0.5670 2.0770 -0.0620 H 1 UNK 0.0638 15 H1 3.4601 -0.5127 -0.2800 H 1 UNK 0.0837 16 H2 1.6077 3.1078 -0.2271 H 1 UNK 0.0829 17 H3 0.1393 -3.7138 0.0026 H 1 UNK 0.1453 18 H4 -0.6634 -2.2096 0.0280 H 1 UNK 0.1453 @BOND 1 3 1 1 2 9 8 ar 3 9 10 ar 4 8 7 ar 5 10 5 ar 6 13 11 2 7 7 11 1 8 7 6 ar 9 5 6 ar 10 11 12 am 11 6 1 1 12 1 2 1 13 1 4 1 14 5 14 1 15 8 15 1 16 10 16 1 17 12 17 1 18 12 18 1 @MOLECULE FDBF05008 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2820 1.4920 -0.1070 C.ar 1 UNK -0.0429 2 C1 0.1830 0.1120 -0.0730 C.ar 1 UNK -0.0467 3 C2 1.3620 -0.6390 -0.1370 C.ar 1 UNK 0.0545 4 C3 2.5830 0.0290 -0.2320 C.ar 1 UNK 0.0396 5 N 2.6260 1.3450 -0.2610 N.ar 1 UNK -0.2625 6 C4 1.5310 2.0790 -0.2020 C.ar 1 UNK 0.0276 7 C5 1.3150 -2.1180 -0.1060 C.2 1 UNK 0.2430 8 N1 0.1710 -2.7300 -0.0180 N.am 1 UNK -0.3253 9 O 2.4610 -2.8330 -0.1680 O.2 1 UNK -0.2704 10 H -0.5670 2.0770 -0.0620 H 1 UNK 0.0633 11 H1 -0.7365 -0.3512 -0.0023 H 1 UNK 0.0626 12 H2 3.4601 -0.5127 -0.2800 H 1 UNK 0.0837 13 H3 1.6077 3.1078 -0.2271 H 1 UNK 0.0829 14 H4 -0.6635 -2.2096 0.0272 H 1 UNK 0.1453 15 H5 0.1394 -3.7138 0.0035 H 1 UNK 0.1453 @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 7 8 am 9 7 9 2 10 1 10 1 11 2 11 1 12 4 12 1 13 6 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF05009 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7540 -3.0070 5.7670 C.3 1 UNK 0.0178 2 C1 -3.8540 -3.9440 4.9590 C.3 1 UNK -0.0469 3 C2 -4.3690 -3.0790 7.2460 C.3 1 UNK -0.0469 4 C3 -2.9070 0.7490 3.7610 C.ar 1 UNK -0.0486 5 C4 -3.3140 0.3990 5.0610 C.ar 1 UNK 0.0498 6 C5 -3.5790 1.4010 5.9920 C.ar 1 UNK 0.0255 7 C6 -3.4520 2.7300 5.6320 C.ar 1 UNK -0.0479 8 C7 -3.0570 3.0740 4.3510 C.ar 1 UNK -0.0607 9 C8 -2.7840 2.0940 3.4170 C.ar 1 UNK -0.0610 10 I -4.1790 0.8950 7.9350 I 1 UNK -0.0430 11 C9 -3.4490 -1.0240 5.4420 C.2 1 UNK 0.2453 12 N -4.5870 -1.6340 5.2850 N.am 1 UNK -0.3090 13 O -2.3890 -1.6910 5.9520 O.2 1 UNK -0.2702 14 H -5.7751 -3.3045 5.6498 H 1 UNK 0.0493 15 H1 -2.8329 -3.6466 5.0761 H 1 UNK 0.0247 16 H2 -4.1238 -3.8937 3.9248 H 1 UNK 0.0247 17 H3 -3.9760 -4.9471 5.3110 H 1 UNK 0.0247 18 H4 -3.3479 -2.7816 7.3636 H 1 UNK 0.0247 19 H5 -4.4911 -4.0821 7.5979 H 1 UNK 0.0247 20 H6 -4.9987 -2.4237 7.8108 H 1 UNK 0.0247 21 H7 -2.7007 0.0144 3.0661 H 1 UNK 0.0625 22 H8 -3.6530 3.4699 6.3228 H 1 UNK 0.0628 23 H9 -2.9659 4.0688 4.0921 H 1 UNK 0.0618 24 H10 -2.4888 2.3577 2.4639 H 1 UNK 0.0618 25 H11 -5.3359 -1.1730 4.8423 H 1 UNK 0.1493 @BOND 1 9 4 ar 2 9 8 ar 3 4 5 ar 4 8 7 ar 5 2 1 1 6 5 11 1 7 5 6 ar 8 12 11 am 9 12 1 1 10 11 13 2 11 7 6 ar 12 1 3 1 13 6 10 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 4 21 1 22 7 22 1 23 8 23 1 24 9 24 1 25 12 25 1 @MOLECULE FDBF05010 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 S -6.6280 -3.4890 3.8330 S.O2 1 UNK -0.0366 2 O -6.5580 -2.1700 3.3090 O.2 1 UNK -0.1749 3 O1 -5.8650 -4.5200 3.2220 O.2 1 UNK -0.1749 4 C -8.3670 -4.0040 3.8730 C.3 1 UNK 0.0541 5 C1 -6.2140 -3.4320 5.5990 C.3 1 UNK 0.0541 6 H -8.7404 -4.0773 2.8729 H 1 UNK 0.0463 7 H1 -8.9404 -3.2819 4.4158 H 1 UNK 0.0463 8 H2 -8.4459 -4.9566 4.3539 H 1 UNK 0.0463 9 H3 -5.1928 -3.1348 5.7165 H 1 UNK 0.0463 10 H4 -6.3553 -4.4012 6.0299 H 1 UNK 0.0463 11 H5 -6.8498 -2.7264 6.0918 H 1 UNK 0.0463 @BOND 1 3 1 2 2 2 1 2 3 1 4 1 4 1 5 1 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 FDBF05011 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 S -6.6280 -3.4890 3.8330 S.O2 1 UNK -0.0336 2 O -6.5580 -2.1700 3.3090 O.2 1 UNK -0.1746 3 O1 -5.8650 -4.5200 3.2220 O.2 1 UNK -0.1746 4 C -8.3670 -4.0040 3.8730 C.3 1 UNK 0.0545 5 C1 -6.2140 -3.4320 5.5990 C.3 1 UNK 0.0678 6 C2 -4.7540 -3.0070 5.7670 C.3 1 UNK -0.0273 7 C3 -3.8540 -3.9440 4.9590 C.3 1 UNK -0.0612 8 C4 -4.3690 -3.0790 7.2460 C.3 1 UNK -0.0612 9 H -8.7404 -4.0773 2.8729 H 1 UNK 0.0464 10 H1 -8.9404 -3.2819 4.4158 H 1 UNK 0.0464 11 H2 -8.4459 -4.9566 4.3539 H 1 UNK 0.0464 12 H3 -6.3552 -4.4012 6.0299 H 1 UNK 0.0502 13 H4 -6.8498 -2.7265 6.0918 H 1 UNK 0.0502 14 H5 -4.6315 -2.0039 5.4152 H 1 UNK 0.0311 15 H6 -3.9763 -4.9471 5.3107 H 1 UNK 0.0233 16 H7 -2.8328 -3.6469 5.0765 H 1 UNK 0.0233 17 H8 -4.1234 -3.8933 3.9247 H 1 UNK 0.0233 18 H9 -4.4914 -4.0820 7.5980 H 1 UNK 0.0233 19 H10 -4.9985 -2.4235 7.8107 H 1 UNK 0.0233 20 H11 -3.3478 -2.7819 7.3636 H 1 UNK 0.0233 @BOND 1 3 1 2 2 2 1 2 3 1 4 1 4 1 5 1 5 7 6 1 6 5 6 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 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBF05012 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9070 0.7490 3.7610 C.ar 1 UNK -0.0486 2 C1 -3.3140 0.3990 5.0610 C.ar 1 UNK 0.0496 3 C2 -3.5790 1.4010 5.9920 C.ar 1 UNK 0.0255 4 C3 -3.4520 2.7300 5.6320 C.ar 1 UNK -0.0479 5 C4 -3.0570 3.0740 4.3510 C.ar 1 UNK -0.0607 6 C5 -2.7840 2.0940 3.4170 C.ar 1 UNK -0.0610 7 I -4.1790 0.8950 7.9350 I 1 UNK -0.0430 8 C6 -3.4490 -1.0240 5.4420 C.2 1 UNK 0.2425 9 N -4.5870 -1.6340 5.2850 N.am 1 UNK -0.3253 10 O -2.3890 -1.6910 5.9520 O.2 1 UNK -0.2704 11 H -2.7007 0.0144 3.0661 H 1 UNK 0.0625 12 H1 -3.6530 3.4699 6.3228 H 1 UNK 0.0628 13 H2 -2.9659 4.0688 4.0921 H 1 UNK 0.0618 14 H3 -2.4888 2.3577 2.4639 H 1 UNK 0.0618 15 H4 -5.3587 -1.1484 4.9137 H 1 UNK 0.1453 16 H5 -4.6767 -2.5813 5.5375 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 3 7 1 7 4 5 ar 8 5 6 ar 9 8 9 am 10 8 10 2 11 1 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF05013 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4140 1.8040 -0.1480 C.ar 1 UNK -0.0391 2 C1 -0.3120 0.4370 -0.4100 C.ar 1 UNK 0.0348 3 C2 0.9200 -0.1070 -0.7780 C.ar 1 UNK -0.0391 4 C3 2.0280 0.7080 -0.8790 C.ar 1 UNK -0.0416 5 C4 1.9200 2.0630 -0.6170 C.ar 1 UNK 0.0411 6 C5 0.7010 2.6090 -0.2530 C.ar 1 UNK -0.0416 7 Cl 3.3190 3.0830 -0.7470 Cl 1 UNK -0.0835 8 N -1.4170 -0.3680 -0.3070 N.am 1 UNK -0.2696 9 C6 -2.2170 -0.2530 0.7230 C.2 1 UNK 0.3013 10 O -1.9540 0.6580 1.6840 O.2 1 UNK -0.2527 11 N1 -3.3230 -1.0590 0.8260 N.am 1 UNK -0.3131 12 H -1.3222 2.2118 0.1238 H 1 UNK 0.0636 13 H1 1.0014 -1.1169 -0.9740 H 1 UNK 0.0636 14 H2 2.9393 0.3069 -1.1504 H 1 UNK 0.0633 15 H3 0.6265 3.6200 -0.0599 H 1 UNK 0.0633 16 H4 -1.6089 -1.0325 -1.0076 H 1 UNK 0.1564 17 H5 -3.5149 -1.7234 0.1253 H 1 UNK 0.1465 18 H6 -3.9245 -0.9728 1.6006 H 1 UNK 0.1465 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 7 5 1 5 5 6 ar 6 2 8 1 7 2 1 ar 8 8 9 am 9 6 1 ar 10 9 11 am 11 9 10 2 12 1 12 1 13 3 13 1 14 4 14 1 15 6 15 1 16 8 16 1 17 11 17 1 18 11 18 1 @MOLECULE FDBF05014 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5330 -2.0820 -0.1060 C.ar 1 UNK 0.0246 2 C1 -4.8250 -2.4330 -0.4730 C.ar 1 UNK -0.0397 3 C2 -5.0290 -3.4390 -1.3980 C.ar 1 UNK -0.0417 4 C3 -3.9470 -4.1040 -1.9490 C.ar 1 UNK 0.0411 5 C4 -2.6590 -3.7590 -1.5800 C.ar 1 UNK -0.0417 6 C5 -2.4490 -2.7500 -0.6600 C.ar 1 UNK -0.0397 7 Cl -4.2070 -5.3720 -3.1050 Cl 1 UNK -0.0835 8 N -3.3230 -1.0590 0.8260 N.pl3 1 UNK -0.3580 9 H -5.6319 -1.9433 -0.0556 H 1 UNK 0.0636 10 H1 -5.9887 -3.6948 -1.6783 H 1 UNK 0.0633 11 H2 -1.8541 -4.2560 -1.9925 H 1 UNK 0.0633 12 H3 -1.4881 -2.4931 -0.3849 H 1 UNK 0.0636 13 H4 -2.4066 -0.8104 1.0860 H 1 UNK 0.1423 14 H5 -4.0917 -0.5880 1.2216 H 1 UNK 0.1423 @BOND 1 7 4 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 1 8 1 9 2 9 1 10 3 10 1 11 5 11 1 12 6 12 1 13 8 13 1 14 8 14 1 @MOLECULE FDBF05015 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3590 0.1220 -1.2750 C.3 1 UNK 0.4188 2 F 3.2190 -1.2540 -1.4860 F 1 UNK -0.1658 3 F1 3.8040 0.7310 -2.4540 F 1 UNK -0.1658 4 F2 4.2890 0.3450 -0.2550 F 1 UNK -0.1658 5 C1 -0.4140 1.8040 -0.1480 C.ar 1 UNK -0.0390 6 C2 -0.3120 0.4370 -0.4100 C.ar 1 UNK 0.0354 7 C3 0.9200 -0.1070 -0.7780 C.ar 1 UNK -0.0274 8 C4 2.0280 0.7080 -0.8790 C.ar 1 UNK 0.0748 9 C5 1.9200 2.0630 -0.6170 C.ar 1 UNK 0.0527 10 C6 0.7010 2.6090 -0.2530 C.ar 1 UNK -0.0411 11 Cl 3.3190 3.0830 -0.7470 Cl 1 UNK -0.0830 12 N -1.4170 -0.3680 -0.3070 N.am 1 UNK -0.2696 13 C7 -2.2170 -0.2530 0.7230 C.2 1 UNK 0.3013 14 O -1.9540 0.6580 1.6840 O.2 1 UNK -0.2527 15 N1 -3.3230 -1.0590 0.8260 N.am 1 UNK -0.3131 16 H -1.3222 2.2118 0.1238 H 1 UNK 0.0636 17 H1 1.0014 -1.1169 -0.9740 H 1 UNK 0.0642 18 H2 0.6265 3.6200 -0.0599 H 1 UNK 0.0633 19 H3 -1.6089 -1.0325 -1.0076 H 1 UNK 0.1564 20 H4 -3.5149 -1.7234 0.1253 H 1 UNK 0.1465 21 H5 -3.9245 -0.9728 1.6006 H 1 UNK 0.1465 @BOND 1 3 1 1 2 2 1 1 3 1 8 1 4 1 4 1 5 8 7 ar 6 8 9 ar 7 7 6 ar 8 11 9 1 9 9 10 ar 10 6 12 1 11 6 5 ar 12 12 13 am 13 10 5 ar 14 13 15 am 15 13 14 2 16 5 16 1 17 7 17 1 18 10 18 1 19 12 19 1 20 15 20 1 21 15 21 1 @MOLECULE FDBF05016 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5330 -2.0820 -0.1060 C.ar 1 UNK 0.0252 2 C1 -4.8250 -2.4330 -0.4730 C.ar 1 UNK -0.0280 3 C2 -5.0290 -3.4390 -1.3980 C.ar 1 UNK 0.0748 4 C3 -3.9470 -4.1040 -1.9490 C.ar 1 UNK 0.0527 5 C4 -2.6590 -3.7590 -1.5800 C.ar 1 UNK -0.0411 6 C5 -2.4490 -2.7500 -0.6600 C.ar 1 UNK -0.0396 7 Cl -4.2070 -5.3720 -3.1050 Cl 1 UNK -0.0830 8 C6 -6.4300 -3.8160 -1.8030 C.3 1 UNK 0.4188 9 F -7.3470 -3.0110 -1.1180 F 1 UNK -0.1658 10 F1 -6.5840 -3.6290 -3.1810 F 1 UNK -0.1658 11 F2 -6.6620 -5.1590 -1.4860 F 1 UNK -0.1658 12 N -3.3230 -1.0590 0.8260 N.pl3 1 UNK -0.3579 13 H -5.6319 -1.9433 -0.0556 H 1 UNK 0.0642 14 H1 -1.8541 -4.2560 -1.9925 H 1 UNK 0.0633 15 H2 -1.4881 -2.4931 -0.3849 H 1 UNK 0.0636 16 H3 -2.4066 -0.8104 1.0860 H 1 UNK 0.1423 17 H4 -4.0917 -0.5880 1.2216 H 1 UNK 0.1423 @BOND 1 10 8 1 2 7 4 1 3 4 5 ar 4 4 3 ar 5 8 11 1 6 8 3 1 7 8 9 1 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 5 14 1 15 6 15 1 16 12 16 1 17 12 17 1 @MOLECULE FDBF05017 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6030 1.2675 -0.0060 C.ar 1 UNK -0.0391 2 C1 -1.3366 0.0782 -0.0468 C.ar 1 UNK 0.0332 3 C2 -0.6529 -1.1445 -0.0615 C.ar 1 UNK -0.0391 4 C3 0.7446 -1.1793 -0.0342 C.ar 1 UNK -0.0416 5 C4 1.4640 0.0111 0.0078 C.ar 1 UNK 0.0411 6 C5 0.7963 1.2330 0.0214 C.ar 1 UNK -0.0416 7 Cl 3.1827 -0.0263 0.0435 Cl 1 UNK -0.0835 8 N -2.7391 0.0306 -0.0735 N.am 1 UNK -0.2881 9 C6 -3.6171 1.0741 -0.0648 C.2 1 UNK 0.2041 10 O -4.8318 0.9114 -0.0900 O.2 1 UNK -0.2792 11 H -1.0806 2.2413 0.0061 H 1 UNK 0.0636 12 H1 -1.1967 -2.0858 -0.0939 H 1 UNK 0.0636 13 H2 1.2613 -2.1354 -0.0453 H 1 UNK 0.0633 14 H3 1.3565 2.1641 0.0538 H 1 UNK 0.0633 15 H4 -3.1920 -0.8754 -0.1015 H 1 UNK 0.1545 16 H5 -3.1686 2.0755 -0.0337 H 1 UNK 0.1255 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 2 8 1 9 8 9 am 10 9 10 2 11 1 11 1 12 3 12 1 13 4 13 1 14 6 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF05018 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.3740 -5.4310 2.4190 C.3 1 UNK 0.1072 2 O 11.5560 -4.6360 2.3050 O.2 1 UNK -0.3975 3 N 12.7510 -5.3900 2.2150 N.2 1 UNK -0.1013 4 C1 13.8900 -4.7870 2.1080 C.2 1 UNK 0.0301 5 H 9.5186 -4.7913 2.4818 H 1 UNK 0.0687 6 H1 10.4336 -6.0344 3.3006 H 1 UNK 0.0687 7 H2 10.2847 -6.0626 1.5599 H 1 UNK 0.0687 8 H3 14.7608 -5.3369 2.0424 H 1 UNK 0.0777 9 H4 13.9281 -3.7559 2.0882 H 1 UNK 0.0777 @BOND 1 4 3 2 2 3 2 1 3 2 1 1 4 1 5 1 5 1 6 1 6 1 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF05019 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.9390 -3.2850 1.9970 C.3 1 UNK -0.0024 2 C1 14.6120 -2.5140 3.1350 C.3 1 UNK -0.0447 3 C2 13.0900 -2.4760 2.9800 C.3 1 UNK -0.0447 4 O 11.5560 -4.6360 2.3050 O.2 1 UNK -0.4095 5 N 12.7510 -5.3900 2.2150 N.2 1 UNK -0.0997 6 C3 13.8900 -4.7870 2.1080 C.2 1 UNK 0.0469 7 H 14.0466 -3.3110 0.9327 H 1 UNK 0.0359 8 H1 15.1936 -1.6421 2.9198 H 1 UNK 0.0272 9 H2 15.2859 -2.7682 3.9263 H 1 UNK 0.0272 10 H3 12.4673 -2.9797 3.6895 H 1 UNK 0.0272 11 H4 12.3580 -1.7010 2.8877 H 1 UNK 0.0272 12 H5 10.7309 -5.0732 2.3825 H 1 UNK 0.3278 13 H6 14.7650 -5.3342 2.0986 H 1 UNK 0.0818 @BOND 1 1 6 1 2 1 3 1 3 1 2 1 4 6 5 2 5 5 4 1 6 3 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 6 13 1 @MOLECULE FDBF05020 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.5560 -4.6360 2.3050 O.2 1 UNK -0.4092 2 N 12.7510 -5.3900 2.2150 N.2 1 UNK -0.0950 3 C 13.8900 -4.7870 2.1080 C.2 1 UNK 0.0734 4 C1 15.1410 -5.5700 2.0940 C.ar 1 UNK -0.0037 5 C2 15.0980 -6.9620 2.1970 C.ar 1 UNK -0.0517 6 C3 16.2700 -7.6880 2.1770 C.ar 1 UNK -0.0428 7 C4 17.4890 -7.0390 2.0680 C.ar 1 UNK 0.0410 8 C5 17.5380 -5.6580 1.9720 C.ar 1 UNK -0.0428 9 C6 16.3730 -4.9210 1.9840 C.ar 1 UNK -0.0517 10 Cl 18.9600 -7.9600 2.0510 Cl 1 UNK -0.0835 11 H 10.7309 -5.0732 2.3825 H 1 UNK 0.3278 12 H1 13.9242 -3.7583 2.0324 H 1 UNK 0.0869 13 H2 14.1912 -7.4461 2.2879 H 1 UNK 0.0624 14 H3 16.2390 -8.7174 2.2434 H 1 UNK 0.0632 15 H4 18.4489 -5.1796 1.8913 H 1 UNK 0.0632 16 H5 16.4110 -3.8922 1.9119 H 1 UNK 0.0624 @BOND 1 8 9 ar 2 8 7 ar 3 9 4 ar 4 10 7 1 5 7 6 ar 6 4 3 1 7 4 5 ar 8 3 2 2 9 6 5 ar 10 2 1 1 11 1 11 1 12 3 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF05021 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3840 0.6080 3.0350 C.2 1 UNK 0.2570 2 N 4.6420 -0.3820 3.8680 N.am 1 UNK -0.2357 3 C1 5.7620 -1.1090 3.7200 C.2 1 UNK 0.3104 4 O 6.7080 -0.9270 4.4640 O.2 1 UNK -0.2521 5 N1 5.8380 -2.0410 2.7490 N.am 1 UNK -0.2691 6 O1 5.2950 0.9640 2.1070 O.2 1 UNK -0.2695 7 C2 0.6830 2.6750 3.2740 C.ar 1 UNK -0.0563 8 C3 0.7970 1.5630 2.4600 C.ar 1 UNK -0.0255 9 C4 1.9980 0.8830 2.3760 C.ar 1 UNK 0.1383 10 C5 3.1010 1.3250 3.1180 C.ar 1 UNK 0.1073 11 C6 2.9750 2.4530 3.9390 C.ar 1 UNK 0.1383 12 C7 1.7670 3.1190 4.0110 C.ar 1 UNK -0.0255 13 F 4.0320 2.8880 4.6590 F 1 UNK -0.2046 14 F1 2.1070 -0.2030 1.5800 F 1 UNK -0.2046 15 C8 6.9560 -2.8770 2.6680 C.ar 1 UNK 0.0348 16 C9 7.6180 -3.2680 3.8240 C.ar 1 UNK -0.0404 17 C10 8.7190 -4.0980 3.7410 C.ar 1 UNK -0.0600 18 C11 9.1690 -4.5300 2.5070 C.ar 1 UNK -0.0616 19 C12 8.5150 -4.1370 1.3530 C.ar 1 UNK -0.0600 20 C13 7.4100 -3.3120 1.4300 C.ar 1 UNK -0.0404 21 H 4.0141 -0.5879 4.5977 H 1 UNK 0.1594 22 H1 5.1063 -2.1331 2.0968 H 1 UNK 0.1564 23 H2 -0.2166 3.1773 3.3323 H 1 UNK 0.0619 24 H3 -0.0166 1.2397 1.9136 H 1 UNK 0.0646 25 H4 1.6726 3.9498 4.6159 H 1 UNK 0.0646 26 H5 7.2878 -2.9388 4.7446 H 1 UNK 0.0636 27 H6 9.2061 -4.3959 4.6007 H 1 UNK 0.0618 28 H7 9.9942 -5.1467 2.4467 H 1 UNK 0.0618 29 H8 8.8533 -4.4607 0.4333 H 1 UNK 0.0618 30 H9 6.9225 -3.0193 0.5688 H 1 UNK 0.0636 @BOND 1 19 20 ar 2 19 18 ar 3 20 15 ar 4 14 9 1 5 6 1 2 6 9 8 ar 7 9 10 ar 8 8 7 ar 9 18 17 ar 10 15 5 1 11 15 16 ar 12 5 3 am 13 1 10 1 14 1 2 am 15 10 11 ar 16 7 12 ar 17 3 2 am 18 3 4 2 19 17 16 ar 20 11 12 ar 21 11 13 1 22 2 21 1 23 5 22 1 24 7 23 1 25 8 24 1 26 12 25 1 27 16 26 1 28 17 27 1 29 18 28 1 30 19 29 1 31 20 30 1 @MOLECULE FDBF05022 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.3740 -5.4310 2.4190 C.3 1 UNK 0.1072 2 C1 13.9390 -3.2850 1.9970 C.3 1 UNK -0.0024 3 C2 14.6120 -2.5140 3.1350 C.3 1 UNK -0.0447 4 C3 13.0900 -2.4760 2.9800 C.3 1 UNK -0.0447 5 O 11.5560 -4.6360 2.3050 O.2 1 UNK -0.3973 6 N 12.7510 -5.3900 2.2150 N.2 1 UNK -0.0975 7 C4 13.8900 -4.7870 2.1080 C.2 1 UNK 0.0470 8 H 9.5186 -4.7913 2.4818 H 1 UNK 0.0687 9 H1 10.4336 -6.0344 3.3006 H 1 UNK 0.0687 10 H2 10.2847 -6.0626 1.5599 H 1 UNK 0.0687 11 H3 14.0466 -3.3110 0.9327 H 1 UNK 0.0359 12 H4 15.1936 -1.6421 2.9198 H 1 UNK 0.0272 13 H5 15.2859 -2.7682 3.9263 H 1 UNK 0.0272 14 H6 12.4673 -2.9797 3.6895 H 1 UNK 0.0272 15 H7 12.3580 -1.7010 2.8877 H 1 UNK 0.0272 16 H8 14.7650 -5.3342 2.0986 H 1 UNK 0.0818 @BOND 1 2 7 1 2 2 4 1 3 2 3 1 4 7 6 2 5 6 5 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 3 12 1 13 3 13 1 14 4 14 1 15 4 15 1 16 7 16 1 @MOLECULE FDBF05023 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.3740 -5.4310 2.4190 C.3 1 UNK 0.1072 2 O 11.5560 -4.6360 2.3050 O.2 1 UNK -0.3971 3 N 12.7510 -5.3900 2.2150 N.2 1 UNK -0.0928 4 C1 13.8900 -4.7870 2.1080 C.2 1 UNK 0.0736 5 C2 15.1410 -5.5700 2.0940 C.ar 1 UNK -0.0037 6 C3 15.0980 -6.9620 2.1970 C.ar 1 UNK -0.0517 7 C4 16.2700 -7.6880 2.1770 C.ar 1 UNK -0.0428 8 C5 17.4890 -7.0390 2.0680 C.ar 1 UNK 0.0410 9 C6 17.5380 -5.6580 1.9720 C.ar 1 UNK -0.0428 10 C7 16.3730 -4.9210 1.9840 C.ar 1 UNK -0.0517 11 Cl 18.9600 -7.9600 2.0510 Cl 1 UNK -0.0835 12 H 9.5186 -4.7913 2.4818 H 1 UNK 0.0687 13 H1 10.4336 -6.0344 3.3006 H 1 UNK 0.0687 14 H2 10.2847 -6.0626 1.5599 H 1 UNK 0.0687 15 H3 13.9242 -3.7583 2.0324 H 1 UNK 0.0869 16 H4 14.1912 -7.4461 2.2879 H 1 UNK 0.0624 17 H5 16.2390 -8.7174 2.2434 H 1 UNK 0.0632 18 H6 18.4489 -5.1796 1.8913 H 1 UNK 0.0632 19 H7 16.4110 -3.8922 1.9119 H 1 UNK 0.0624 @BOND 1 9 10 ar 2 9 8 ar 3 10 5 ar 4 11 8 1 5 8 7 ar 6 5 4 1 7 5 6 ar 8 4 3 2 9 7 6 ar 10 3 2 1 11 2 1 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 10 19 1 @MOLECULE FDBF05024 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.3740 -5.4310 2.4190 C.3 1 UNK 0.1429 2 C1 6.9560 -2.8770 2.6680 C.ar 1 UNK -0.0617 3 C2 7.6180 -3.2680 3.8240 C.ar 1 UNK -0.0614 4 C3 8.7190 -4.0980 3.7410 C.ar 1 UNK -0.0553 5 C4 9.1690 -4.5300 2.5070 C.ar 1 UNK -0.0078 6 C5 8.5150 -4.1370 1.3530 C.ar 1 UNK -0.0553 7 C6 7.4100 -3.3120 1.4300 C.ar 1 UNK -0.0614 8 O 11.5560 -4.6360 2.3050 O.2 1 UNK -0.3895 9 N 12.7510 -5.3900 2.2150 N.2 1 UNK -0.1006 10 C7 13.8900 -4.7870 2.1080 C.2 1 UNK 0.0301 11 H 10.4335 -6.0341 3.3008 H 1 UNK 0.0775 12 H1 10.2849 -6.0628 1.5601 H 1 UNK 0.0775 13 H2 6.1279 -2.2641 2.7287 H 1 UNK 0.0618 14 H3 7.2878 -2.9388 4.7446 H 1 UNK 0.0618 15 H4 9.2061 -4.3959 4.6007 H 1 UNK 0.0621 16 H5 8.8533 -4.4607 0.4333 H 1 UNK 0.0621 17 H6 6.9225 -3.0193 0.5688 H 1 UNK 0.0618 18 H7 14.7608 -5.3369 2.0424 H 1 UNK 0.0777 19 H8 13.9281 -3.7559 2.0882 H 1 UNK 0.0777 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 10 9 2 5 9 8 1 6 8 1 1 7 1 5 1 8 5 4 ar 9 2 3 ar 10 4 3 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 10 18 1 19 10 19 1 @MOLECULE FDBF05025 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.5560 -4.6360 2.3050 O.2 1 UNK -0.4097 2 N 12.7510 -5.3900 2.2150 N.2 1 UNK -0.1035 3 C 13.8900 -4.7870 2.1080 C.2 1 UNK 0.0300 4 H 10.7309 -5.0732 2.3825 H 1 UNK 0.3277 5 H1 14.7608 -5.3369 2.0424 H 1 UNK 0.0777 6 H2 13.9281 -3.7559 2.0882 H 1 UNK 0.0777 @BOND 1 1 2 1 2 2 3 2 3 1 4 1 4 3 5 1 5 3 6 1 @MOLECULE FDBF05026 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0230 1.5460 0.0500 C.3 1 UNK -0.0281 2 C1 0.0090 0.0170 0.0090 C.3 1 UNK 0.1416 3 F -1.3010 -0.4760 -0.0030 F 1 UNK -0.2391 4 C2 0.7300 -0.5040 1.2260 C.ar 1 UNK 0.1067 5 N 0.1220 -0.4870 2.4170 N.ar 1 UNK -0.1937 6 C3 0.7030 -0.9300 3.4970 C.ar 1 UNK 0.2673 7 N1 1.9660 -1.4250 3.4680 N.ar 1 UNK -0.1807 8 C4 2.6510 -1.4660 2.2700 C.ar 1 UNK 0.2884 9 C5 1.9940 -0.9820 1.1070 C.ar 1 UNK 0.1520 10 Cl 2.7930 -1.0020 -0.4350 Cl 1 UNK -0.0732 11 N2 3.8760 -1.9390 2.2080 N.pl3 1 UNK -0.3043 12 H -0.5349 1.9153 -0.8140 H 1 UNK 0.0261 13 H1 0.9781 1.9236 0.0600 H 1 UNK 0.0261 14 H2 -0.5347 1.8685 0.9327 H 1 UNK 0.0261 15 H3 0.5206 -0.3055 -0.8737 H 1 UNK 0.0715 16 H4 0.1914 -0.9036 4.3928 H 1 UNK 0.1619 17 H5 2.3902 -1.7521 4.2940 H 1 UNK 0.4558 18 H6 4.3518 -1.9618 1.3464 H 1 UNK 0.1478 19 H7 4.3176 -2.2704 3.0231 H 1 UNK 0.1478 @BOND 1 10 9 1 2 3 2 1 3 2 1 1 4 2 4 1 5 9 4 ar 6 9 8 ar 7 4 5 ar 8 11 8 1 9 8 7 ar 10 5 6 ar 11 7 6 ar 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 6 16 1 17 7 17 1 18 11 18 1 19 11 19 1 @MOLECULE FDBF05027 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7300 -0.5040 1.2260 C.ar 1 UNK 0.0596 2 N 0.1220 -0.4870 2.4170 N.ar 1 UNK -0.2001 3 C1 0.7030 -0.9300 3.4970 C.ar 1 UNK 0.2669 4 N1 1.9660 -1.4250 3.4680 N.ar 1 UNK -0.1806 5 C2 2.6510 -1.4660 2.2700 C.ar 1 UNK 0.2904 6 C3 1.9940 -0.9820 1.1070 C.ar 1 UNK 0.1462 7 Cl 2.7930 -1.0020 -0.4350 Cl 1 UNK -0.0736 8 N2 3.8760 -1.9390 2.2080 N.pl3 1 UNK -0.2935 9 C4 4.5820 -2.3090 3.4370 C.3 1 UNK 0.0027 10 H 0.2345 -0.1513 0.3922 H 1 UNK 0.0849 11 H1 0.1914 -0.9036 4.3928 H 1 UNK 0.1619 12 H2 2.3902 -1.7521 4.2940 H 1 UNK 0.4558 13 H3 4.3191 -2.0446 1.3352 H 1 UNK 0.1512 14 H4 3.9492 -2.1271 4.2804 H 1 UNK 0.0427 15 H5 5.4729 -1.7232 3.5267 H 1 UNK 0.0427 16 H6 4.8396 -3.3469 3.4016 H 1 UNK 0.0427 @BOND 1 7 6 1 2 6 1 ar 3 6 5 ar 4 1 2 ar 5 8 5 1 6 8 9 1 7 5 4 ar 8 2 3 ar 9 4 3 ar 10 1 10 1 11 3 11 1 12 4 12 1 13 8 13 1 14 9 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF05028 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0230 1.5460 0.0500 C.3 1 UNK -0.0281 2 C1 0.0090 0.0170 0.0090 C.3 1 UNK 0.1416 3 F -1.3010 -0.4760 -0.0030 F 1 UNK -0.2391 4 C2 0.7300 -0.5040 1.2260 C.ar 1 UNK 0.1067 5 N 0.1220 -0.4870 2.4170 N.ar 1 UNK -0.1937 6 C3 0.7030 -0.9300 3.4970 C.ar 1 UNK 0.2673 7 N1 1.9660 -1.4250 3.4680 N.ar 1 UNK -0.1805 8 C4 2.6510 -1.4660 2.2700 C.ar 1 UNK 0.2908 9 C5 1.9940 -0.9820 1.1070 C.ar 1 UNK 0.1522 10 Cl 2.7930 -1.0020 -0.4350 Cl 1 UNK -0.0732 11 N2 3.8760 -1.9390 2.2080 N.pl3 1 UNK -0.2935 12 C6 4.5820 -2.3090 3.4370 C.3 1 UNK 0.0027 13 H -0.5349 1.9153 -0.8140 H 1 UNK 0.0261 14 H1 0.9781 1.9236 0.0600 H 1 UNK 0.0261 15 H2 -0.5347 1.8685 0.9327 H 1 UNK 0.0261 16 H3 0.5206 -0.3055 -0.8737 H 1 UNK 0.0715 17 H4 0.1914 -0.9036 4.3928 H 1 UNK 0.1619 18 H5 2.3902 -1.7521 4.2940 H 1 UNK 0.4558 19 H6 4.3191 -2.0446 1.3352 H 1 UNK 0.1512 20 H7 3.9492 -2.1271 4.2804 H 1 UNK 0.0427 21 H8 5.4729 -1.7232 3.5267 H 1 UNK 0.0427 22 H9 4.8396 -3.3469 3.4016 H 1 UNK 0.0427 @BOND 1 10 9 1 2 3 2 1 3 2 1 1 4 2 4 1 5 9 4 ar 6 9 8 ar 7 4 5 ar 8 11 8 1 9 11 12 1 10 8 7 ar 11 5 6 ar 12 7 6 ar 13 1 13 1 14 1 14 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 @MOLECULE FDBF05029 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8290 -3.8190 3.4480 C.3 1 UNK -0.0397 2 C1 5.5550 -4.1990 4.7130 C.ar 1 UNK -0.0502 3 C2 4.8370 -4.5410 5.8440 C.ar 1 UNK -0.0554 4 C3 5.5010 -4.8960 7.0030 C.ar 1 UNK -0.0199 5 C4 6.8880 -4.8990 7.0340 C.ar 1 UNK 0.1169 6 C5 7.6050 -4.5500 5.8990 C.ar 1 UNK -0.0199 7 C6 6.9370 -4.2010 4.7410 C.ar 1 UNK -0.0554 8 O 7.5430 -5.2430 8.1740 O.3 1 UNK -0.5068 9 H 5.5413 -3.5875 2.6838 H 1 UNK 0.0278 10 H1 4.2138 -2.9633 3.6331 H 1 UNK 0.0278 11 H2 4.2165 -4.6363 3.1290 H 1 UNK 0.0278 12 H3 3.8053 -4.5312 5.8228 H 1 UNK 0.0621 13 H4 4.9653 -5.1587 7.8450 H 1 UNK 0.0654 14 H5 8.6368 -4.5510 5.9195 H 1 UNK 0.0654 15 H6 7.4702 -3.9416 3.8964 H 1 UNK 0.0621 16 H7 8.4798 -5.2447 8.1938 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 5 ar 7 4 5 ar 8 5 8 1 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 FDBF05030 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7300 -0.5040 1.2260 C.ar 1 UNK 0.0596 2 N 0.1220 -0.4870 2.4170 N.ar 1 UNK -0.2001 3 C1 0.7030 -0.9300 3.4970 C.ar 1 UNK 0.2669 4 N1 1.9660 -1.4250 3.4680 N.ar 1 UNK -0.1806 5 C2 2.6510 -1.4660 2.2700 C.ar 1 UNK 0.2906 6 C3 1.9940 -0.9820 1.1070 C.ar 1 UNK 0.1462 7 Cl 2.7930 -1.0020 -0.4350 Cl 1 UNK -0.0736 8 N2 3.8760 -1.9390 2.2080 N.pl3 1 UNK -0.2907 9 C4 4.5820 -2.3090 3.4370 C.3 1 UNK 0.0114 10 C5 4.8290 -3.8190 3.4480 C.3 1 UNK -0.0494 11 H 0.2345 -0.1513 0.3922 H 1 UNK 0.0849 12 H1 0.1914 -0.9036 4.3928 H 1 UNK 0.1619 13 H2 2.3902 -1.7521 4.2940 H 1 UNK 0.4558 14 H3 4.3191 -2.0446 1.3352 H 1 UNK 0.1515 15 H4 3.9880 -2.0385 4.2849 H 1 UNK 0.0460 16 H5 5.5189 -1.7939 3.4792 H 1 UNK 0.0460 17 H6 3.8920 -4.3340 3.4058 H 1 UNK 0.0245 18 H7 5.3446 -4.0895 4.3457 H 1 UNK 0.0245 19 H8 5.4231 -4.0894 2.6002 H 1 UNK 0.0245 @BOND 1 7 6 1 2 6 1 ar 3 6 5 ar 4 1 2 ar 5 8 5 1 6 8 9 1 7 5 4 ar 8 2 3 ar 9 9 10 1 10 4 3 ar 11 1 11 1 12 3 12 1 13 4 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 FDBF05031 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0230 1.5460 0.0500 C.3 1 UNK -0.0281 2 C1 0.0090 0.0170 0.0090 C.3 1 UNK 0.1416 3 F -1.3010 -0.4760 -0.0030 F 1 UNK -0.2391 4 C2 0.7300 -0.5040 1.2260 C.ar 1 UNK 0.1067 5 N 0.1220 -0.4870 2.4170 N.ar 1 UNK -0.1937 6 C3 0.7030 -0.9300 3.4970 C.ar 1 UNK 0.2673 7 N1 1.9660 -1.4250 3.4680 N.ar 1 UNK -0.1805 8 C4 2.6510 -1.4660 2.2700 C.ar 1 UNK 0.2910 9 C5 1.9940 -0.9820 1.1070 C.ar 1 UNK 0.1522 10 Cl 2.7930 -1.0020 -0.4350 Cl 1 UNK -0.0732 11 N2 3.8760 -1.9390 2.2080 N.pl3 1 UNK -0.2907 12 C6 4.5820 -2.3090 3.4370 C.3 1 UNK 0.0114 13 C7 4.8290 -3.8190 3.4480 C.3 1 UNK -0.0494 14 H -0.5349 1.9153 -0.8140 H 1 UNK 0.0261 15 H1 0.9781 1.9236 0.0600 H 1 UNK 0.0261 16 H2 -0.5347 1.8685 0.9327 H 1 UNK 0.0261 17 H3 0.5206 -0.3055 -0.8737 H 1 UNK 0.0715 18 H4 0.1914 -0.9036 4.3928 H 1 UNK 0.1619 19 H5 2.3902 -1.7521 4.2940 H 1 UNK 0.4558 20 H6 4.3191 -2.0446 1.3352 H 1 UNK 0.1515 21 H7 3.9880 -2.0385 4.2849 H 1 UNK 0.0460 22 H8 5.5189 -1.7939 3.4792 H 1 UNK 0.0460 23 H9 3.8920 -4.3340 3.4058 H 1 UNK 0.0245 24 H10 5.3446 -4.0895 4.3457 H 1 UNK 0.0245 25 H11 5.4231 -4.0894 2.6002 H 1 UNK 0.0245 @BOND 1 10 9 1 2 3 2 1 3 2 1 1 4 2 4 1 5 9 4 ar 6 9 8 ar 7 4 5 ar 8 11 8 1 9 11 12 1 10 8 7 ar 11 5 6 ar 12 12 13 1 13 7 6 ar 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 6 18 1 19 7 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 FDBF05032 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8290 -3.8190 3.4480 C.3 1 UNK -0.0397 2 C1 5.5550 -4.1990 4.7130 C.ar 1 UNK -0.0502 3 C2 4.8370 -4.5410 5.8440 C.ar 1 UNK -0.0554 4 C3 5.5010 -4.8960 7.0030 C.ar 1 UNK -0.0194 5 C4 6.8880 -4.8990 7.0340 C.ar 1 UNK 0.1300 6 C5 7.6050 -4.5500 5.8990 C.ar 1 UNK -0.0194 7 C6 6.9370 -4.2010 4.7410 C.ar 1 UNK -0.0554 8 O 7.5430 -5.2430 8.1740 O.3 1 UNK -0.4057 9 C7 6.7400 -5.5900 9.3030 C.3 1 UNK 0.5752 10 F 5.9370 -6.6910 8.9840 F 1 UNK -0.1328 11 F1 7.5690 -5.9150 10.3830 F 1 UNK -0.1328 12 F2 5.9270 -4.5050 9.6500 F 1 UNK -0.1328 13 H 5.5413 -3.5875 2.6838 H 1 UNK 0.0278 14 H1 4.2138 -2.9633 3.6331 H 1 UNK 0.0278 15 H2 4.2165 -4.6363 3.1290 H 1 UNK 0.0278 16 H3 3.8053 -4.5312 5.8228 H 1 UNK 0.0621 17 H4 4.9653 -5.1587 7.8450 H 1 UNK 0.0654 18 H5 8.6368 -4.5510 5.9195 H 1 UNK 0.0654 19 H6 7.4702 -3.9416 3.8964 H 1 UNK 0.0621 @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 5 8 1 9 8 9 1 10 10 9 1 11 9 12 1 12 9 11 1 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 @MOLECULE FDBF05033 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0230 1.5460 0.0500 C.3 1 UNK -0.0367 2 C1 0.0090 0.0170 0.0090 C.3 1 UNK 0.0874 3 F -1.3010 -0.4760 -0.0030 F 1 UNK -0.2494 4 H 0.9781 1.9236 0.0592 H 1 UNK 0.0254 5 H1 -0.5339 1.8685 0.9331 H 1 UNK 0.0254 6 H2 -0.5356 1.9153 -0.8136 H 1 UNK 0.0254 7 H3 0.5214 -0.3525 0.8726 H 1 UNK 0.0612 8 H4 0.5202 -0.3059 -0.8738 H 1 UNK 0.0612 @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 @MOLECULE FDBF05034 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7300 -0.5040 1.2260 C.ar 1 UNK 0.0596 2 N 0.1220 -0.4870 2.4170 N.ar 1 UNK -0.2001 3 C1 0.7030 -0.9300 3.4970 C.ar 1 UNK 0.2669 4 N1 1.9660 -1.4250 3.4680 N.ar 1 UNK -0.1807 5 C2 2.6510 -1.4660 2.2700 C.ar 1 UNK 0.2880 6 C3 1.9940 -0.9820 1.1070 C.ar 1 UNK 0.1460 7 Cl 2.7930 -1.0020 -0.4350 Cl 1 UNK -0.0736 8 N2 3.8760 -1.9390 2.2080 N.pl3 1 UNK -0.3043 9 H 0.2345 -0.1513 0.3922 H 1 UNK 0.0849 10 H1 0.1914 -0.9036 4.3928 H 1 UNK 0.1619 11 H2 2.3902 -1.7521 4.2940 H 1 UNK 0.4558 12 H3 4.3174 -2.2707 3.0231 H 1 UNK 0.1478 13 H4 4.3520 -1.9615 1.3465 H 1 UNK 0.1478 @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 8 1 8 6 7 1 9 1 9 1 10 3 10 1 11 4 11 1 12 8 12 1 13 8 13 1 @MOLECULE FDBF05035 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0080 1.1410 1.2540 C.ar 1 UNK -0.0563 2 C1 0.9170 1.4160 2.2450 C.ar 1 UNK -0.0255 3 C2 2.1480 0.7890 2.2390 C.ar 1 UNK 0.1383 4 C3 2.4580 -0.1270 1.2260 C.ar 1 UNK 0.1073 5 C4 1.5150 -0.3990 0.2270 C.ar 1 UNK 0.1383 6 C5 0.2880 0.2380 0.2500 C.ar 1 UNK -0.0255 7 F 1.8020 -1.2810 -0.7540 F 1 UNK -0.2046 8 F1 3.0510 1.0580 3.2080 F 1 UNK -0.2046 9 C6 3.7670 -0.8010 1.2110 C.2 1 UNK 0.2570 10 N 4.7810 -0.2560 0.5700 N.am 1 UNK -0.2357 11 O 3.9290 -1.9760 1.8550 O.2 1 UNK -0.2695 12 C7 5.9890 -0.8490 0.5940 C.2 1 UNK 0.3105 13 N1 6.1330 -2.0670 0.1210 N.am 1 UNK -0.2666 14 O1 7.0560 -0.1910 1.1060 O.2 1 UNK -0.2521 15 C8 7.3220 -2.7270 0.2800 C.ar 1 UNK 0.0702 16 C9 7.9430 -3.3290 -0.8190 C.ar 1 UNK 0.1445 17 C10 9.1450 -3.9890 -0.6540 C.ar 1 UNK -0.0246 18 C11 9.7300 -4.0640 0.6030 C.ar 1 UNK -0.0589 19 C12 9.1140 -3.4730 1.6970 C.ar 1 UNK -0.0598 20 C13 7.9160 -2.8070 1.5410 C.ar 1 UNK -0.0376 21 F2 7.3740 -3.2560 -2.0420 F 1 UNK -0.2035 22 H -0.9255 1.6133 1.2642 H 1 UNK 0.0619 23 H1 0.6870 2.0913 2.9907 H 1 UNK 0.0646 24 H2 -0.4089 0.0387 -0.4846 H 1 UNK 0.0646 25 H3 4.6551 0.5848 0.0736 H 1 UNK 0.1594 26 H4 5.3859 -2.5046 -0.3476 H 1 UNK 0.1565 27 H5 9.6086 -4.4267 -1.4655 H 1 UNK 0.0647 28 H6 10.6262 -4.5611 0.7241 H 1 UNK 0.0618 29 H7 9.5529 -3.5318 2.6291 H 1 UNK 0.0618 30 H8 7.4592 -2.3682 2.3558 H 1 UNK 0.0637 @BOND 1 21 16 1 2 16 17 ar 3 16 15 ar 4 7 5 1 5 17 18 ar 6 13 15 1 7 13 12 am 8 5 6 ar 9 5 4 ar 10 6 1 ar 11 15 20 ar 12 10 12 am 13 10 9 am 14 12 14 2 15 18 19 ar 16 9 4 1 17 9 11 2 18 4 3 ar 19 1 2 ar 20 20 19 ar 21 3 2 ar 22 3 8 1 23 1 22 1 24 2 23 1 25 6 24 1 26 10 25 1 27 13 26 1 28 17 27 1 29 18 28 1 30 19 29 1 31 20 30 1 @MOLECULE FDBF05036 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.9110 -4.7190 0.7620 O.3 1 UNK -0.5067 2 C 7.3220 -2.7270 0.2800 C.ar 1 UNK -0.0262 3 C1 7.9430 -3.3290 -0.8190 C.ar 1 UNK 0.1269 4 C2 9.1450 -3.9890 -0.6540 C.ar 1 UNK 0.0150 5 C3 9.7300 -4.0640 0.6030 C.ar 1 UNK 0.1196 6 C4 9.1140 -3.4730 1.6970 C.ar 1 UNK -0.0200 7 C5 7.9160 -2.8070 1.5410 C.ar 1 UNK -0.0556 8 F 7.3740 -3.2560 -2.0420 F 1 UNK -0.2054 9 H 11.3282 -5.1186 0.0242 H 1 UNK 0.2921 10 H1 6.4281 -2.2256 0.1594 H 1 UNK 0.0646 11 H2 9.6086 -4.4267 -1.4655 H 1 UNK 0.0683 12 H3 9.5529 -3.5318 2.6291 H 1 UNK 0.0654 13 H4 7.4592 -2.3682 2.3558 H 1 UNK 0.0620 @BOND 1 8 3 1 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 2 7 ar 6 5 1 1 7 5 6 ar 8 7 6 ar 9 1 9 1 10 2 10 1 11 4 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF05037 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 10.9110 -4.7190 0.7620 O.3 1 UNK -0.5053 2 C 12.0460 -4.0980 0.3460 C.ar 1 UNK 0.1351 3 C1 13.2600 -4.7700 0.3850 C.ar 1 UNK 0.0823 4 C2 14.4120 -4.1370 -0.0440 C.ar 1 UNK -0.0398 5 C3 14.3570 -2.8330 -0.5000 C.ar 1 UNK -0.0602 6 C4 13.1490 -2.1600 -0.5340 C.ar 1 UNK -0.0582 7 C5 11.9940 -2.7900 -0.1130 C.ar 1 UNK -0.0187 8 Cl 13.3300 -6.4070 0.9570 Cl 1 UNK -0.0798 9 H 10.0918 -4.2649 0.7354 H 1 UNK 0.2922 10 H1 15.3138 -4.6384 -0.0238 H 1 UNK 0.0633 11 H2 15.2187 -2.3609 -0.8156 H 1 UNK 0.0618 12 H3 13.1106 -1.1864 -0.8742 H 1 UNK 0.0619 13 H4 11.0928 -2.2878 -0.1399 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 8 1 9 1 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF05038 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5450 -12.7660 3.5420 O.3 1 UNK -0.5068 2 C -0.5050 -12.0730 4.0760 C.ar 1 UNK 0.1169 3 C1 0.7690 -12.2120 3.5440 C.ar 1 UNK -0.0188 4 C2 1.8240 -11.5020 4.0840 C.ar 1 UNK -0.0399 5 C3 1.6130 -10.6620 5.1640 C.ar 1 UNK 0.0412 6 C4 0.3440 -10.5270 5.7000 C.ar 1 UNK -0.0399 7 C5 -0.7140 -11.2310 5.1590 C.ar 1 UNK -0.0188 8 Cl 2.9410 -9.7770 5.8460 Cl 1 UNK -0.0835 9 H -1.4030 -13.3343 2.8107 H 1 UNK 0.2921 10 H1 0.9284 -12.8456 2.7451 H 1 UNK 0.0654 11 H2 2.7697 -11.5979 3.6821 H 1 UNK 0.0633 12 H3 0.1882 -9.8998 6.5046 H 1 UNK 0.0633 13 H4 -1.6596 -11.1309 5.5601 H 1 UNK 0.0654 @BOND 1 1 2 1 2 3 2 ar 3 3 4 ar 4 2 7 ar 5 4 5 ar 6 7 6 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 @MOLECULE FDBF05039 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7030 -9.0360 -3.4660 C.3 1 UNK 0.3899 2 F 0.1480 -9.3400 -4.5350 F 1 UNK -0.1708 3 F1 -1.2490 -10.2170 -2.9540 F 1 UNK -0.1708 4 F2 -1.7330 -8.2020 -3.9140 F 1 UNK -0.1708 5 C1 0.0910 -8.3220 -2.3700 C.3 1 UNK 0.0400 6 C2 -0.8400 -7.9890 -1.2020 C.3 1 UNK -0.0571 7 H 0.5082 -7.4183 -2.7627 H 1 UNK 0.0349 8 H1 0.8797 -8.9590 -2.0277 H 1 UNK 0.0349 9 H2 -1.6285 -7.3520 -1.5448 H 1 UNK 0.0232 10 H3 -0.2856 -7.4893 -0.4353 H 1 UNK 0.0232 11 H4 -1.2569 -8.8928 -0.8093 H 1 UNK 0.0232 @BOND 1 2 1 1 2 4 1 1 3 1 3 1 4 1 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 6 11 1 @MOLECULE FDBF05040 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1190 -2.0960 -5.0100 C.3 1 UNK -0.0307 2 C1 3.7120 -3.4450 -4.4120 C.3 1 UNK 0.0868 3 O 2.2880 -3.5650 -4.4360 O.3 1 UNK -0.4922 4 C2 1.7580 -4.7130 -3.9380 C.ar 1 UNK 0.1205 5 C3 0.3830 -4.8970 -3.9290 C.ar 1 UNK -0.0197 6 C4 -0.1530 -6.0670 -3.4270 C.ar 1 UNK -0.0554 7 C5 0.6790 -7.0490 -2.9230 C.ar 1 UNK -0.0502 8 C6 2.0490 -6.8660 -2.9250 C.ar 1 UNK -0.0554 9 C7 2.5910 -5.7000 -3.4310 C.ar 1 UNK -0.0197 10 C8 0.0910 -8.3220 -2.3700 C.3 1 UNK -0.0397 11 H 5.1850 -2.0052 -4.9925 H 1 UNK 0.0262 12 H1 3.6842 -1.3052 -4.4351 H 1 UNK 0.0262 13 H2 3.7723 -2.0346 -6.0204 H 1 UNK 0.0262 14 H3 4.0584 -3.5066 -3.4015 H 1 UNK 0.0694 15 H4 4.1469 -4.2362 -4.9862 H 1 UNK 0.0694 16 H5 -0.2390 -4.1603 -4.2971 H 1 UNK 0.0654 17 H6 -1.1753 -6.2080 -3.4283 H 1 UNK 0.0621 18 H7 2.6678 -7.6010 -2.5482 H 1 UNK 0.0621 19 H8 3.6139 -5.5635 -3.4318 H 1 UNK 0.0654 20 H9 -0.9754 -8.2868 -2.4506 H 1 UNK 0.0278 21 H10 0.3678 -8.4254 -1.3416 H 1 UNK 0.0278 22 H11 0.4632 -9.1575 -2.9253 H 1 UNK 0.0278 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 9 8 ar 8 6 7 ar 9 8 7 ar 10 7 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 8 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF05041 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2880 -3.5650 -4.4360 O.3 1 UNK -0.5068 2 C -0.7030 -9.0360 -3.4660 C.3 1 UNK 0.3940 3 F 0.1480 -9.3400 -4.5350 F 1 UNK -0.1704 4 F1 -1.2490 -10.2170 -2.9540 F 1 UNK -0.1704 5 F2 -1.7330 -8.2020 -3.9140 F 1 UNK -0.1704 6 C1 0.0910 -8.3220 -2.3700 C.3 1 UNK 0.0680 7 C2 1.7580 -4.7130 -3.9380 C.ar 1 UNK 0.1169 8 C3 0.3830 -4.8970 -3.9290 C.ar 1 UNK -0.0199 9 C4 -0.1530 -6.0670 -3.4270 C.ar 1 UNK -0.0548 10 C5 0.6790 -7.0490 -2.9230 C.ar 1 UNK -0.0387 11 C6 2.0490 -6.8660 -2.9250 C.ar 1 UNK -0.0548 12 C7 2.5910 -5.7000 -3.4310 C.ar 1 UNK -0.0199 13 H 1.7249 -2.8989 -4.7782 H 1 UNK 0.2921 14 H1 0.8792 -8.9596 -2.0278 H 1 UNK 0.0400 15 H2 -0.5595 -8.0887 -1.5531 H 1 UNK 0.0400 16 H3 -0.2390 -4.1603 -4.2971 H 1 UNK 0.0654 17 H4 -1.1753 -6.2080 -3.4283 H 1 UNK 0.0621 18 H5 2.6678 -7.6010 -2.5482 H 1 UNK 0.0621 19 H6 3.6139 -5.5635 -3.4318 H 1 UNK 0.0654 @BOND 1 3 2 1 2 1 7 1 3 7 8 ar 4 7 12 ar 5 8 9 ar 6 5 2 1 7 2 4 1 8 2 6 1 9 12 11 ar 10 9 10 ar 11 11 10 ar 12 10 6 1 13 1 13 1 14 6 14 1 15 6 15 1 16 8 16 1 17 9 17 1 18 11 18 1 19 12 19 1 @MOLECULE FDBF05042 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7580 -4.7130 -3.9380 C.ar 1 UNK -0.0617 2 C1 0.3830 -4.8970 -3.9290 C.ar 1 UNK -0.0615 3 C2 -0.1530 -6.0670 -3.4270 C.ar 1 UNK -0.0585 4 C3 0.6790 -7.0490 -2.9230 C.ar 1 UNK -0.0452 5 C4 2.0490 -6.8660 -2.9250 C.ar 1 UNK -0.0585 6 C5 2.5910 -5.7000 -3.4310 C.ar 1 UNK -0.0615 7 C6 0.0910 -8.3220 -2.3700 C.3 1 UNK -0.0044 8 C7 -0.8400 -7.9890 -1.2020 C.3 1 UNK 0.0482 9 O -1.3060 -9.2000 -0.6040 O.3 1 UNK -0.3947 10 H 2.1606 -3.8434 -4.3212 H 1 UNK 0.0618 11 H1 -0.2390 -4.1603 -4.2971 H 1 UNK 0.0618 12 H2 -1.1753 -6.2080 -3.4283 H 1 UNK 0.0620 13 H3 2.6678 -7.6010 -2.5482 H 1 UNK 0.0620 14 H4 3.6139 -5.5635 -3.4318 H 1 UNK 0.0618 15 H5 0.8791 -8.9594 -2.0273 H 1 UNK 0.0335 16 H6 -0.4636 -8.8211 -3.1369 H 1 UNK 0.0335 17 H7 -1.6749 -7.4243 -1.5612 H 1 UNK 0.0560 18 H8 -0.3070 -7.4139 -0.4739 H 1 UNK 0.0560 19 H9 -1.7892 -9.7214 -1.2640 H 1 UNK 0.2094 @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 7 1 8 7 8 1 9 8 9 1 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 18 8 18 1 19 9 19 1 @MOLECULE FDBF05043 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7030 -9.0360 -3.4660 C.3 1 UNK 0.3922 2 F 0.1480 -9.3400 -4.5350 F 1 UNK -0.1707 3 F1 -1.2490 -10.2170 -2.9540 F 1 UNK -0.1707 4 F2 -1.7330 -8.2020 -3.9140 F 1 UNK -0.1707 5 C1 0.0910 -8.3220 -2.3700 C.3 1 UNK 0.0659 6 C2 -0.8400 -7.9890 -1.2020 C.3 1 UNK 0.0524 7 O -1.3060 -9.2000 -0.6040 O.3 1 UNK -0.3947 8 H 0.5082 -7.4183 -2.7627 H 1 UNK 0.0374 9 H1 0.8797 -8.9590 -2.0277 H 1 UNK 0.0374 10 H2 -1.6749 -7.4243 -1.5612 H 1 UNK 0.0560 11 H3 -0.3070 -7.4139 -0.4739 H 1 UNK 0.0560 12 H4 -1.7892 -9.7214 -1.2640 H 1 UNK 0.2094 @BOND 1 2 1 1 2 4 1 1 3 1 3 1 4 1 5 1 5 5 6 1 6 6 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 @MOLECULE FDBF05044 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7580 -4.7130 -3.9380 C.ar 1 UNK -0.0617 2 C1 0.3830 -4.8970 -3.9290 C.ar 1 UNK -0.0615 3 C2 -0.1530 -6.0670 -3.4270 C.ar 1 UNK -0.0580 4 C3 0.6790 -7.0490 -2.9230 C.ar 1 UNK -0.0337 5 C4 2.0490 -6.8660 -2.9250 C.ar 1 UNK -0.0580 6 C5 2.5910 -5.7000 -3.4310 C.ar 1 UNK -0.0615 7 C6 -0.7030 -9.0360 -3.4660 C.3 1 UNK 0.3988 8 F 0.1480 -9.3400 -4.5350 F 1 UNK -0.1700 9 F1 -1.2490 -10.2170 -2.9540 F 1 UNK -0.1700 10 F2 -1.7330 -8.2020 -3.9140 F 1 UNK -0.1700 11 C7 0.0910 -8.3220 -2.3700 C.3 1 UNK 0.1024 12 C8 -0.8400 -7.9890 -1.2020 C.3 1 UNK 0.0593 13 O -1.3060 -9.2000 -0.6040 O.3 1 UNK -0.3941 14 H 2.1606 -3.8434 -4.3212 H 1 UNK 0.0618 15 H1 -0.2390 -4.1603 -4.2971 H 1 UNK 0.0618 16 H2 -1.1753 -6.2080 -3.4283 H 1 UNK 0.0620 17 H3 2.6678 -7.6010 -2.5482 H 1 UNK 0.0620 18 H4 3.6139 -5.5635 -3.4318 H 1 UNK 0.0618 19 H5 0.8796 -8.9591 -2.0278 H 1 UNK 0.0459 20 H6 -1.6749 -7.4243 -1.5612 H 1 UNK 0.0566 21 H7 -0.3070 -7.4139 -0.4739 H 1 UNK 0.0566 22 H8 -1.7892 -9.7214 -1.2640 H 1 UNK 0.2094 @BOND 1 8 7 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 10 7 1 6 7 9 1 7 7 11 1 8 6 5 ar 9 3 4 ar 10 5 4 ar 11 4 11 1 12 11 12 1 13 12 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 5 17 1 18 6 18 1 19 11 19 1 20 12 20 1 21 12 21 1 22 13 22 1 @MOLECULE FDBF05045 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7580 -4.7130 -3.9380 C.ar 1 UNK -0.0617 2 C1 0.3830 -4.8970 -3.9290 C.ar 1 UNK -0.0615 3 C2 -0.1530 -6.0670 -3.4270 C.ar 1 UNK -0.0585 4 C3 0.6790 -7.0490 -2.9230 C.ar 1 UNK -0.0452 5 C4 2.0490 -6.8660 -2.9250 C.ar 1 UNK -0.0585 6 C5 2.5910 -5.7000 -3.4310 C.ar 1 UNK -0.0615 7 C6 0.0910 -8.3220 -2.3700 C.3 1 UNK -0.0042 8 C7 -0.8400 -7.9890 -1.2020 C.3 1 UNK 0.0513 9 O -1.3060 -9.2000 -0.6040 O.3 1 UNK -0.3826 10 C8 -2.1870 -9.0000 0.5030 C.3 1 UNK 0.0365 11 H 2.1606 -3.8434 -4.3212 H 1 UNK 0.0618 12 H1 -0.2390 -4.1603 -4.2971 H 1 UNK 0.0618 13 H2 -1.1753 -6.2080 -3.4283 H 1 UNK 0.0620 14 H3 2.6678 -7.6010 -2.5482 H 1 UNK 0.0620 15 H4 3.6139 -5.5635 -3.4318 H 1 UNK 0.0618 16 H5 0.8791 -8.9594 -2.0273 H 1 UNK 0.0335 17 H6 -0.4636 -8.8211 -3.1369 H 1 UNK 0.0335 18 H7 -1.6749 -7.4243 -1.5612 H 1 UNK 0.0563 19 H8 -0.3070 -7.4139 -0.4739 H 1 UNK 0.0563 20 H9 -2.4901 -9.9489 0.8935 H 1 UNK 0.0523 21 H10 -3.0493 -8.4558 0.1788 H 1 UNK 0.0523 22 H11 -1.6813 -8.4455 1.2657 H 1 UNK 0.0523 @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 7 1 8 7 8 1 9 8 9 1 10 9 10 1 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 7 17 1 18 8 18 1 19 8 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF05046 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7030 -9.0360 -3.4660 C.3 1 UNK 0.3922 2 F 0.1480 -9.3400 -4.5350 F 1 UNK -0.1707 3 F1 -1.2490 -10.2170 -2.9540 F 1 UNK -0.1707 4 F2 -1.7330 -8.2020 -3.9140 F 1 UNK -0.1707 5 C1 0.0910 -8.3220 -2.3700 C.3 1 UNK 0.0661 6 C2 -0.8400 -7.9890 -1.2020 C.3 1 UNK 0.0555 7 O -1.3060 -9.2000 -0.6040 O.3 1 UNK -0.3827 8 C3 -2.1870 -9.0000 0.5030 C.3 1 UNK 0.0364 9 H 0.5082 -7.4183 -2.7627 H 1 UNK 0.0374 10 H1 0.8797 -8.9590 -2.0277 H 1 UNK 0.0374 11 H2 -1.6749 -7.4243 -1.5612 H 1 UNK 0.0562 12 H3 -0.3070 -7.4139 -0.4739 H 1 UNK 0.0562 13 H4 -2.4901 -9.9489 0.8935 H 1 UNK 0.0523 14 H5 -3.0493 -8.4558 0.1788 H 1 UNK 0.0523 15 H6 -1.6813 -8.4455 1.2657 H 1 UNK 0.0523 @BOND 1 2 1 1 2 4 1 1 3 1 3 1 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 8 13 1 13 8 14 1 14 8 15 1 @MOLECULE FDBF05047 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0910 -8.3220 -2.3700 C.3 1 UNK -0.0416 2 C1 -0.8400 -7.9890 -1.2020 C.3 1 UNK 0.0453 3 O -1.3060 -9.2000 -0.6040 O.3 1 UNK -0.3755 4 C2 -2.1870 -9.0000 0.5030 C.3 1 UNK 0.0727 5 C3 -2.6140 -10.3370 1.0530 C.ar 1 UNK -0.0219 6 C4 -1.8730 -10.9420 2.0490 C.ar 1 UNK -0.0564 7 C5 -2.2690 -12.1710 2.5580 C.ar 1 UNK -0.0614 8 C6 -3.4040 -12.7920 2.0580 C.ar 1 UNK -0.0617 9 C7 -4.1390 -12.1850 1.0580 C.ar 1 UNK -0.0614 10 C8 -3.7450 -10.9590 0.5560 C.ar 1 UNK -0.0564 11 H 0.4399 -7.4150 -2.8178 H 1 UNK 0.0252 12 H1 -0.4419 -8.8972 -3.0981 H 1 UNK 0.0252 13 H2 0.9259 -8.8866 -2.0108 H 1 UNK 0.0252 14 H3 -1.6749 -7.4243 -1.5612 H 1 UNK 0.0557 15 H4 -0.3070 -7.4139 -0.4739 H 1 UNK 0.0557 16 H5 -3.0493 -8.4558 0.1788 H 1 UNK 0.0610 17 H6 -1.6814 -8.4455 1.2657 H 1 UNK 0.0610 18 H7 -1.0254 -10.4806 2.4146 H 1 UNK 0.0621 19 H8 -1.7202 -12.6218 3.3068 H 1 UNK 0.0618 20 H9 -3.6993 -13.7071 2.4328 H 1 UNK 0.0618 21 H10 -4.9830 -12.6474 0.6855 H 1 UNK 0.0618 22 H11 -4.2955 -10.5070 -0.1908 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 10 5 ar 6 10 9 ar 7 5 6 ar 8 9 8 ar 9 6 7 ar 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 4 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF05048 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2880 -3.5650 -4.4360 O.3 1 UNK -0.5068 2 C -0.7030 -9.0360 -3.4660 C.3 1 UNK 0.3965 3 F 0.1480 -9.3400 -4.5350 F 1 UNK -0.1701 4 F1 -1.2490 -10.2170 -2.9540 F 1 UNK -0.1701 5 F2 -1.7330 -8.2020 -3.9140 F 1 UNK -0.1701 6 C1 0.0910 -8.3220 -2.3700 C.3 1 UNK 0.0766 7 C2 -0.8400 -7.9890 -1.2020 C.3 1 UNK -0.0501 8 C3 1.7580 -4.7130 -3.9380 C.ar 1 UNK 0.1169 9 C4 0.3830 -4.8970 -3.9290 C.ar 1 UNK -0.0199 10 C5 -0.1530 -6.0670 -3.4270 C.ar 1 UNK -0.0546 11 C6 0.6790 -7.0490 -2.9230 C.ar 1 UNK -0.0359 12 C7 2.0490 -6.8660 -2.9250 C.ar 1 UNK -0.0546 13 C8 2.5910 -5.7000 -3.4310 C.ar 1 UNK -0.0199 14 H 1.7249 -2.8989 -4.7782 H 1 UNK 0.2921 15 H1 0.8796 -8.9591 -2.0278 H 1 UNK 0.0433 16 H2 -1.6284 -7.3519 -1.5447 H 1 UNK 0.0238 17 H3 -0.2856 -7.4894 -0.4352 H 1 UNK 0.0238 18 H4 -1.2570 -8.8928 -0.8094 H 1 UNK 0.0238 19 H5 -0.2390 -4.1603 -4.2971 H 1 UNK 0.0654 20 H6 -1.1753 -6.2080 -3.4283 H 1 UNK 0.0622 21 H7 2.6678 -7.6010 -2.5482 H 1 UNK 0.0622 22 H8 3.6139 -5.5635 -3.4318 H 1 UNK 0.0654 @BOND 1 3 2 1 2 1 8 1 3 8 9 ar 4 8 13 ar 5 9 10 ar 6 5 2 1 7 2 4 1 8 2 6 1 9 13 12 ar 10 10 11 ar 11 12 11 ar 12 11 6 1 13 6 7 1 14 1 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 12 21 1 22 13 22 1 @MOLECULE FDBF05049 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2880 -3.5650 -4.4360 O.3 1 UNK -0.5068 2 C 1.7580 -4.7130 -3.9380 C.ar 1 UNK 0.1169 3 C1 0.3830 -4.8970 -3.9290 C.ar 1 UNK -0.0199 4 C2 -0.1530 -6.0670 -3.4270 C.ar 1 UNK -0.0551 5 C3 0.6790 -7.0490 -2.9230 C.ar 1 UNK -0.0450 6 C4 2.0490 -6.8660 -2.9250 C.ar 1 UNK -0.0551 7 C5 2.5910 -5.7000 -3.4310 C.ar 1 UNK -0.0199 8 C6 0.0910 -8.3220 -2.3700 C.3 1 UNK -0.0044 9 C7 -0.8400 -7.9890 -1.2020 C.3 1 UNK 0.0482 10 O1 -1.3060 -9.2000 -0.6040 O.3 1 UNK -0.3947 11 H 1.7249 -2.8989 -4.7782 H 1 UNK 0.2921 12 H1 -0.2390 -4.1603 -4.2971 H 1 UNK 0.0654 13 H2 -1.1753 -6.2080 -3.4283 H 1 UNK 0.0621 14 H3 2.6678 -7.6010 -2.5482 H 1 UNK 0.0621 15 H4 3.6139 -5.5635 -3.4318 H 1 UNK 0.0654 16 H5 0.8791 -8.9594 -2.0273 H 1 UNK 0.0335 17 H6 -0.4636 -8.8211 -3.1369 H 1 UNK 0.0335 18 H7 -1.6749 -7.4243 -1.5612 H 1 UNK 0.0560 19 H8 -0.3070 -7.4139 -0.4739 H 1 UNK 0.0560 20 H9 -1.7892 -9.7214 -1.2640 H 1 UNK 0.2094 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 7 6 ar 6 4 5 ar 7 6 5 ar 8 5 8 1 9 8 9 1 10 9 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 17 8 17 1 18 9 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF05050 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7580 -4.7130 -3.9380 C.ar 1 UNK 0.1169 2 C1 0.3830 -4.8970 -3.9290 C.ar 1 UNK -0.0199 3 C2 -0.1530 -6.0670 -3.4270 C.ar 1 UNK -0.0545 4 C3 0.6790 -7.0490 -2.9230 C.ar 1 UNK -0.0334 5 C4 2.0490 -6.8660 -2.9250 C.ar 1 UNK -0.0545 6 C5 2.5910 -5.7000 -3.4310 C.ar 1 UNK -0.0199 7 O 2.2880 -3.5650 -4.4360 O.3 1 UNK -0.5068 8 C6 -0.7030 -9.0360 -3.4660 C.3 1 UNK 0.3988 9 F 0.1480 -9.3400 -4.5350 F 1 UNK -0.1700 10 F1 -1.2490 -10.2170 -2.9540 F 1 UNK -0.1700 11 F2 -1.7330 -8.2020 -3.9140 F 1 UNK -0.1700 12 C7 0.0910 -8.3220 -2.3700 C.3 1 UNK 0.1024 13 C8 -0.8400 -7.9890 -1.2020 C.3 1 UNK 0.0593 14 O1 -1.3060 -9.2000 -0.6040 O.3 1 UNK -0.3941 15 H -0.2390 -4.1603 -4.2971 H 1 UNK 0.0654 16 H1 -1.1753 -6.2080 -3.4283 H 1 UNK 0.0622 17 H2 2.6678 -7.6010 -2.5482 H 1 UNK 0.0622 18 H3 3.6139 -5.5635 -3.4318 H 1 UNK 0.0654 19 H4 1.7249 -2.8989 -4.7782 H 1 UNK 0.2921 20 H5 0.8796 -8.9591 -2.0278 H 1 UNK 0.0459 21 H6 -1.6749 -7.4243 -1.5612 H 1 UNK 0.0566 22 H7 -0.3070 -7.4139 -0.4739 H 1 UNK 0.0566 23 H8 -1.7892 -9.7214 -1.2640 H 1 UNK 0.2094 @BOND 1 9 8 1 2 7 1 1 3 1 2 ar 4 1 6 ar 5 2 3 ar 6 11 8 1 7 8 10 1 8 8 12 1 9 6 5 ar 10 3 4 ar 11 5 4 ar 12 4 12 1 13 12 13 1 14 13 14 1 15 2 15 1 16 3 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 12 20 1 21 13 21 1 22 13 22 1 23 14 23 1 @MOLECULE FDBF05051 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2880 -3.5650 -4.4360 O.3 1 UNK -0.5068 2 C 1.7580 -4.7130 -3.9380 C.ar 1 UNK 0.1169 3 C1 0.3830 -4.8970 -3.9290 C.ar 1 UNK -0.0199 4 C2 -0.1530 -6.0670 -3.4270 C.ar 1 UNK -0.0551 5 C3 0.6790 -7.0490 -2.9230 C.ar 1 UNK -0.0450 6 C4 2.0490 -6.8660 -2.9250 C.ar 1 UNK -0.0551 7 C5 2.5910 -5.7000 -3.4310 C.ar 1 UNK -0.0199 8 C6 0.0910 -8.3220 -2.3700 C.3 1 UNK -0.0042 9 C7 -0.8400 -7.9890 -1.2020 C.3 1 UNK 0.0513 10 O1 -1.3060 -9.2000 -0.6040 O.3 1 UNK -0.3826 11 C8 -2.1870 -9.0000 0.5030 C.3 1 UNK 0.0365 12 H 1.7249 -2.8989 -4.7782 H 1 UNK 0.2921 13 H1 -0.2390 -4.1603 -4.2971 H 1 UNK 0.0654 14 H2 -1.1753 -6.2080 -3.4283 H 1 UNK 0.0621 15 H3 2.6678 -7.6010 -2.5482 H 1 UNK 0.0621 16 H4 3.6139 -5.5635 -3.4318 H 1 UNK 0.0654 17 H5 0.8791 -8.9594 -2.0273 H 1 UNK 0.0335 18 H6 -0.4636 -8.8211 -3.1369 H 1 UNK 0.0335 19 H7 -1.6749 -7.4243 -1.5612 H 1 UNK 0.0563 20 H8 -0.3070 -7.4139 -0.4739 H 1 UNK 0.0563 21 H9 -2.4901 -9.9489 0.8935 H 1 UNK 0.0523 22 H10 -3.0493 -8.4558 0.1788 H 1 UNK 0.0523 23 H11 -1.6813 -8.4455 1.2657 H 1 UNK 0.0523 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 7 6 ar 6 4 5 ar 7 6 5 ar 8 5 8 1 9 8 9 1 10 9 10 1 11 10 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 9 19 1 20 9 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF05052 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5450 -12.7660 3.5420 O.3 1 UNK -0.5068 2 C 0.0910 -8.3220 -2.3700 C.3 1 UNK -0.0416 3 C1 -0.8400 -7.9890 -1.2020 C.3 1 UNK 0.0453 4 O1 -1.3060 -9.2000 -0.6040 O.3 1 UNK -0.3755 5 C2 -2.1870 -9.0000 0.5030 C.3 1 UNK 0.0728 6 C3 -2.6140 -10.3370 1.0530 C.ar 1 UNK -0.0185 7 C4 -1.8730 -10.9420 2.0490 C.ar 1 UNK -0.0148 8 C5 -2.2690 -12.1710 2.5580 C.ar 1 UNK 0.1172 9 C6 -3.4040 -12.7920 2.0580 C.ar 1 UNK -0.0202 10 C7 -4.1390 -12.1850 1.0580 C.ar 1 UNK -0.0580 11 C8 -3.7450 -10.9590 0.5560 C.ar 1 UNK -0.0562 12 H -0.7784 -12.3457 3.8791 H 1 UNK 0.2921 13 H1 0.4399 -7.4150 -2.8178 H 1 UNK 0.0252 14 H2 -0.4419 -8.8972 -3.0981 H 1 UNK 0.0252 15 H3 0.9259 -8.8866 -2.0108 H 1 UNK 0.0252 16 H4 -1.6749 -7.4243 -1.5612 H 1 UNK 0.0557 17 H5 -0.3070 -7.4139 -0.4739 H 1 UNK 0.0557 18 H6 -3.0493 -8.4558 0.1788 H 1 UNK 0.0610 19 H7 -1.6814 -8.4455 1.2657 H 1 UNK 0.0610 20 H8 -1.0254 -10.4806 2.4146 H 1 UNK 0.0657 21 H9 -3.6993 -13.7071 2.4328 H 1 UNK 0.0654 22 H10 -4.9830 -12.6474 0.6855 H 1 UNK 0.0619 23 H11 -4.2955 -10.5070 -0.1908 H 1 UNK 0.0621 @BOND 1 2 3 1 2 3 4 1 3 4 5 1 4 5 6 1 5 11 6 ar 6 11 10 ar 7 6 7 ar 8 10 9 ar 9 7 8 ar 10 9 8 ar 11 8 1 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 5 19 1 20 7 20 1 21 9 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF05053 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0200 -2.1780 -1.0320 C.ar 1 UNK 0.2740 2 C1 1.6590 -2.2570 -1.2960 C.ar 1 UNK 0.1162 3 C2 1.1990 -2.1270 -2.5940 C.ar 1 UNK -0.0368 4 C3 2.0940 -1.9300 -3.6290 C.ar 1 UNK -0.0586 5 C4 3.4500 -1.8560 -3.3710 C.ar 1 UNK -0.0368 6 C5 3.9160 -1.9790 -2.0750 C.ar 1 UNK 0.1162 7 Cl 5.6190 -1.8850 -1.7520 Cl 1 UNK -0.0766 8 Cl1 0.5340 -2.5050 0.0030 Cl 1 UNK -0.0766 9 C6 3.5330 -1.3110 1.2150 C.3 1 UNK 0.2055 10 N 3.4890 -2.3030 0.2820 N.pl3 1 UNK -0.0730 11 N1 4.0030 -3.4690 0.8650 N.4 1 UNK -0.1471 12 C7 4.3400 -3.1950 2.1110 C.3 1 UNK 0.1786 13 C8 4.0510 -1.8360 2.3550 C.3 1 UNK 0.0437 14 C9 4.8990 -4.1180 3.0520 C.1 1 UNK 0.1226 15 N2 5.3440 -4.8500 3.7990 N.1 1 UNK -0.1892 16 H 0.1870 -2.1771 -2.7899 H 1 UNK 0.0634 17 H1 1.7487 -1.8379 -4.5972 H 1 UNK 0.0618 18 H2 4.1151 -1.7088 -4.1463 H 1 UNK 0.0634 19 H3 3.2272 -0.3347 1.0794 H 1 UNK 0.1406 20 H4 4.0966 -4.3427 0.4211 H 1 UNK 0.2379 21 H5 4.2057 -1.3310 3.2416 H 1 UNK 0.0707 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 3 2 ar 5 6 7 1 6 6 1 ar 7 2 1 ar 8 2 8 1 9 1 10 1 10 10 11 1 11 10 9 1 12 11 12 1 13 9 13 1 14 12 13 1 15 12 14 1 16 14 15 3 17 3 16 1 18 4 17 1 19 5 18 1 20 9 19 1 21 11 20 1 22 13 21 1 @MOLECULE FDBF05054 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.1160 0.0050 1.0330 N.4 1 UNK 0.2216 2 C 4.1500 0.7970 0.3540 C.3 1 UNK -0.0140 3 C1 3.9500 3.1350 1.0270 C.2 1 UNK -0.0947 4 C2 3.6540 2.2050 0.1530 C.2 1 UNK -0.0354 5 C3 2.8170 2.5440 -1.0530 C.3 1 UNK -0.0391 6 H 3.4524 -0.9483 1.1688 H 1 UNK 0.1997 7 H1 2.2706 -0.0108 0.4626 H 1 UNK 0.1997 8 H2 2.9070 0.4241 1.9391 H 1 UNK 0.1997 9 H3 5.0368 0.8134 0.9525 H 1 UNK 0.0862 10 H4 4.3688 0.3572 -0.5966 H 1 UNK 0.0862 11 H5 3.6101 4.0996 0.8892 H 1 UNK 0.0536 12 H6 4.5231 2.9030 1.8533 H 1 UNK 0.0536 13 H7 2.6791 1.6665 -1.6495 H 1 UNK 0.0276 14 H8 3.3133 3.2945 -1.6320 H 1 UNK 0.0276 15 H9 1.8642 2.9117 -0.7339 H 1 UNK 0.0276 @BOND 1 5 4 1 2 4 2 1 3 4 3 2 4 2 1 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 FDBF05055 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0200 -2.1780 -1.0320 C.ar 1 UNK 0.2760 2 C1 1.6590 -2.2570 -1.2960 C.ar 1 UNK 0.1162 3 C2 1.1990 -2.1270 -2.5940 C.ar 1 UNK -0.0368 4 C3 2.0940 -1.9300 -3.6290 C.ar 1 UNK -0.0586 5 C4 3.4500 -1.8560 -3.3710 C.ar 1 UNK -0.0368 6 C5 3.9160 -1.9790 -2.0750 C.ar 1 UNK 0.1162 7 Cl 5.6190 -1.8850 -1.7520 Cl 1 UNK -0.0766 8 Cl1 0.5340 -2.5050 0.0030 Cl 1 UNK -0.0766 9 C6 3.5330 -1.3110 1.2150 C.3 1 UNK 0.3034 10 N 3.4890 -2.3030 0.2820 N.pl3 1 UNK -0.0521 11 N1 4.0030 -3.4690 0.8650 N.4 1 UNK -0.1455 12 C7 4.3400 -3.1950 2.1110 C.3 1 UNK 0.1807 13 C8 4.0510 -1.8360 2.3550 C.3 1 UNK 0.0677 14 C9 4.8990 -4.1180 3.0520 C.1 1 UNK 0.1226 15 N2 5.3440 -4.8500 3.7990 N.1 1 UNK -0.1892 16 N3 3.1160 0.0050 1.0330 N.3 1 UNK -0.2925 17 C10 4.1500 0.7970 0.3540 C.3 1 UNK 0.0028 18 H 0.1870 -2.1771 -2.7899 H 1 UNK 0.0634 19 H1 1.7487 -1.8379 -4.5972 H 1 UNK 0.0618 20 H2 4.1151 -1.7088 -4.1463 H 1 UNK 0.0634 21 H3 4.0966 -4.3427 0.4211 H 1 UNK 0.2380 22 H4 4.2057 -1.3310 3.2416 H 1 UNK 0.0729 23 H5 2.2434 0.3580 1.3213 H 1 UNK 0.1512 24 H6 4.9981 0.1771 0.1509 H 1 UNK 0.0427 25 H7 4.4456 1.6112 0.9822 H 1 UNK 0.0427 26 H8 3.7595 1.1797 -0.5658 H 1 UNK 0.0427 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 3 2 ar 5 6 7 1 6 6 1 ar 7 2 1 ar 8 2 8 1 9 1 10 1 10 10 11 1 11 10 9 1 12 17 16 1 13 11 12 1 14 16 9 1 15 9 13 1 16 12 13 1 17 12 14 1 18 14 15 3 19 3 18 1 20 4 19 1 21 5 20 1 22 11 21 1 23 13 22 1 24 16 23 1 25 17 24 1 26 17 25 1 27 17 26 1 @MOLECULE FDBF05057 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7610 -5.5500 -0.5920 C.3 1 UNK 0.0376 2 C1 2.0960 -6.5250 0.2880 C.1 1 UNK 0.0628 3 N 1.5820 -7.2770 0.9670 N.1 1 UNK -0.1966 4 C2 -0.0170 1.4250 0.0100 C.3 1 UNK 0.1072 5 O 0.0020 -0.0040 0.0020 O.2 1 UNK -0.3971 6 N1 0.6460 -0.5650 -1.1270 N.2 1 UNK -0.0943 7 C3 0.7290 -1.8360 -1.2510 C.2 1 UNK 0.0576 8 C4 1.4120 -2.4560 -2.4500 C.3 1 UNK -0.0109 9 C5 2.4460 -3.4740 -1.9430 C.3 1 UNK -0.0441 10 C6 1.7550 -4.4810 -1.0220 C.3 1 UNK -0.0276 11 C7 1.2150 -3.7640 0.2170 C.3 1 UNK -0.0441 12 C8 0.1410 -2.7570 -0.2050 C.3 1 UNK -0.0109 13 H 3.5694 -5.0875 -0.0652 H 1 UNK 0.0420 14 H1 3.1398 -6.0517 -1.4578 H 1 UNK 0.0420 15 H2 -0.5181 1.7701 0.8902 H 1 UNK 0.0687 16 H3 -0.5340 1.7797 -0.8570 H 1 UNK 0.0687 17 H4 0.9869 1.7951 0.0029 H 1 UNK 0.0687 18 H5 0.6880 -2.9505 -3.0633 H 1 UNK 0.0326 19 H6 1.8946 -1.6988 -3.0320 H 1 UNK 0.0326 20 H7 3.2146 -2.9632 -1.4014 H 1 UNK 0.0272 21 H8 2.8801 -3.9884 -2.7748 H 1 UNK 0.0272 22 H9 0.9433 -4.9403 -1.5465 H 1 UNK 0.0311 23 H10 2.0141 -3.2488 0.7078 H 1 UNK 0.0272 24 H11 0.7888 -4.4810 0.8872 H 1 UNK 0.0272 25 H12 -0.7001 -3.2769 -0.6140 H 1 UNK 0.0326 26 H13 -0.1818 -2.1894 0.6426 H 1 UNK 0.0326 @BOND 1 8 9 1 2 8 7 1 3 9 10 1 4 7 6 2 5 7 12 1 6 6 5 1 7 10 1 1 8 10 11 1 9 1 2 1 10 12 11 1 11 5 4 1 12 2 3 3 13 1 13 1 14 1 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF05058 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4330 -7.6990 -1.3210 C.3 1 UNK 0.0556 2 S 3.4030 -6.4010 -2.0600 S.O2 1 UNK -0.0209 3 O 2.3160 -7.0170 -2.7380 O.2 1 UNK -0.1736 4 O1 4.2450 -5.5040 -2.7710 O.2 1 UNK -0.1736 5 C1 2.7610 -5.5500 -0.5920 C.3 1 UNK 0.1515 6 C2 2.0960 -6.5250 0.2880 C.1 1 UNK 0.0853 7 N 1.5820 -7.2770 0.9670 N.1 1 UNK -0.1949 8 H 4.8793 -8.2852 -2.0970 H 1 UNK 0.0464 9 H1 3.8261 -8.3275 -0.7034 H 1 UNK 0.0464 10 H2 5.2011 -7.2497 -0.7268 H 1 UNK 0.0464 11 H3 2.0570 -4.8023 -0.8924 H 1 UNK 0.0657 12 H4 3.5695 -5.0873 -0.0655 H 1 UNK 0.0657 @BOND 1 4 2 2 2 3 2 2 3 2 1 1 4 2 5 1 5 5 6 1 6 6 7 3 7 1 8 1 8 1 9 1 9 1 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF05059 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0710 -8.5370 -2.4310 C.3 1 UNK -0.0457 2 C1 4.4330 -7.6990 -1.3210 C.3 1 UNK 0.0640 3 S 3.4030 -6.4010 -2.0600 S.O2 1 UNK -0.0183 4 O 2.3160 -7.0170 -2.7380 O.2 1 UNK -0.1734 5 O1 4.2450 -5.5040 -2.7710 O.2 1 UNK -0.1734 6 C2 2.7610 -5.5500 -0.5920 C.3 1 UNK 0.1518 7 C3 2.0960 -6.5250 0.2880 C.1 1 UNK 0.0853 8 N 1.5820 -7.2770 0.9670 N.1 1 UNK -0.1949 9 H 5.6785 -9.3026 -1.9955 H 1 UNK 0.0245 10 H1 5.6778 -7.9083 -3.0485 H 1 UNK 0.0245 11 H2 4.3028 -8.9861 -3.0252 H 1 UNK 0.0245 12 H3 5.2012 -7.2498 -0.7268 H 1 UNK 0.0497 13 H4 3.8262 -8.3276 -0.7033 H 1 UNK 0.0497 14 H5 2.0570 -4.8023 -0.8924 H 1 UNK 0.0657 15 H6 3.5695 -5.0873 -0.0655 H 1 UNK 0.0657 @BOND 1 5 3 2 2 4 3 2 3 1 2 1 4 3 2 1 5 3 6 1 6 6 7 1 7 7 8 3 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF05060 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9400 -9.6310 -1.8070 C.3 1 UNK 0.3916 2 F 5.1470 -10.4530 -1.0000 F 1 UNK -0.1707 3 F1 6.5230 -10.3980 -2.8220 F 1 UNK -0.1707 4 F2 6.9440 -9.0440 -1.0310 F 1 UNK -0.1707 5 C1 5.0710 -8.5370 -2.4310 C.3 1 UNK 0.0617 6 C2 4.4330 -7.6990 -1.3210 C.3 1 UNK 0.0659 7 S 3.4030 -6.4010 -2.0600 S.3 1 UNK -0.1023 8 O 2.3160 -7.0170 -2.7380 O.3 1 UNK -0.2808 9 O1 4.2450 -5.5040 -2.7710 O.3 1 UNK -0.2808 10 H 4.3029 -8.9867 -3.0249 H 1 UNK 0.0367 11 H1 5.6773 -7.9085 -3.0494 H 1 UNK 0.0367 12 H2 5.2012 -7.2498 -0.7268 H 1 UNK 0.0498 13 H3 3.8262 -8.3276 -0.7033 H 1 UNK 0.0498 14 H4 1.7559 -6.3338 -3.1387 H 1 UNK 0.2417 15 H5 3.7064 -4.8039 -3.1718 H 1 UNK 0.2417 @BOND 1 3 1 1 2 9 7 1 3 8 7 1 4 5 1 1 5 5 6 1 6 7 6 1 7 1 4 1 8 1 2 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 13 8 14 1 14 9 15 1 @MOLECULE FDBF05061 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.4250 0.0100 C.3 1 UNK 0.1072 2 O 0.0020 -0.0040 0.0020 O.2 1 UNK -0.3971 3 N 0.6460 -0.5650 -1.1270 N.2 1 UNK -0.0943 4 C1 0.7290 -1.8360 -1.2510 C.2 1 UNK 0.0576 5 C2 1.4120 -2.4560 -2.4500 C.3 1 UNK -0.0112 6 C3 2.4460 -3.4740 -1.9430 C.3 1 UNK -0.0478 7 C4 1.7550 -4.4810 -1.0220 C.3 1 UNK -0.0524 8 C5 1.2150 -3.7640 0.2170 C.3 1 UNK -0.0478 9 C6 0.1410 -2.7570 -0.2050 C.3 1 UNK -0.0112 10 H -0.5181 1.7701 0.8902 H 1 UNK 0.0687 11 H1 -0.5340 1.7797 -0.8570 H 1 UNK 0.0687 12 H2 0.9869 1.7951 0.0029 H 1 UNK 0.0687 13 H3 1.9027 -1.6953 -3.0204 H 1 UNK 0.0326 14 H4 0.6916 -2.9418 -3.0745 H 1 UNK 0.0326 15 H5 3.2146 -2.9632 -1.4014 H 1 UNK 0.0269 16 H6 2.8801 -3.9884 -2.7748 H 1 UNK 0.0269 17 H7 2.4589 -5.2286 -0.7213 H 1 UNK 0.0265 18 H8 0.9433 -4.9404 -1.5463 H 1 UNK 0.0265 19 H9 2.0141 -3.2488 0.7078 H 1 UNK 0.0269 20 H10 0.7888 -4.4810 0.8872 H 1 UNK 0.0269 21 H11 -0.7001 -3.2769 -0.6140 H 1 UNK 0.0326 22 H12 -0.1818 -2.1894 0.6426 H 1 UNK 0.0326 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 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 1 10 1 11 1 11 1 12 1 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 FDBF05062 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6910 -1.0440 1.3950 N.pl3 1 UNK -0.3584 2 C -1.2670 -2.1760 2.0300 C.2 1 UNK 0.0461 3 C1 -1.5870 -2.5990 3.4470 C.3 1 UNK 0.1302 4 O -0.9120 -3.8500 3.6310 O.3 1 UNK -0.4555 5 C2 -0.2650 -4.1430 2.4870 C.2 1 UNK 0.3338 6 C3 -0.4730 -3.1430 1.5200 C.2 1 UNK 0.0423 7 O1 0.4100 -5.1410 2.3140 O.2 1 UNK -0.2456 8 H -1.4187 -0.8699 0.4651 H 1 UNK 0.1421 9 H1 -2.2690 -0.4019 1.8671 H 1 UNK 0.1421 10 H2 -2.6426 -2.7210 3.5722 H 1 UNK 0.0761 11 H3 -1.2724 -1.8676 4.1618 H 1 UNK 0.0761 12 H4 -0.0791 -3.1472 0.5661 H 1 UNK 0.0705 @BOND 1 1 2 1 2 6 2 2 3 6 5 1 4 2 3 1 5 7 5 2 6 5 4 1 7 3 4 1 8 1 8 1 9 1 9 1 10 3 10 1 11 3 11 1 12 6 12 1 @MOLECULE FDBF05063 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5500 -0.0880 2.0990 C.3 1 UNK -0.0041 2 C1 -4.0170 -0.4570 1.8710 C.3 1 UNK 0.2366 3 F -4.3010 -0.4190 0.5020 F 1 UNK -0.2096 4 F1 -4.2550 -1.7460 2.3610 F 1 UNK -0.2096 5 H -2.3678 0.8976 1.7244 H 1 UNK 0.0284 6 H1 -1.9226 -0.7864 1.5856 H 1 UNK 0.0284 7 H2 -2.3335 -0.1171 3.1465 H 1 UNK 0.0284 8 H3 -4.6441 0.2417 2.3844 H 1 UNK 0.1015 @BOND 1 3 2 1 2 2 1 1 3 2 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 @MOLECULE FDBF05064 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6910 -1.0440 1.3950 N.4 1 UNK 0.2219 2 C -1.2870 -0.7840 0.0110 C.3 1 UNK -0.0080 3 C1 -0.0170 1.3830 0.0100 C.ar 1 UNK -0.0492 4 C2 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.0151 5 C3 1.2170 -0.6620 -0.0130 C.ar 1 UNK 0.0374 6 N1 2.3500 0.0140 -0.0200 N.ar 1 UNK -0.2431 7 C4 2.3710 1.3330 -0.0130 C.ar 1 UNK 0.1292 8 C5 1.1930 2.0590 0.0020 C.ar 1 UNK -0.0244 9 Cl 3.8930 2.1680 -0.0230 Cl 1 UNK -0.0620 10 H -2.5637 -1.5721 1.4010 H 1 UNK 0.1997 11 H1 -1.8264 -0.1580 1.8818 H 1 UNK 0.1997 12 H2 -0.9642 -1.5830 1.8658 H 1 UNK 0.1997 13 H3 -1.1450 -1.7135 -0.4997 H 1 UNK 0.0866 14 H4 -2.0494 -0.2185 -0.4828 H 1 UNK 0.0866 15 H5 -0.9106 1.8992 0.0216 H 1 UNK 0.0623 16 H6 1.2384 -1.6938 -0.0188 H 1 UNK 0.0835 17 H7 1.2151 3.0907 0.0072 H 1 UNK 0.0648 @BOND 1 9 7 1 2 6 5 ar 3 6 7 ar 4 5 4 ar 5 7 8 ar 6 4 3 ar 7 4 2 1 8 8 3 ar 9 2 1 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 5 16 1 17 8 17 1 @MOLECULE FDBF05065 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6910 -1.0440 1.3950 N.pl3 1 UNK -0.3473 2 C -1.2870 -0.7840 0.0110 C.3 1 UNK -0.0026 3 C1 -1.2670 -2.1760 2.0300 C.2 1 UNK 0.0484 4 C2 -1.5870 -2.5990 3.4470 C.3 1 UNK 0.1304 5 O -0.9120 -3.8500 3.6310 O.3 1 UNK -0.4555 6 C3 -0.2650 -4.1430 2.4870 C.2 1 UNK 0.3339 7 C4 -0.4730 -3.1430 1.5200 C.2 1 UNK 0.0425 8 O1 0.4100 -5.1410 2.3140 O.2 1 UNK -0.2456 9 H -2.2687 -0.4020 1.8676 H 1 UNK 0.1456 10 H1 -0.6658 -1.5834 -0.3354 H 1 UNK 0.0425 11 H2 -0.7429 0.1362 -0.0348 H 1 UNK 0.0425 12 H3 -2.1573 -0.7149 -0.6076 H 1 UNK 0.0425 13 H4 -2.6426 -2.7210 3.5722 H 1 UNK 0.0761 14 H5 -1.2724 -1.8676 4.1618 H 1 UNK 0.0761 15 H6 -0.0791 -3.1472 0.5661 H 1 UNK 0.0705 @BOND 1 2 1 1 2 1 3 1 3 7 3 2 4 7 6 1 5 3 4 1 6 8 6 2 7 6 5 1 8 4 5 1 9 1 9 1 10 2 10 1 11 2 11 1 12 2 12 1 13 4 13 1 14 4 14 1 15 7 15 1 @MOLECULE FDBF05066 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5500 -0.0880 2.0990 C.3 1 UNK 0.0266 2 N -1.6910 -1.0440 1.3950 N.4 1 UNK 0.2226 3 C1 -4.0170 -0.4570 1.8710 C.3 1 UNK 0.2777 4 F -4.3010 -0.4190 0.5020 F 1 UNK -0.2034 5 F1 -4.2550 -1.7460 2.3610 F 1 UNK -0.2034 6 H -2.3679 0.8978 1.7250 H 1 UNK 0.0869 7 H1 -2.3333 -0.1177 3.1464 H 1 UNK 0.0869 8 H2 -1.8977 -1.0156 0.3966 H 1 UNK 0.1996 9 H3 -1.8646 -1.9837 1.7516 H 1 UNK 0.1996 10 H4 -0.7128 -0.7981 1.5469 H 1 UNK 0.1996 11 H5 -4.6441 0.2417 2.3844 H 1 UNK 0.1075 @BOND 1 4 3 1 2 2 1 1 3 3 1 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 3 11 1 @MOLECULE FDBF05067 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.6910 -1.0440 1.3950 N.pl3 1 UNK -0.3401 2 C -1.2870 -0.7840 0.0110 C.3 1 UNK 0.0356 3 C1 -0.0170 1.3830 0.0100 C.ar 1 UNK -0.0528 4 C2 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0122 5 C3 1.2170 -0.6620 -0.0130 C.ar 1 UNK 0.0339 6 N1 2.3500 0.0140 -0.0200 N.ar 1 UNK -0.2432 7 C4 2.3710 1.3330 -0.0130 C.ar 1 UNK 0.1292 8 C5 1.1930 2.0590 0.0020 C.ar 1 UNK -0.0245 9 Cl 3.8930 2.1680 -0.0230 Cl 1 UNK -0.0620 10 C6 -1.2670 -2.1760 2.0300 C.2 1 UNK 0.0489 11 C7 -1.5870 -2.5990 3.4470 C.3 1 UNK 0.1304 12 O -0.9120 -3.8500 3.6310 O.3 1 UNK -0.4555 13 C8 -0.2650 -4.1430 2.4870 C.2 1 UNK 0.3339 14 C9 -0.4730 -3.1430 1.5200 C.2 1 UNK 0.0425 15 O1 0.4100 -5.1410 2.3140 O.2 1 UNK -0.2456 16 H -2.2687 -0.4020 1.8676 H 1 UNK 0.1462 17 H1 -1.1450 -1.7135 -0.4997 H 1 UNK 0.0511 18 H2 -2.0494 -0.2185 -0.4828 H 1 UNK 0.0511 19 H3 -0.9106 1.8992 0.0216 H 1 UNK 0.0622 20 H4 1.2384 -1.6938 -0.0188 H 1 UNK 0.0833 21 H5 1.2151 3.0907 0.0072 H 1 UNK 0.0648 22 H6 -2.6426 -2.7210 3.5722 H 1 UNK 0.0761 23 H7 -1.2724 -1.8676 4.1618 H 1 UNK 0.0761 24 H8 -0.0791 -3.1472 0.5661 H 1 UNK 0.0705 @BOND 1 9 7 1 2 6 5 ar 3 6 7 ar 4 5 4 ar 5 7 8 ar 6 4 3 ar 7 4 2 1 8 8 3 ar 9 2 1 1 10 1 10 1 11 14 10 2 12 14 13 1 13 10 11 1 14 15 13 2 15 13 12 1 16 11 12 1 17 1 16 1 18 2 17 1 19 2 18 1 20 3 19 1 21 5 20 1 22 8 21 1 23 11 22 1 24 11 23 1 25 14 24 1 @MOLECULE FDBF05068 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5500 -0.0880 2.0990 C.3 1 UNK 0.0002 2 N -1.6910 -1.0440 1.3950 N.pl3 1 UNK -0.3364 3 C1 -1.2870 -0.7840 0.0110 C.3 1 UNK 0.0002 4 C2 -1.2670 -2.1760 2.0300 C.2 1 UNK 0.0507 5 C3 -1.5870 -2.5990 3.4470 C.3 1 UNK 0.1306 6 O -0.9120 -3.8500 3.6310 O.3 1 UNK -0.4555 7 C4 -0.2650 -4.1430 2.4870 C.2 1 UNK 0.3339 8 C5 -0.4730 -3.1430 1.5200 C.2 1 UNK 0.0427 9 O1 0.4100 -5.1410 2.3140 O.2 1 UNK -0.2456 10 H -2.7797 0.7306 1.4494 H 1 UNK 0.0427 11 H1 -2.0411 0.2770 2.9666 H 1 UNK 0.0427 12 H2 -3.4563 -0.5736 2.3950 H 1 UNK 0.0427 13 H3 -0.6664 -1.5838 -0.3356 H 1 UNK 0.0427 14 H4 -0.7421 0.1358 -0.0347 H 1 UNK 0.0427 15 H5 -2.1573 -0.7141 -0.6075 H 1 UNK 0.0427 16 H6 -2.6426 -2.7210 3.5722 H 1 UNK 0.0761 17 H7 -1.2724 -1.8676 4.1618 H 1 UNK 0.0761 18 H8 -0.0791 -3.1472 0.5661 H 1 UNK 0.0705 @BOND 1 3 2 1 2 2 4 1 3 2 1 1 4 8 4 2 5 8 7 1 6 4 5 1 7 9 7 2 8 7 6 1 9 5 6 1 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 3 14 1 15 3 15 1 16 5 16 1 17 5 17 1 18 8 18 1 @MOLECULE FDBF05069 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5500 -0.0880 2.0990 C.3 1 UNK 0.0280 2 N -1.6910 -1.0440 1.3950 N.4 1 UNK 0.2288 3 C1 -1.2870 -0.7840 0.0110 C.3 1 UNK -0.0447 4 C2 -4.0170 -0.4570 1.8710 C.3 1 UNK 0.2777 5 F -4.3010 -0.4190 0.5020 F 1 UNK -0.2034 6 F1 -4.2550 -1.7460 2.3610 F 1 UNK -0.2034 7 H -2.3679 0.8978 1.7250 H 1 UNK 0.0870 8 H1 -2.3333 -0.1177 3.1464 H 1 UNK 0.0870 9 H2 -0.8337 -1.1275 1.9413 H 1 UNK 0.2013 10 H3 -2.2790 -1.8737 1.3159 H 1 UNK 0.2013 11 H4 -0.6569 0.0802 -0.0202 H 1 UNK 0.0777 12 H5 -2.1568 -0.6131 -0.5883 H 1 UNK 0.0777 13 H6 -0.7523 -1.6292 -0.3693 H 1 UNK 0.0777 14 H7 -4.6441 0.2417 2.3844 H 1 UNK 0.1075 @BOND 1 3 2 1 2 5 4 1 3 2 1 1 4 4 1 1 5 4 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 @MOLECULE FDBF05070 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5500 -0.0880 2.0990 C.3 1 UNK 0.0695 2 N -1.6910 -1.0440 1.3950 N.pl3 1 UNK -0.3389 3 C1 -1.2670 -2.1760 2.0300 C.2 1 UNK 0.0488 4 C2 -1.5870 -2.5990 3.4470 C.3 1 UNK 0.1304 5 O -0.9120 -3.8500 3.6310 O.3 1 UNK -0.4555 6 C3 -0.2650 -4.1430 2.4870 C.2 1 UNK 0.3339 7 C4 -0.4730 -3.1430 1.5200 C.2 1 UNK 0.0425 8 O1 0.4100 -5.1410 2.3140 O.2 1 UNK -0.2456 9 C5 -4.0170 -0.4570 1.8710 C.3 1 UNK 0.2544 10 F -4.3010 -0.4190 0.5020 F 1 UNK -0.2076 11 F1 -4.2550 -1.7460 2.3610 F 1 UNK -0.2076 12 H -2.3679 0.8978 1.7250 H 1 UNK 0.0517 13 H1 -2.3333 -0.1177 3.1464 H 1 UNK 0.0517 14 H2 -1.4198 -0.8702 0.4647 H 1 UNK 0.1461 15 H3 -2.6426 -2.7210 3.5722 H 1 UNK 0.0761 16 H4 -1.2724 -1.8676 4.1618 H 1 UNK 0.0761 17 H5 -0.0791 -3.1472 0.5661 H 1 UNK 0.0705 18 H6 -4.6441 0.2417 2.3844 H 1 UNK 0.1034 @BOND 1 10 9 1 2 2 3 1 3 2 1 1 4 7 3 2 5 7 6 1 6 9 1 1 7 9 11 1 8 3 4 1 9 8 6 2 10 6 5 1 11 4 5 1 12 1 12 1 13 1 13 1 14 2 14 1 15 4 15 1 16 4 16 1 17 7 17 1 18 9 18 1 @MOLECULE FDBF05071 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5500 -0.0880 2.0990 C.3 1 UNK 0.0723 2 N -1.6910 -1.0440 1.3950 N.pl3 1 UNK -0.3280 3 C1 -1.2870 -0.7840 0.0110 C.3 1 UNK 0.0007 4 C2 -1.2670 -2.1760 2.0300 C.2 1 UNK 0.0511 5 C3 -1.5870 -2.5990 3.4470 C.3 1 UNK 0.1306 6 O -0.9120 -3.8500 3.6310 O.3 1 UNK -0.4555 7 C4 -0.2650 -4.1430 2.4870 C.2 1 UNK 0.3339 8 C5 -0.4730 -3.1430 1.5200 C.2 1 UNK 0.0427 9 O1 0.4100 -5.1410 2.3140 O.2 1 UNK -0.2456 10 C6 -4.0170 -0.4570 1.8710 C.3 1 UNK 0.2546 11 F -4.3010 -0.4190 0.5020 F 1 UNK -0.2076 12 F1 -4.2550 -1.7460 2.3610 F 1 UNK -0.2076 13 H -2.3679 0.8978 1.7250 H 1 UNK 0.0519 14 H1 -2.3333 -0.1177 3.1464 H 1 UNK 0.0519 15 H2 -0.6664 -1.5838 -0.3356 H 1 UNK 0.0428 16 H3 -0.7421 0.1358 -0.0347 H 1 UNK 0.0428 17 H4 -2.1573 -0.7141 -0.6075 H 1 UNK 0.0428 18 H5 -2.6426 -2.7210 3.5722 H 1 UNK 0.0761 19 H6 -1.2724 -1.8676 4.1618 H 1 UNK 0.0761 20 H7 -0.0791 -3.1472 0.5661 H 1 UNK 0.0705 21 H8 -4.6441 0.2417 2.3844 H 1 UNK 0.1034 @BOND 1 3 2 1 2 11 10 1 3 2 4 1 4 2 1 1 5 8 4 2 6 8 7 1 7 10 1 1 8 10 12 1 9 4 5 1 10 9 7 2 11 7 6 1 12 5 6 1 13 1 13 1 14 1 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 5 18 1 19 5 19 1 20 8 20 1 21 10 21 1 @MOLECULE FDBF05072 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2670 -2.1760 2.0300 C.2 1 UNK -0.0403 2 C1 -1.5870 -2.5990 3.4470 C.3 1 UNK 0.1115 3 O -0.9120 -3.8500 3.6310 O.3 1 UNK -0.4574 4 C2 -0.2650 -4.1430 2.4870 C.2 1 UNK 0.3320 5 C3 -0.4730 -3.1430 1.5200 C.2 1 UNK 0.0218 6 O1 0.4100 -5.1410 2.3140 O.2 1 UNK -0.2456 7 H -1.5900 -1.3214 1.5500 H 1 UNK 0.0608 8 H1 -2.6426 -2.7210 3.5722 H 1 UNK 0.0743 9 H2 -1.2724 -1.8676 4.1618 H 1 UNK 0.0743 10 H3 -0.0791 -3.1472 0.5661 H 1 UNK 0.0687 @BOND 1 1 2 1 2 1 5 2 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 2 7 1 7 1 8 2 8 1 9 2 9 1 10 5 10 1 @MOLECULE FDBF05073 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4480 0.1960 2.5890 C.2 1 UNK 0.2418 2 O 0.4270 1.4090 2.6710 O.2 1 UNK -0.2704 3 N 0.3800 -0.5560 3.7050 N.am 1 UNK -0.3253 4 C1 0.3080 1.8120 0.1980 C.3 1 UNK -0.0390 5 C2 0.4780 0.3180 0.1020 C.ar 1 UNK -0.0384 6 C3 0.5470 -0.4530 1.2650 C.ar 1 UNK 0.0394 7 C4 0.6990 -1.8390 1.1760 C.ar 1 UNK -0.0494 8 C5 0.7910 -2.4440 -0.0570 C.ar 1 UNK -0.0610 9 C6 0.7270 -1.6720 -1.2200 C.ar 1 UNK -0.0615 10 C7 0.5700 -0.2870 -1.1310 C.ar 1 UNK -0.0581 11 H 0.3970 -1.5381 3.6386 H 1 UNK 0.1453 12 H1 0.3133 -0.1233 4.5868 H 1 UNK 0.1453 13 H2 0.2759 2.2313 -0.7859 H 1 UNK 0.0278 14 H3 1.1317 2.2308 0.7375 H 1 UNK 0.0278 15 H4 -0.6044 2.0349 0.7106 H 1 UNK 0.0278 16 H5 0.7423 -2.4094 2.0350 H 1 UNK 0.0625 17 H6 0.9072 -3.4673 -0.1225 H 1 UNK 0.0618 18 H7 0.7957 -2.1252 -2.1446 H 1 UNK 0.0618 19 H8 0.5230 0.2830 -1.9900 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 6 1 1 9 1 2 2 10 1 3 am 11 3 11 1 12 3 12 1 13 4 13 1 14 4 14 1 15 4 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF05074 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3730 -3.2390 6.8150 C.3 1 UNK 0.0001 2 C1 0.2810 0.0870 5.0180 C.3 1 UNK 0.0884 3 C2 0.2200 -0.9690 6.0910 C.2 1 UNK 0.2300 4 N 0.2580 -2.2180 5.7710 N.am 1 UNK -0.3171 5 O 0.1270 -0.6080 7.3880 O.2 1 UNK -0.2741 6 C3 0.4480 0.1960 2.5890 C.2 1 UNK 0.2447 7 O1 0.4270 1.4090 2.6710 O.2 1 UNK -0.2702 8 N1 0.3800 -0.5560 3.7050 N.am 1 UNK -0.3027 9 C4 0.3080 1.8120 0.1980 C.3 1 UNK -0.0390 10 C5 0.4780 0.3180 0.1020 C.ar 1 UNK -0.0384 11 C6 0.5470 -0.4530 1.2650 C.ar 1 UNK 0.0396 12 C7 0.6990 -1.8390 1.1760 C.ar 1 UNK -0.0494 13 C8 0.7910 -2.4440 -0.0570 C.ar 1 UNK -0.0610 14 C9 0.7270 -1.6720 -1.2200 C.ar 1 UNK -0.0615 15 C10 0.5700 -0.2870 -1.1310 C.ar 1 UNK -0.0581 16 H 0.3895 -4.2094 6.3645 H 1 UNK 0.0426 17 H1 -0.4642 -3.1675 7.4775 H 1 UNK 0.0426 18 H2 1.2776 -3.0859 7.3655 H 1 UNK 0.0426 19 H3 -0.6050 0.6857 5.0560 H 1 UNK 0.0558 20 H4 1.1380 0.7077 5.1767 H 1 UNK 0.0558 21 H5 0.2097 -2.4852 4.8247 H 1 UNK 0.1484 22 H6 0.3968 -1.5381 3.6382 H 1 UNK 0.1495 23 H7 0.2759 2.2313 -0.7859 H 1 UNK 0.0278 24 H8 1.1317 2.2308 0.7375 H 1 UNK 0.0278 25 H9 -0.6044 2.0349 0.7106 H 1 UNK 0.0278 26 H10 0.7423 -2.4094 2.0350 H 1 UNK 0.0625 27 H11 0.9072 -3.4673 -0.1225 H 1 UNK 0.0618 28 H12 0.7957 -2.1252 -2.1446 H 1 UNK 0.0618 29 H13 0.5230 0.2830 -1.9900 H 1 UNK 0.0620 @BOND 1 14 15 ar 2 14 13 ar 3 15 10 ar 4 13 12 ar 5 10 9 1 6 10 11 ar 7 12 11 ar 8 11 6 1 9 6 7 2 10 6 8 am 11 8 2 1 12 2 3 1 13 4 3 am 14 4 1 1 15 3 5 2 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 4 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 9 25 1 26 12 26 1 27 13 27 1 28 14 28 1 29 15 29 1 @MOLECULE FDBF05075 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1980 -11.1400 -2.8220 C.3 1 UNK 0.2984 2 F -0.4990 -11.3880 -4.0080 F 1 UNK -0.2031 3 F1 -0.4070 -11.5090 -1.7290 F 1 UNK -0.2031 4 C1 -2.4930 -11.9540 -2.8120 C.3 1 UNK 0.2984 5 F2 -3.1920 -11.7060 -1.6260 F 1 UNK -0.2031 6 F3 -3.2840 -11.5850 -3.9050 F 1 UNK -0.2031 7 H -1.4321 -10.0979 -2.7579 H 1 UNK 0.1078 8 H1 -2.2589 -12.9961 -2.8761 H 1 UNK 0.1078 @BOND 1 2 1 1 2 6 4 1 3 1 4 1 4 1 3 1 5 4 5 1 6 1 7 1 7 4 8 1 @MOLECULE FDBF05076 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1590 -13.4440 -2.9050 C.3 1 UNK 0.4508 2 F -1.3680 -13.8140 -1.8120 F 1 UNK -0.1652 3 F1 -3.3430 -14.1890 -2.8960 F 1 UNK -0.1652 4 F2 -1.4610 -13.6930 -4.0910 F 1 UNK -0.1652 5 C1 -2.4930 -11.9540 -2.8120 C.3 1 UNK 0.3324 6 F3 -3.1920 -11.7060 -1.6260 F 1 UNK -0.1994 7 F4 -3.2840 -11.5850 -3.9050 F 1 UNK -0.1994 8 H -1.5874 -11.3842 -2.8180 H 1 UNK 0.1113 @BOND 1 4 1 1 2 7 5 1 3 1 3 1 4 1 5 1 5 1 2 1 6 5 6 1 7 5 8 1 @MOLECULE FDBF05077 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.9260 -4.0750 -2.5740 S.3 1 UNK -0.0345 2 O 2.5580 -4.1580 -3.8440 O.3 1 UNK -0.2763 3 O1 2.6590 -4.2890 -1.3760 O.3 1 UNK -0.2763 4 C 0.3910 -5.0400 -2.5630 C.3 1 UNK 0.3446 5 F -0.3080 -4.7920 -1.3770 F 1 UNK -0.1843 6 F1 -0.4010 -4.6710 -3.6560 F 1 UNK -0.1843 7 H 1.9066 -3.9840 -4.5413 H 1 UNK 0.2419 8 H1 3.4757 -3.7661 -1.3988 H 1 UNK 0.2419 9 H2 0.6256 -6.0819 -2.6280 H 1 UNK 0.1272 @BOND 1 2 1 1 2 6 4 1 3 1 4 1 4 1 3 1 5 4 5 1 6 2 7 1 7 3 8 1 8 4 9 1 @MOLECULE FDBF05078 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7390 -2.0270 -1.2650 C.3 1 UNK 0.0052 2 N 1.4250 -2.5000 -2.4700 N.3 1 UNK -0.2027 3 S 1.9260 -4.0750 -2.5740 S.3 1 UNK -0.0237 4 O 2.5580 -4.1580 -3.8440 O.3 1 UNK -0.2669 5 O1 2.6590 -4.2890 -1.3760 O.3 1 UNK -0.2669 6 H 0.4925 -0.9919 -1.3780 H 1 UNK 0.0405 7 H1 1.3806 -2.1504 -0.4177 H 1 UNK 0.0405 8 H2 -0.1571 -2.5932 -1.1193 H 1 UNK 0.0405 9 H3 0.7897 -2.3410 -3.2520 H 1 UNK 0.1470 10 H4 1.9066 -3.9840 -4.5413 H 1 UNK 0.2432 11 H5 2.9913 -5.2001 -1.3587 H 1 UNK 0.2432 @BOND 1 4 3 1 2 3 2 1 3 3 5 1 4 2 1 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 FDBF05079 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.9260 -4.0750 -2.5740 S.3 1 UNK -0.0263 2 O 2.5580 -4.1580 -3.8440 O.3 1 UNK -0.2759 3 O1 2.6590 -4.2890 -1.3760 O.3 1 UNK -0.2759 4 C 0.3910 -5.0400 -2.5630 C.3 1 UNK 0.4138 5 F -0.3080 -4.7920 -1.3770 F 1 UNK -0.1749 6 F1 -0.4010 -4.6710 -3.6560 F 1 UNK -0.1749 7 C1 0.7250 -6.5300 -2.6560 C.3 1 UNK 0.3216 8 F2 1.4230 -6.7790 -3.8420 F 1 UNK -0.2007 9 F3 1.5160 -6.9000 -1.5620 F 1 UNK -0.2007 10 H 1.9066 -3.9840 -4.5413 H 1 UNK 0.2419 11 H1 3.4757 -3.7661 -1.3988 H 1 UNK 0.2419 12 H2 -0.1809 -7.0994 -2.6499 H 1 UNK 0.1101 @BOND 1 2 1 1 2 8 7 1 3 6 4 1 4 7 4 1 5 7 9 1 6 1 4 1 7 1 3 1 8 4 5 1 9 2 10 1 10 3 11 1 11 7 12 1 @MOLECULE FDBF05080 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3910 -5.0400 -2.5630 C.3 1 UNK 0.3068 2 F -0.3080 -4.7920 -1.3770 F 1 UNK -0.2025 3 F1 -0.4010 -4.6710 -3.6560 F 1 UNK -0.2025 4 C1 0.7250 -6.5300 -2.6560 C.3 1 UNK 0.3662 5 F2 1.4230 -6.7790 -3.8420 F 1 UNK -0.1932 6 F3 1.5160 -6.9000 -1.5620 F 1 UNK -0.1932 7 C2 -0.5710 -7.3450 -2.6460 C.3 1 UNK 0.3068 8 F4 -1.2690 -7.0960 -1.4600 F 1 UNK -0.2025 9 F5 -1.3620 -6.9760 -3.7390 F 1 UNK -0.2025 10 H 1.2967 -4.4703 -2.5694 H 1 UNK 0.1083 11 H1 -0.3377 -8.3873 -2.7103 H 1 UNK 0.1083 @BOND 1 5 4 1 2 9 7 1 3 3 1 1 4 4 7 1 5 4 1 1 6 4 6 1 7 7 8 1 8 1 2 1 9 1 10 1 10 7 11 1 @MOLECULE FDBF05081 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0651 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0511 3 C2 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0129 4 C3 0.7390 -2.0270 -1.2650 C.3 1 UNK -0.0354 5 N 1.4250 -2.5000 -2.4700 N.4 1 UNK 0.2185 6 H -0.5197 1.8712 0.8904 H 1 UNK 0.0230 7 H1 -0.5368 1.8801 -0.8568 H 1 UNK 0.0230 8 H2 0.9848 1.8965 0.0021 H 1 UNK 0.0230 9 H3 0.5198 -0.3582 0.8688 H 1 UNK 0.0264 10 H4 -1.0017 -0.3748 0.0101 H 1 UNK 0.0264 11 H5 0.2002 -0.1428 -2.1238 H 1 UNK 0.0317 12 H6 1.7217 -0.1262 -1.2651 H 1 UNK 0.0317 13 H7 1.2564 -2.3811 -0.3979 H 1 UNK 0.0813 14 H8 -0.2648 -2.3974 -1.2576 H 1 UNK 0.0813 15 H9 2.3819 -2.1470 -2.4772 H 1 UNK 0.1994 16 H10 0.9319 -2.1624 -3.2966 H 1 UNK 0.1994 17 H11 1.4388 -3.5199 -2.4752 H 1 UNK 0.1994 @BOND 1 5 4 1 2 4 3 1 3 3 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 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 FDBF05082 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7390 -2.0270 -1.2650 C.3 1 UNK 0.0057 2 N 1.4250 -2.5000 -2.4700 N.3 1 UNK -0.1923 3 S 1.9260 -4.0750 -2.5740 S.O2 1 UNK 0.0912 4 O 2.5580 -4.1580 -3.8440 O.2 1 UNK -0.1527 5 O1 2.6590 -4.2890 -1.3760 O.2 1 UNK -0.1527 6 C1 0.3910 -5.0400 -2.5630 C.3 1 UNK 0.3669 7 F -0.3080 -4.7920 -1.3770 F 1 UNK -0.1822 8 F1 -0.4010 -4.6710 -3.6560 F 1 UNK -0.1822 9 H 0.4925 -0.9919 -1.3780 H 1 UNK 0.0405 10 H1 1.3806 -2.1504 -0.4177 H 1 UNK 0.0405 11 H2 -0.1571 -2.5932 -1.1193 H 1 UNK 0.0405 12 H3 0.7897 -2.3410 -3.2520 H 1 UNK 0.1475 13 H4 0.6256 -6.0819 -2.6280 H 1 UNK 0.1292 @BOND 1 4 3 2 2 8 6 1 3 3 6 1 4 3 2 1 5 3 5 2 6 6 7 1 7 2 1 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 6 13 1 @MOLECULE FDBF05083 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.9260 -4.0750 -2.5740 S.3 1 UNK -0.0258 2 O 2.5580 -4.1580 -3.8440 O.3 1 UNK -0.2759 3 O1 2.6590 -4.2890 -1.3760 O.3 1 UNK -0.2759 4 C 0.3910 -5.0400 -2.5630 C.3 1 UNK 0.4222 5 F -0.3080 -4.7920 -1.3770 F 1 UNK -0.1743 6 F1 -0.4010 -4.6710 -3.6560 F 1 UNK -0.1743 7 C1 0.7250 -6.5300 -2.6560 C.3 1 UNK 0.3892 8 F2 1.4230 -6.7790 -3.8420 F 1 UNK -0.1908 9 F3 1.5160 -6.9000 -1.5620 F 1 UNK -0.1908 10 C2 -0.5710 -7.3450 -2.6460 C.3 1 UNK 0.3090 11 F4 -1.2690 -7.0960 -1.4600 F 1 UNK -0.2024 12 F5 -1.3620 -6.9760 -3.7390 F 1 UNK -0.2024 13 H 1.9066 -3.9840 -4.5413 H 1 UNK 0.2419 14 H1 3.4757 -3.7661 -1.3988 H 1 UNK 0.2419 15 H2 -0.3377 -8.3873 -2.7103 H 1 UNK 0.1084 @BOND 1 2 1 1 2 8 7 1 3 12 10 1 4 6 4 1 5 7 10 1 6 7 4 1 7 7 9 1 8 10 11 1 9 1 4 1 10 1 3 1 11 4 5 1 12 2 13 1 13 3 14 1 14 10 15 1 @MOLECULE FDBF05084 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0510 2 C1 0.7390 -2.0270 -1.2650 C.3 1 UNK 0.0139 3 N 1.4250 -2.5000 -2.4700 N.3 1 UNK -0.1999 4 S 1.9260 -4.0750 -2.5740 S.3 1 UNK -0.0235 5 O 2.5580 -4.1580 -3.8440 O.3 1 UNK -0.2669 6 O1 2.6590 -4.2890 -1.3760 O.3 1 UNK -0.2669 7 H 0.2169 -0.1518 -0.3769 H 1 UNK 0.0242 8 H1 0.2006 -0.1429 -2.1241 H 1 UNK 0.0242 9 H2 1.7218 -0.1265 -1.2645 H 1 UNK 0.0242 10 H3 1.2564 -2.3811 -0.3979 H 1 UNK 0.0438 11 H4 -0.2648 -2.3974 -1.2576 H 1 UNK 0.0438 12 H5 0.7897 -2.3410 -3.2520 H 1 UNK 0.1473 13 H6 1.9066 -3.9840 -4.5413 H 1 UNK 0.2432 14 H7 2.9913 -5.2001 -1.3587 H 1 UNK 0.2432 @BOND 1 5 4 1 2 4 3 1 3 4 6 1 4 3 2 1 5 2 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 5 13 1 13 6 14 1 @MOLECULE FDBF05085 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0510 2 C1 0.7390 -2.0270 -1.2650 C.3 1 UNK 0.0144 3 N 1.4250 -2.5000 -2.4700 N.3 1 UNK -0.1895 4 S 1.9260 -4.0750 -2.5740 S.O2 1 UNK 0.0914 5 O 2.5580 -4.1580 -3.8440 O.2 1 UNK -0.1527 6 O1 2.6590 -4.2890 -1.3760 O.2 1 UNK -0.1527 7 C2 0.3910 -5.0400 -2.5630 C.3 1 UNK 0.3669 8 F -0.3080 -4.7920 -1.3770 F 1 UNK -0.1821 9 F1 -0.4010 -4.6710 -3.6560 F 1 UNK -0.1821 10 H 0.2169 -0.1518 -0.3769 H 1 UNK 0.0242 11 H1 0.2006 -0.1429 -2.1241 H 1 UNK 0.0242 12 H2 1.7218 -0.1265 -1.2645 H 1 UNK 0.0242 13 H3 1.2564 -2.3811 -0.3979 H 1 UNK 0.0438 14 H4 -0.2648 -2.3974 -1.2576 H 1 UNK 0.0438 15 H5 0.7897 -2.3410 -3.2520 H 1 UNK 0.1478 16 H6 0.6256 -6.0819 -2.6280 H 1 UNK 0.1292 @BOND 1 5 4 2 2 9 7 1 3 4 7 1 4 4 3 1 5 4 6 2 6 7 8 1 7 3 2 1 8 2 1 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 7 16 1 @MOLECULE FDBF05086 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7390 -2.0270 -1.2650 C.3 1 UNK 0.0057 2 N 1.4250 -2.5000 -2.4700 N.3 1 UNK -0.1918 3 S 1.9260 -4.0750 -2.5740 S.O2 1 UNK 0.1001 4 O 2.5580 -4.1580 -3.8440 O.2 1 UNK -0.1522 5 O1 2.6590 -4.2890 -1.3760 O.2 1 UNK -0.1522 6 C1 0.3910 -5.0400 -2.5630 C.3 1 UNK 0.4350 7 F -0.3080 -4.7920 -1.3770 F 1 UNK -0.1730 8 F1 -0.4010 -4.6710 -3.6560 F 1 UNK -0.1730 9 C2 0.7250 -6.5300 -2.6560 C.3 1 UNK 0.3235 10 F2 1.4230 -6.7790 -3.8420 F 1 UNK -0.2006 11 F3 1.5160 -6.9000 -1.5620 F 1 UNK -0.2006 12 H 0.4925 -0.9919 -1.3780 H 1 UNK 0.0405 13 H1 1.3806 -2.1504 -0.4177 H 1 UNK 0.0405 14 H2 -0.1571 -2.5932 -1.1193 H 1 UNK 0.0405 15 H3 0.7897 -2.3410 -3.2520 H 1 UNK 0.1475 16 H4 -0.1809 -7.0994 -2.6499 H 1 UNK 0.1102 @BOND 1 4 3 2 2 10 9 1 3 8 6 1 4 9 6 1 5 9 11 1 6 3 6 1 7 3 2 1 8 3 5 2 9 6 7 1 10 2 1 1 11 1 12 1 12 1 13 1 13 1 14 1 14 2 15 1 15 9 16 1 @MOLECULE FDBF05087 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0650 1.5020 0.0150 C.3 1 UNK -0.0390 2 C1 -0.0210 -0.0050 0.0040 C.ar 1 UNK -0.0383 3 C2 0.1280 -0.7070 1.2020 C.ar 1 UNK 0.0416 4 C3 0.1640 -2.1030 1.1930 C.ar 1 UNK -0.0493 5 C4 0.0640 -2.7870 0.0030 C.ar 1 UNK -0.0610 6 C5 -0.0790 -2.0840 -1.1970 C.ar 1 UNK -0.0615 7 C6 -0.1210 -0.6880 -1.1870 C.ar 1 UNK -0.0581 8 C7 0.2370 0.0280 2.4820 C.2 1 UNK 0.2669 9 O 0.3170 1.2420 2.4810 O.2 1 UNK -0.2681 10 N 0.2460 -0.6470 3.6470 N.am 1 UNK -0.1923 11 C8 0.3420 0.0040 4.7810 C.2 1 UNK -0.0159 12 H -0.1827 1.8627 -0.9855 H 1 UNK 0.0278 13 H1 0.8465 1.8824 0.4264 H 1 UNK 0.0278 14 H2 -0.8901 1.8304 0.6119 H 1 UNK 0.0278 15 H3 0.2656 -2.6220 2.0792 H 1 UNK 0.0625 16 H4 0.0946 -3.8185 -0.0036 H 1 UNK 0.0618 17 H5 -0.1535 -2.5963 -2.0897 H 1 UNK 0.0618 18 H6 -0.2270 -0.1686 -2.0724 H 1 UNK 0.0620 19 H7 0.3489 -0.5133 5.6740 H 1 UNK 0.0718 20 H8 0.4107 1.0337 4.7806 H 1 UNK 0.0718 @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 8 1 9 9 8 2 10 8 10 1 11 10 11 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 11 19 1 20 11 20 1 @MOLECULE FDBF05088 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2370 0.0280 2.4820 C.2 1 UNK 0.2278 2 O 0.3170 1.2420 2.4810 O.2 1 UNK -0.2773 3 N 0.2460 -0.6470 3.6470 N.am 1 UNK -0.1299 4 C1 0.3420 0.0040 4.7810 C.2 1 UNK 0.2443 5 N1 0.3520 -0.6730 5.9490 N.pl3 1 UNK -0.2208 6 H 0.1622 -0.4847 1.5895 H 1 UNK 0.1274 7 H1 0.4099 1.0338 4.7808 H 1 UNK 0.1576 8 H2 0.2872 -1.6554 5.9491 H 1 UNK 0.4354 9 H3 0.4241 -0.1843 6.8006 H 1 UNK 0.4354 @BOND 1 2 1 2 2 1 3 1 3 3 4 2 4 4 5 1 5 1 6 1 6 4 7 1 7 5 8 1 8 5 9 1 @MOLECULE FDBF05089 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.3520 -0.6730 5.9490 N.4 1 UNK 0.3856 2 O 0.4560 0.0300 7.1740 O.3 1 UNK -0.3357 3 C 0.4540 -0.8110 8.3290 C.3 1 UNK 0.0806 4 H 0.3600 -0.0094 5.1744 H 1 UNK 0.2319 5 H1 -0.5195 -1.2027 5.9339 H 1 UNK 0.2319 6 H2 1.1406 -1.3132 5.8564 H 1 UNK 0.2319 7 H3 0.5352 -0.2082 9.2093 H 1 UNK 0.0579 8 H4 1.2834 -1.4853 8.2807 H 1 UNK 0.0579 9 H5 -0.4581 -1.3694 8.3620 H 1 UNK 0.0579 @BOND 1 1 2 1 2 2 3 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 FDBF05090 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0650 1.5020 0.0150 C.3 1 UNK -0.0390 2 C1 -0.0210 -0.0050 0.0040 C.ar 1 UNK -0.0383 3 C2 0.1280 -0.7070 1.2020 C.ar 1 UNK 0.0418 4 C3 0.1640 -2.1030 1.1930 C.ar 1 UNK -0.0493 5 C4 0.0640 -2.7870 0.0030 C.ar 1 UNK -0.0610 6 C5 -0.0790 -2.0840 -1.1970 C.ar 1 UNK -0.0615 7 C6 -0.1210 -0.6880 -1.1870 C.ar 1 UNK -0.0581 8 C7 0.2370 0.0280 2.4820 C.2 1 UNK 0.2721 9 O 0.3170 1.2420 2.4810 O.2 1 UNK -0.2679 10 N 0.2460 -0.6470 3.6470 N.am 1 UNK -0.1227 11 C8 0.3420 0.0040 4.7810 C.2 1 UNK 0.2448 12 N1 0.3520 -0.6730 5.9490 N.pl3 1 UNK -0.2208 13 H -0.1827 1.8627 -0.9855 H 1 UNK 0.0278 14 H1 0.8465 1.8824 0.4264 H 1 UNK 0.0278 15 H2 -0.8901 1.8304 0.6119 H 1 UNK 0.0278 16 H3 0.2656 -2.6220 2.0792 H 1 UNK 0.0625 17 H4 0.0946 -3.8185 -0.0036 H 1 UNK 0.0618 18 H5 -0.1535 -2.5963 -2.0897 H 1 UNK 0.0618 19 H6 -0.2270 -0.1686 -2.0724 H 1 UNK 0.0620 20 H7 0.4099 1.0338 4.7808 H 1 UNK 0.1576 21 H8 0.2872 -1.6554 5.9491 H 1 UNK 0.4354 22 H9 0.4241 -0.1843 6.8006 H 1 UNK 0.4354 @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 8 1 9 9 8 2 10 8 10 1 11 10 11 2 12 11 12 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 21 12 21 1 22 12 22 1 @MOLECULE FDBF05091 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2370 0.0280 2.4820 C.2 1 UNK 0.2279 2 O 0.3170 1.2420 2.4810 O.2 1 UNK -0.2773 3 N 0.2460 -0.6470 3.6470 N.am 1 UNK -0.1265 4 C1 0.3420 0.0040 4.7810 C.2 1 UNK 0.2905 5 N1 0.3520 -0.6730 5.9490 N.4 1 UNK -0.0653 6 O1 0.4560 0.0300 7.1740 O.3 1 UNK -0.1256 7 C2 0.4540 -0.8110 8.3290 C.3 1 UNK 0.1080 8 H 0.1622 -0.4847 1.5895 H 1 UNK 0.1274 9 H1 0.4099 1.0338 4.7808 H 1 UNK 0.1621 10 H2 0.2870 -1.6554 5.9492 H 1 UNK 0.5013 11 H3 0.5352 -0.2082 9.2093 H 1 UNK 0.0591 12 H4 1.2834 -1.4853 8.2807 H 1 UNK 0.0591 13 H5 -0.4581 -1.3694 8.3620 H 1 UNK 0.0591 @BOND 1 2 1 2 2 1 3 1 3 3 4 2 4 4 5 1 5 5 6 1 6 6 7 1 7 1 8 1 8 4 9 1 9 5 10 1 10 7 11 1 11 7 12 1 12 7 13 1 @MOLECULE FDBF05092 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2370 0.0280 2.4820 C.2 1 UNK 0.2226 2 O 0.3170 1.2420 2.4810 O.2 1 UNK -0.2774 3 N 0.2460 -0.6470 3.6470 N.am 1 UNK -0.1994 4 C1 0.3420 0.0040 4.7810 C.2 1 UNK -0.0165 5 H 0.1622 -0.4847 1.5895 H 1 UNK 0.1272 6 H1 0.3489 -0.5133 5.6740 H 1 UNK 0.0718 7 H2 0.4107 1.0337 4.7806 H 1 UNK 0.0718 @BOND 1 1 2 2 2 1 3 1 3 3 4 2 4 1 5 1 5 4 6 1 6 4 7 1 @MOLECULE FDBF05093 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 P -1.6940 -2.0690 0.0070 P.3 1 UNK -0.0645 2 S -0.9890 -2.8610 -1.5260 S.3 1 UNK -0.1536 3 C -0.9760 -2.8590 1.4850 C.3 1 UNK -0.0289 4 C1 -1.5550 -2.2090 2.7430 C.3 1 UNK -0.0609 5 H -3.0645 -2.2303 0.0192 H 1 UNK 0.0685 6 H1 0.3616 -2.7021 -1.5382 H 1 UNK 0.1063 7 H2 0.0866 -2.7338 1.4757 H 1 UNK 0.0316 8 H3 -1.2123 -3.9026 1.4818 H 1 UNK 0.0316 9 H4 -1.3188 -1.1654 2.7462 H 1 UNK 0.0233 10 H5 -1.1336 -2.6728 3.6103 H 1 UNK 0.0233 11 H6 -2.6176 -2.3342 2.7523 H 1 UNK 0.0233 @BOND 1 2 1 1 2 1 3 1 3 3 4 1 4 1 5 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 @MOLECULE FDBF05094 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1550 -2.5510 0.0210 C.ar 1 UNK -0.0598 2 C1 0.3250 -3.9160 0.1830 C.ar 1 UNK -0.0363 3 C2 1.6090 -4.4580 0.1970 C.ar 1 UNK 0.0632 4 C3 2.7170 -3.6200 0.0570 C.ar 1 UNK -0.0363 5 C4 2.5370 -2.2610 -0.0990 C.ar 1 UNK -0.0598 6 C5 1.2630 -1.7250 -0.1170 C.ar 1 UNK -0.0616 7 N 1.7840 -5.8100 0.3510 N.2 1 UNK -0.2632 8 C6 2.6290 -6.4480 -0.4070 C.2 1 UNK -0.0082 9 H -0.7948 -2.1478 0.0028 H 1 UNK 0.0618 10 H1 -0.4970 -4.5302 0.2931 H 1 UNK 0.0639 11 H2 3.6696 -4.0167 0.0702 H 1 UNK 0.0639 12 H3 3.3565 -1.6424 -0.2026 H 1 UNK 0.0618 13 H4 1.1347 -0.7076 -0.2334 H 1 UNK 0.0618 14 H5 2.7604 -7.4650 -0.2909 H 1 UNK 0.0745 15 H6 3.1673 -5.9366 -1.1238 H 1 UNK 0.0745 @BOND 1 8 7 2 2 6 5 ar 3 6 1 ar 4 5 4 ar 5 1 2 ar 6 4 3 ar 7 2 3 ar 8 3 7 1 9 1 9 1 10 2 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF05095 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8450 -2.0260 3.5660 C.3 1 UNK 0.0032 2 N -1.1400 -2.1700 2.2910 N.am 1 UNK -0.2839 3 C1 -1.7460 -1.8870 1.1780 C.2 1 UNK 0.4053 4 O -1.0950 -2.0190 0.0020 O.3 1 UNK -0.4115 5 O1 -3.0280 -1.4620 1.1960 O.2 1 UNK -0.2260 6 C2 0.1550 -2.5510 0.0210 C.ar 1 UNK 0.1352 7 C3 0.3250 -3.9160 0.1830 C.ar 1 UNK 0.0062 8 C4 1.6090 -4.4580 0.1970 C.ar 1 UNK 0.0666 9 C5 2.7170 -3.6200 0.0570 C.ar 1 UNK -0.0361 10 C6 2.5370 -2.2610 -0.0990 C.ar 1 UNK -0.0563 11 C7 1.2630 -1.7250 -0.1170 C.ar 1 UNK -0.0190 12 N1 1.7840 -5.8100 0.3510 N.2 1 UNK -0.2631 13 C8 2.6290 -6.4480 -0.4070 C.2 1 UNK -0.0082 14 H -1.1923 -2.3022 4.3676 H 1 UNK 0.0427 15 H1 -2.7056 -2.6619 3.5715 H 1 UNK 0.0427 16 H2 -2.1524 -1.0087 3.6907 H 1 UNK 0.0427 17 H3 -0.2062 -2.4815 2.2775 H 1 UNK 0.1517 18 H4 -0.4970 -4.5302 0.2931 H 1 UNK 0.0676 19 H5 3.6696 -4.0167 0.0702 H 1 UNK 0.0639 20 H6 3.3565 -1.6424 -0.2026 H 1 UNK 0.0619 21 H7 1.1347 -0.7076 -0.2334 H 1 UNK 0.0654 22 H8 2.7604 -7.4650 -0.2909 H 1 UNK 0.0745 23 H9 3.1673 -5.9366 -1.1238 H 1 UNK 0.0745 @BOND 1 13 12 2 2 11 10 ar 3 11 6 ar 4 10 9 ar 5 4 6 1 6 4 3 1 7 6 7 ar 8 9 8 ar 9 7 8 ar 10 8 12 1 11 3 5 2 12 3 2 am 13 2 1 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 7 18 1 19 9 19 1 20 10 20 1 21 11 21 1 22 13 22 1 23 13 23 1 @MOLECULE FDBF05096 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1550 -2.5510 0.0210 C.ar 1 UNK -0.0598 2 C1 0.3250 -3.9160 0.1830 C.ar 1 UNK -0.0363 3 C2 1.6090 -4.4580 0.1970 C.ar 1 UNK 0.0653 4 C3 2.7170 -3.6200 0.0570 C.ar 1 UNK -0.0363 5 C4 2.5370 -2.2610 -0.0990 C.ar 1 UNK -0.0598 6 C5 1.2630 -1.7250 -0.1170 C.ar 1 UNK -0.0616 7 N 1.7840 -5.8100 0.3510 N.2 1 UNK -0.2405 8 C6 2.6290 -6.4480 -0.4070 C.2 1 UNK 0.0840 9 N1 2.8030 -7.7960 -0.2530 N.pl3 1 UNK -0.3272 10 C7 2.0390 -8.5220 0.7650 C.3 1 UNK 0.0012 11 C8 3.7530 -8.5140 -1.1060 C.3 1 UNK 0.0012 12 H -0.7948 -2.1478 0.0028 H 1 UNK 0.0618 13 H1 -0.4970 -4.5302 0.2931 H 1 UNK 0.0639 14 H2 3.6696 -4.0167 0.0702 H 1 UNK 0.0639 15 H3 3.3565 -1.6424 -0.2026 H 1 UNK 0.0618 16 H4 1.1347 -0.7076 -0.2334 H 1 UNK 0.0618 17 H5 3.1673 -5.9367 -1.1238 H 1 UNK 0.0999 18 H6 2.3050 -9.5581 0.7391 H 1 UNK 0.0428 19 H7 0.9926 -8.4174 0.5676 H 1 UNK 0.0428 20 H8 2.2615 -8.1206 1.7316 H 1 UNK 0.0428 21 H9 4.2140 -7.8263 -1.7839 H 1 UNK 0.0428 22 H10 3.2349 -9.2683 -1.6606 H 1 UNK 0.0428 23 H11 4.5040 -8.9718 -0.4967 H 1 UNK 0.0428 @BOND 1 11 9 1 2 8 9 1 3 8 7 2 4 9 10 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 3 7 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 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF05097 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0500 0.3000 0.8200 C.3 1 UNK 0.0106 2 N 0.2050 -1.1020 0.4250 N.am 1 UNK -0.2481 3 C1 0.3840 -2.0510 1.3650 C.2 1 UNK 0.2085 4 O 0.4160 -1.7440 2.5370 O.2 1 UNK -0.2789 5 C2 0.1690 -1.4430 -0.8790 C.2 1 UNK 0.2182 6 O1 0.2980 -2.6030 -1.2060 O.2 1 UNK -0.2755 7 C3 -0.0300 -0.3820 -1.9300 C.3 1 UNK 0.0127 8 H -0.0808 0.9042 -0.0533 H 1 UNK 0.0433 9 H1 0.9238 0.6205 1.3479 H 1 UNK 0.0433 10 H2 -0.8062 0.3994 1.4540 H 1 UNK 0.0433 11 H3 0.4938 -3.0388 1.0869 H 1 UNK 0.1257 12 H4 -0.0313 -0.8357 -2.8991 H 1 UNK 0.0323 13 H5 0.7651 0.3317 -1.8714 H 1 UNK 0.0323 14 H6 -0.9651 0.1115 -1.7660 H 1 UNK 0.0323 @BOND 1 7 5 1 2 6 5 2 3 5 2 am 4 2 1 1 5 2 3 am 6 3 4 2 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 FDBF05098 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0500 0.3000 0.8200 C.3 1 UNK 0.0103 2 N 0.2050 -1.1020 0.4250 N.am 1 UNK -0.2505 3 C1 0.3840 -2.0510 1.3650 C.2 1 UNK 0.2083 4 O 0.4160 -1.7440 2.5370 O.2 1 UNK -0.2789 5 C2 0.1690 -1.4430 -0.8790 C.2 1 UNK 0.2083 6 O1 0.2980 -2.6030 -1.2060 O.2 1 UNK -0.2789 7 H 0.1050 0.3785 1.8857 H 1 UNK 0.0433 8 H1 -0.8991 0.6623 0.4842 H 1 UNK 0.0433 9 H2 0.8309 0.8833 0.3786 H 1 UNK 0.0433 10 H3 0.4938 -3.0388 1.0869 H 1 UNK 0.1257 11 H4 0.0316 -0.7163 -1.5987 H 1 UNK 0.1257 @BOND 1 1 2 1 2 2 3 am 3 2 5 am 4 3 4 2 5 5 6 2 6 1 7 1 7 1 8 1 8 1 9 1 9 3 10 1 10 5 11 1 @MOLECULE FDBF05099 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0380 -0.0750 2.4300 N.2 1 UNK -0.2629 2 C 0.7780 -0.4160 3.3850 C.2 1 UNK -0.0082 3 C1 0.0220 1.4410 0.0290 C.3 1 UNK -0.0377 4 C2 -0.0020 -0.0660 0.0320 C.ar 1 UNK -0.0251 5 C3 -0.0290 -0.7610 1.2410 C.ar 1 UNK 0.0661 6 C4 -0.0560 -2.1570 1.2390 C.ar 1 UNK -0.0361 7 C5 -0.0460 -2.8420 0.0420 C.ar 1 UNK -0.0597 8 C6 -0.0140 -2.1470 -1.1590 C.ar 1 UNK -0.0614 9 C7 0.0090 -0.7590 -1.1600 C.ar 1 UNK -0.0568 10 H 0.7708 0.1001 4.2787 H 1 UNK 0.0745 11 H1 1.4322 -1.2024 3.2485 H 1 UNK 0.0745 12 H2 0.0410 1.7954 -0.9804 H 1 UNK 0.0278 13 H3 0.8945 1.7848 0.5442 H 1 UNK 0.0278 14 H4 -0.8524 1.8126 0.5211 H 1 UNK 0.0278 15 H5 -0.0834 -2.6750 2.1311 H 1 UNK 0.0639 16 H6 -0.0624 -3.8739 0.0393 H 1 UNK 0.0618 17 H7 -0.0073 -2.6630 -2.0527 H 1 UNK 0.0618 18 H8 0.0344 -0.2449 -2.0545 H 1 UNK 0.0621 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 3 4 1 5 4 5 ar 6 7 6 ar 7 6 5 ar 8 5 1 1 9 1 2 2 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 FDBF05100 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0040 -2.8260 -2.3360 O.3 1 UNK -0.4115 2 C 1.1680 -2.9320 -2.9980 C.2 1 UNK 0.4053 3 N 2.2580 -2.4670 -2.4660 N.am 1 UNK -0.2839 4 O1 1.2080 -3.5210 -4.2120 O.2 1 UNK -0.2260 5 C1 3.5300 -2.5810 -3.1840 C.3 1 UNK 0.0032 6 N1 -0.0380 -0.0750 2.4300 N.2 1 UNK -0.2629 7 C2 0.7780 -0.4160 3.3850 C.2 1 UNK -0.0082 8 C3 0.0220 1.4410 0.0290 C.3 1 UNK -0.0376 9 C4 -0.0020 -0.0660 0.0320 C.ar 1 UNK -0.0217 10 C5 -0.0290 -0.7610 1.2410 C.ar 1 UNK 0.0663 11 C6 -0.0560 -2.1570 1.2390 C.ar 1 UNK -0.0326 12 C7 -0.0460 -2.8420 0.0420 C.ar 1 UNK -0.0172 13 C8 -0.0140 -2.1470 -1.1590 C.ar 1 UNK 0.1336 14 C9 0.0090 -0.7590 -1.1600 C.ar 1 UNK -0.0143 15 H 2.2294 -2.0380 -1.5804 H 1 UNK 0.1517 16 H1 3.3678 -3.0710 -4.1213 H 1 UNK 0.0427 17 H2 4.2204 -3.1511 -2.5982 H 1 UNK 0.0427 18 H3 3.9307 -1.6041 -3.3569 H 1 UNK 0.0427 19 H4 0.7708 0.1001 4.2787 H 1 UNK 0.0745 20 H5 1.4322 -1.2024 3.2485 H 1 UNK 0.0745 21 H6 0.0410 1.7954 -0.9804 H 1 UNK 0.0278 22 H7 0.8945 1.7848 0.5442 H 1 UNK 0.0278 23 H8 -0.8524 1.8126 0.5211 H 1 UNK 0.0278 24 H9 -0.0834 -2.6750 2.1311 H 1 UNK 0.0640 25 H10 -0.0624 -3.8739 0.0393 H 1 UNK 0.0655 26 H11 0.0344 -0.2449 -2.0545 H 1 UNK 0.0658 @BOND 1 4 2 2 2 5 3 1 3 2 3 am 4 2 1 1 5 1 13 1 6 14 13 ar 7 14 9 ar 8 13 12 ar 9 8 9 1 10 9 10 ar 11 12 11 ar 12 11 10 ar 13 10 6 1 14 6 7 2 15 3 15 1 16 5 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 23 8 23 1 24 11 24 1 25 12 25 1 26 14 26 1 @MOLECULE FDBF05101 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8230 0.3160 4.5410 N.pl3 1 UNK -0.3272 2 C -0.0470 1.4840 4.7030 C.3 1 UNK 0.0012 3 C1 1.7420 -0.0680 5.6150 C.3 1 UNK 0.0012 4 N1 -0.0380 -0.0750 2.4300 N.2 1 UNK -0.2402 5 C2 0.7780 -0.4160 3.3850 C.2 1 UNK 0.0840 6 C3 0.0220 1.4410 0.0290 C.3 1 UNK -0.0377 7 C4 -0.0020 -0.0660 0.0320 C.ar 1 UNK -0.0251 8 C5 -0.0290 -0.7610 1.2410 C.ar 1 UNK 0.0682 9 C6 -0.0560 -2.1570 1.2390 C.ar 1 UNK -0.0360 10 C7 -0.0460 -2.8420 0.0420 C.ar 1 UNK -0.0597 11 C8 -0.0140 -2.1470 -1.1590 C.ar 1 UNK -0.0614 12 C9 0.0090 -0.7590 -1.1600 C.ar 1 UNK -0.0568 13 H -0.6436 1.6090 3.8236 H 1 UNK 0.0428 14 H1 0.5527 2.3572 4.8543 H 1 UNK 0.0428 15 H2 -0.6853 1.3387 5.5494 H 1 UNK 0.0428 16 H3 2.2917 -0.9374 5.3202 H 1 UNK 0.0428 17 H4 1.1838 -0.2828 6.5022 H 1 UNK 0.0428 18 H5 2.4218 0.7357 5.8071 H 1 UNK 0.0428 19 H6 1.3911 -1.2382 3.2708 H 1 UNK 0.0999 20 H7 0.0410 1.7954 -0.9804 H 1 UNK 0.0278 21 H8 0.8945 1.7848 0.5442 H 1 UNK 0.0278 22 H9 -0.8524 1.8126 0.5211 H 1 UNK 0.0278 23 H10 -0.0834 -2.6750 2.1311 H 1 UNK 0.0639 24 H11 -0.0624 -3.8739 0.0393 H 1 UNK 0.0618 25 H12 -0.0073 -2.6630 -2.0527 H 1 UNK 0.0618 26 H13 0.0344 -0.2449 -2.0545 H 1 UNK 0.0621 @BOND 1 12 11 ar 2 12 7 ar 3 11 10 ar 4 6 7 1 5 7 8 ar 6 10 9 ar 7 9 8 ar 8 8 4 1 9 4 5 2 10 5 1 1 11 1 2 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 5 19 1 20 6 20 1 21 6 21 1 22 6 22 1 23 9 23 1 24 10 24 1 25 11 25 1 26 12 26 1 @MOLECULE FDBF05102 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3460 -2.0320 -3.0410 C.ar 1 UNK 0.0517 2 C1 0.4880 -1.7420 -4.0950 C.ar 1 UNK 0.0621 3 C2 0.8940 -0.8820 -5.0980 C.ar 1 UNK -0.0416 4 C3 2.1560 -0.3200 -5.0580 C.ar 1 UNK -0.0603 5 C4 3.0140 -0.6110 -4.0140 C.ar 1 UNK -0.0599 6 C5 2.6130 -1.4650 -3.0050 C.ar 1 UNK -0.0391 7 Cl -1.0970 -2.4490 -4.1450 Cl 1 UNK -0.0816 8 C6 0.3140 -2.4090 -0.9300 C.2 1 UNK 0.2042 9 O -0.0410 -3.1600 -0.0460 O.2 1 UNK -0.2792 10 N 0.9360 -2.8990 -2.0210 N.am 1 UNK -0.2869 11 H 0.2546 -0.6595 -5.8769 H 1 UNK 0.0633 12 H1 2.4587 0.3188 -5.8098 H 1 UNK 0.0618 13 H2 3.9557 -0.1896 -3.9883 H 1 UNK 0.0618 14 H3 3.2540 -1.6813 -2.2257 H 1 UNK 0.0636 15 H4 0.1399 -1.3952 -0.8469 H 1 UNK 0.1255 16 H5 1.1019 -3.8662 -2.1005 H 1 UNK 0.1546 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 7 2 1 5 2 1 ar 6 5 6 ar 7 1 6 ar 8 1 10 1 9 10 8 am 10 8 9 2 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 10 16 1 @MOLECULE FDBF05103 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9120 0.8630 0.6370 C.3 1 UNK -0.0648 2 C1 -0.6540 -0.6400 0.5130 C.3 1 UNK -0.0477 3 C2 0.0600 -0.9280 -0.8090 C.3 1 UNK 0.0235 4 C3 0.3140 -2.4090 -0.9300 C.2 1 UNK 0.2105 5 O -0.0410 -3.1600 -0.0460 O.2 1 UNK -0.2760 6 N 0.9360 -2.8990 -2.0210 N.am 1 UNK -0.3293 7 H -1.4114 1.0641 1.5617 H 1 UNK 0.0230 8 H1 -1.5251 1.1880 -0.1775 H 1 UNK 0.0230 9 H2 0.0200 1.3880 0.6135 H 1 UNK 0.0230 10 H3 -0.0409 -0.9650 1.3275 H 1 UNK 0.0267 11 H4 -1.5862 -1.1648 0.5364 H 1 UNK 0.0267 12 H5 -0.5531 -0.6034 -1.6237 H 1 UNK 0.0358 13 H6 0.9920 -0.4029 -0.8331 H 1 UNK 0.0358 14 H7 1.2242 -2.2897 -2.7386 H 1 UNK 0.1449 15 H8 1.1020 -3.8662 -2.1002 H 1 UNK 0.1449 @BOND 1 6 4 am 2 4 3 1 3 4 5 2 4 3 2 1 5 2 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 3 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF05104 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3460 -2.0320 -3.0410 C.ar 1 UNK 0.0541 2 C1 0.4880 -1.7420 -4.0950 C.ar 1 UNK 0.0623 3 C2 0.8940 -0.8820 -5.0980 C.ar 1 UNK -0.0416 4 C3 2.1560 -0.3200 -5.0580 C.ar 1 UNK -0.0603 5 C4 3.0140 -0.6110 -4.0140 C.ar 1 UNK -0.0599 6 C5 2.6130 -1.4650 -3.0050 C.ar 1 UNK -0.0389 7 Cl -1.0970 -2.4490 -4.1450 Cl 1 UNK -0.0816 8 C6 0.3140 -2.4090 -0.9300 C.2 1 UNK 0.2065 9 O -0.0410 -3.1600 -0.0460 O.2 1 UNK -0.2790 10 N 0.9360 -2.8990 -2.0210 N.am 1 UNK -0.2757 11 C7 1.1830 -4.3380 -2.1390 C.3 1 UNK 0.0081 12 H 0.2546 -0.6595 -5.8769 H 1 UNK 0.0633 13 H1 2.4587 0.3188 -5.8098 H 1 UNK 0.0618 14 H2 3.9557 -0.1896 -3.9883 H 1 UNK 0.0618 15 H3 3.2540 -1.6813 -2.2257 H 1 UNK 0.0637 16 H4 0.1399 -1.3952 -0.8469 H 1 UNK 0.1257 17 H5 1.6824 -4.5395 -3.0636 H 1 UNK 0.0432 18 H6 0.2509 -4.8630 -2.1153 H 1 UNK 0.0432 19 H7 1.7961 -4.6626 -1.3243 H 1 UNK 0.0432 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 7 2 1 5 2 1 ar 6 5 6 ar 7 1 6 ar 8 1 10 1 9 11 10 1 10 10 8 am 11 8 9 2 12 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 8 16 1 17 11 17 1 18 11 18 1 19 11 19 1 @MOLECULE FDBF05105 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3460 -2.0320 -3.0410 C.ar 1 UNK 0.0519 2 C1 0.4880 -1.7420 -4.0950 C.ar 1 UNK 0.0621 3 C2 0.8940 -0.8820 -5.0980 C.ar 1 UNK -0.0416 4 C3 2.1560 -0.3200 -5.0580 C.ar 1 UNK -0.0603 5 C4 3.0140 -0.6110 -4.0140 C.ar 1 UNK -0.0599 6 C5 2.6130 -1.4650 -3.0050 C.ar 1 UNK -0.0390 7 Cl -1.0970 -2.4490 -4.1450 Cl 1 UNK -0.0816 8 C6 0.0600 -0.9280 -0.8090 C.3 1 UNK 0.0125 9 C7 0.3140 -2.4090 -0.9300 C.2 1 UNK 0.2141 10 O -0.0410 -3.1600 -0.0460 O.2 1 UNK -0.2758 11 N 0.9360 -2.8990 -2.0210 N.am 1 UNK -0.2845 12 H 0.2546 -0.6595 -5.8769 H 1 UNK 0.0633 13 H1 2.4587 0.3188 -5.8098 H 1 UNK 0.0618 14 H2 3.9557 -0.1896 -3.9883 H 1 UNK 0.0618 15 H3 3.2540 -1.6813 -2.2257 H 1 UNK 0.0636 16 H4 0.4391 -0.4291 -1.6763 H 1 UNK 0.0323 17 H5 0.5529 -0.5517 0.0630 H 1 UNK 0.0323 18 H6 -0.9923 -0.7521 -0.7278 H 1 UNK 0.0323 19 H7 1.1019 -3.8662 -2.1005 H 1 UNK 0.1548 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 7 2 1 5 2 1 ar 6 5 6 ar 7 1 6 ar 8 1 11 1 9 11 9 am 10 9 8 1 11 9 10 2 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 11 19 1 @MOLECULE FDBF05106 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9120 0.8630 0.6370 C.3 1 UNK -0.0648 2 C1 -0.6540 -0.6400 0.5130 C.3 1 UNK -0.0476 3 C2 0.0600 -0.9280 -0.8090 C.3 1 UNK 0.0237 4 C3 0.3140 -2.4090 -0.9300 C.2 1 UNK 0.2128 5 O -0.0410 -3.1600 -0.0460 O.2 1 UNK -0.2758 6 N 0.9360 -2.8990 -2.0210 N.am 1 UNK -0.3184 7 C4 1.1830 -4.3380 -2.1390 C.3 1 UNK 0.0001 8 H -1.4114 1.0641 1.5617 H 1 UNK 0.0230 9 H1 -1.5251 1.1880 -0.1775 H 1 UNK 0.0230 10 H2 0.0200 1.3880 0.6135 H 1 UNK 0.0230 11 H3 -0.0409 -0.9650 1.3275 H 1 UNK 0.0267 12 H4 -1.5862 -1.1648 0.5364 H 1 UNK 0.0267 13 H5 -0.5531 -0.6034 -1.6237 H 1 UNK 0.0358 14 H6 0.9920 -0.4029 -0.8331 H 1 UNK 0.0358 15 H7 1.2243 -2.2896 -2.7385 H 1 UNK 0.1484 16 H8 0.8039 -4.8372 -1.2719 H 1 UNK 0.0426 17 H9 2.2353 -4.5138 -2.2202 H 1 UNK 0.0426 18 H10 0.6902 -4.7141 -3.0111 H 1 UNK 0.0426 @BOND 1 7 6 1 2 6 4 am 3 4 3 1 4 4 5 2 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 3 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF05107 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9120 0.8630 0.6370 C.3 1 UNK -0.0648 2 C1 -0.6540 -0.6400 0.5130 C.3 1 UNK -0.0476 3 C2 1.3460 -2.0320 -3.0410 C.ar 1 UNK 0.0519 4 C3 0.4880 -1.7420 -4.0950 C.ar 1 UNK 0.0621 5 C4 0.8940 -0.8820 -5.0980 C.ar 1 UNK -0.0416 6 C5 2.1560 -0.3200 -5.0580 C.ar 1 UNK -0.0603 7 C6 3.0140 -0.6110 -4.0140 C.ar 1 UNK -0.0599 8 C7 2.6130 -1.4650 -3.0050 C.ar 1 UNK -0.0390 9 Cl -1.0970 -2.4490 -4.1450 Cl 1 UNK -0.0816 10 C8 0.0600 -0.9280 -0.8090 C.3 1 UNK 0.0240 11 C9 0.3140 -2.4090 -0.9300 C.2 1 UNK 0.2172 12 O -0.0410 -3.1600 -0.0460 O.2 1 UNK -0.2755 13 N 0.9360 -2.8990 -2.0210 N.am 1 UNK -0.2843 14 H -1.4114 1.0641 1.5617 H 1 UNK 0.0230 15 H1 -1.5251 1.1880 -0.1775 H 1 UNK 0.0230 16 H2 0.0200 1.3880 0.6135 H 1 UNK 0.0230 17 H3 -0.0409 -0.9650 1.3275 H 1 UNK 0.0267 18 H4 -1.5862 -1.1648 0.5364 H 1 UNK 0.0267 19 H5 0.2546 -0.6595 -5.8769 H 1 UNK 0.0633 20 H6 2.4587 0.3188 -5.8098 H 1 UNK 0.0618 21 H7 3.9557 -0.1896 -3.9883 H 1 UNK 0.0618 22 H8 3.2540 -1.6813 -2.2257 H 1 UNK 0.0636 23 H9 -0.5531 -0.6034 -1.6237 H 1 UNK 0.0358 24 H10 0.9920 -0.4029 -0.8331 H 1 UNK 0.0358 25 H11 1.1019 -3.8662 -2.1005 H 1 UNK 0.1548 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 9 4 1 5 4 3 ar 6 7 8 ar 7 3 8 ar 8 3 13 1 9 13 11 am 10 11 10 1 11 11 12 2 12 10 2 1 13 2 1 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 6 20 1 21 7 21 1 22 8 22 1 23 10 23 1 24 10 24 1 25 13 25 1 @MOLECULE FDBF05108 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3460 -2.0320 -3.0410 C.ar 1 UNK 0.0543 2 C1 0.4880 -1.7420 -4.0950 C.ar 1 UNK 0.0623 3 C2 0.8940 -0.8820 -5.0980 C.ar 1 UNK -0.0416 4 C3 2.1560 -0.3200 -5.0580 C.ar 1 UNK -0.0603 5 C4 3.0140 -0.6110 -4.0140 C.ar 1 UNK -0.0599 6 C5 2.6130 -1.4650 -3.0050 C.ar 1 UNK -0.0389 7 Cl -1.0970 -2.4490 -4.1450 Cl 1 UNK -0.0816 8 C6 0.0600 -0.9280 -0.8090 C.3 1 UNK 0.0127 9 C7 0.3140 -2.4090 -0.9300 C.2 1 UNK 0.2165 10 O -0.0410 -3.1600 -0.0460 O.2 1 UNK -0.2756 11 N 0.9360 -2.8990 -2.0210 N.am 1 UNK -0.2733 12 C8 1.1830 -4.3380 -2.1390 C.3 1 UNK 0.0083 13 H 0.2546 -0.6595 -5.8769 H 1 UNK 0.0633 14 H1 2.4587 0.3188 -5.8098 H 1 UNK 0.0618 15 H2 3.9557 -0.1896 -3.9883 H 1 UNK 0.0618 16 H3 3.2540 -1.6813 -2.2257 H 1 UNK 0.0637 17 H4 0.4391 -0.4291 -1.6763 H 1 UNK 0.0323 18 H5 0.5529 -0.5517 0.0630 H 1 UNK 0.0323 19 H6 -0.9923 -0.7521 -0.7278 H 1 UNK 0.0323 20 H7 1.6824 -4.5395 -3.0636 H 1 UNK 0.0433 21 H8 0.2509 -4.8630 -2.1153 H 1 UNK 0.0433 22 H9 1.7961 -4.6626 -1.3243 H 1 UNK 0.0433 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 7 2 1 5 2 1 ar 6 5 6 ar 7 1 6 ar 8 1 11 1 9 12 11 1 10 11 9 am 11 9 8 1 12 9 10 2 13 3 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 12 20 1 21 12 21 1 22 12 22 1 @MOLECULE FDBF05109 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.7260 -4.7590 -1.2820 S.3 1 UNK -0.1588 2 C 1.3460 -2.0320 -3.0410 C.ar 1 UNK 0.0552 3 C1 0.4880 -1.7420 -4.0950 C.ar 1 UNK 0.0623 4 C2 0.8940 -0.8820 -5.0980 C.ar 1 UNK -0.0416 5 C3 2.1560 -0.3200 -5.0580 C.ar 1 UNK -0.0603 6 C4 3.0140 -0.6110 -4.0140 C.ar 1 UNK -0.0599 7 C5 2.6130 -1.4650 -3.0050 C.ar 1 UNK -0.0388 8 Cl -1.0970 -2.4490 -4.1450 Cl 1 UNK -0.0816 9 C6 0.3140 -2.4090 -0.9300 C.2 1 UNK 0.2075 10 O -0.0410 -3.1600 -0.0460 O.2 1 UNK -0.2789 11 N 0.9360 -2.8990 -2.0210 N.am 1 UNK -0.2631 12 C7 1.1830 -4.3380 -2.1390 C.3 1 UNK 0.0625 13 H 2.9554 -6.0950 -1.3915 H 1 UNK 0.1032 14 H1 0.2546 -0.6595 -5.8769 H 1 UNK 0.0633 15 H2 2.4587 0.3188 -5.8098 H 1 UNK 0.0618 16 H3 3.9557 -0.1896 -3.9883 H 1 UNK 0.0618 17 H4 3.2540 -1.6813 -2.2257 H 1 UNK 0.0637 18 H5 0.1399 -1.3952 -0.8469 H 1 UNK 0.1257 19 H6 1.2655 -4.6022 -3.1726 H 1 UNK 0.0580 20 H7 0.3710 -4.8767 -1.6970 H 1 UNK 0.0580 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 8 3 1 5 3 2 ar 6 6 7 ar 7 2 7 ar 8 2 11 1 9 12 11 1 10 12 1 1 11 11 9 am 12 9 10 2 13 1 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 12 19 1 20 12 20 1 @MOLECULE FDBF05110 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.7260 -4.7590 -1.2820 S.3 1 UNK -0.1588 2 C 0.0600 -0.9280 -0.8090 C.3 1 UNK 0.0127 3 C1 0.3140 -2.4090 -0.9300 C.2 1 UNK 0.2174 4 O -0.0410 -3.1600 -0.0460 O.2 1 UNK -0.2755 5 N 0.9360 -2.8990 -2.0210 N.am 1 UNK -0.2607 6 C2 1.1830 -4.3380 -2.1390 C.3 1 UNK 0.0628 7 C3 1.3460 -2.0320 -3.0410 C.ar 1 UNK 0.0554 8 C4 0.4880 -1.7420 -4.0950 C.ar 1 UNK 0.0624 9 C5 0.8940 -0.8820 -5.0980 C.ar 1 UNK -0.0416 10 C6 2.1560 -0.3200 -5.0580 C.ar 1 UNK -0.0603 11 C7 3.0140 -0.6110 -4.0140 C.ar 1 UNK -0.0599 12 C8 2.6130 -1.4650 -3.0050 C.ar 1 UNK -0.0388 13 Cl -1.0970 -2.4490 -4.1450 Cl 1 UNK -0.0816 14 H 2.9554 -6.0950 -1.3915 H 1 UNK 0.1032 15 H1 0.4391 -0.4291 -1.6763 H 1 UNK 0.0323 16 H2 0.5529 -0.5517 0.0630 H 1 UNK 0.0323 17 H3 -0.9923 -0.7521 -0.7278 H 1 UNK 0.0323 18 H4 1.2655 -4.6022 -3.1726 H 1 UNK 0.0580 19 H5 0.3710 -4.8767 -1.6970 H 1 UNK 0.0580 20 H6 0.2546 -0.6595 -5.8769 H 1 UNK 0.0633 21 H7 2.4587 0.3188 -5.8098 H 1 UNK 0.0618 22 H8 3.9557 -0.1896 -3.9883 H 1 UNK 0.0618 23 H9 3.2540 -1.6813 -2.2257 H 1 UNK 0.0637 @BOND 1 9 10 ar 2 9 8 ar 3 10 11 ar 4 13 8 1 5 8 7 ar 6 11 12 ar 7 7 12 ar 8 7 5 1 9 6 5 1 10 6 1 1 11 5 3 am 12 3 2 1 13 3 4 2 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 9 20 1 21 10 21 1 22 11 22 1 23 12 23 1 @MOLECULE FDBF05111 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4230 -2.8090 -1.7660 N.2 1 UNK -0.1644 2 C -0.8980 -3.6620 -0.9000 C.2 1 UNK 0.1382 3 S -2.2570 -4.7950 -0.8320 S.3 1 UNK -0.0878 4 C1 -2.2320 -4.5970 0.9710 C.3 1 UNK 0.0527 5 S1 -0.4750 -4.1980 0.7340 S.3 1 UNK -0.0878 6 C2 0.0990 1.3580 0.3890 C.3 1 UNK -0.0410 7 C3 0.1530 -0.1650 0.2570 C.3 1 UNK 0.0558 8 O 0.6830 -0.5140 -1.0230 O.3 1 UNK -0.2910 9 P 0.9890 -2.0330 -1.4620 P.3 1 UNK 0.4551 10 O1 1.7080 -2.7260 -0.3690 O.3 1 UNK -0.3066 11 O2 1.9000 -2.0350 -2.7890 O.2 1 UNK -0.2324 12 H -2.4264 -5.4879 1.5309 H 1 UNK 0.0497 13 H1 -2.9109 -3.9614 1.5001 H 1 UNK 0.0497 14 H2 -0.2980 1.6191 1.3477 H 1 UNK 0.0252 15 H3 -0.5286 1.7605 -0.3785 H 1 UNK 0.0252 16 H4 1.0858 1.7598 0.2901 H 1 UNK 0.0252 17 H5 0.7805 -0.5674 1.0246 H 1 UNK 0.0563 18 H6 -0.8338 -0.5666 0.3558 H 1 UNK 0.0563 19 H7 1.8927 -3.6410 -0.6327 H 1 UNK 0.2216 @BOND 1 11 9 2 2 1 9 1 3 1 2 2 4 9 8 1 5 9 10 1 6 8 7 1 7 2 3 1 8 2 5 1 9 3 5 1 10 3 4 1 11 7 6 1 12 5 4 1 13 4 12 1 14 4 13 1 15 6 14 1 16 6 15 1 17 6 16 1 18 7 17 1 19 7 18 1 20 10 19 1 @MOLECULE FDBF05112 8 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4230 -2.8090 -1.7660 N.2 1 UNK -0.2869 2 C -0.8980 -3.6620 -0.9000 C.2 1 UNK 0.1240 3 S -2.2570 -4.7950 -0.8320 S.3 1 UNK -0.0885 4 C1 -2.2320 -4.5970 0.9710 C.3 1 UNK 0.0527 5 S1 -0.4750 -4.1980 0.7340 S.3 1 UNK -0.0885 6 H -0.8636 -2.6971 -2.6393 H 1 UNK 0.1879 7 H1 -2.4264 -5.4879 1.5309 H 1 UNK 0.0497 8 H2 -2.9109 -3.9614 1.5001 H 1 UNK 0.0497 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 3 4 1 5 4 5 1 6 3 5 1 7 1 6 1 8 4 7 1 9 4 8 1 @MOLECULE FDBF05113 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9920 4.0890 0.6270 C.3 1 UNK 0.1495 2 O 6.2360 5.3160 1.3630 O.3 1 UNK -0.4589 3 C1 5.2350 5.7750 2.1310 C.2 1 UNK 0.2947 4 O1 4.1900 5.1710 2.1860 O.2 1 UNK -0.2546 5 C2 8.6590 3.6180 -1.8230 C.ar 1 UNK 0.0922 6 O2 7.4810 4.1290 -1.4280 O.2 1 UNK -0.4644 7 C3 7.2180 3.7300 -0.1730 C.ar 1 UNK 0.1421 8 C4 8.2380 2.9620 0.2520 C.ar 1 UNK -0.0173 9 C5 9.1660 2.8900 -0.8120 C.ar 1 UNK -0.0235 10 H 5.7706 3.2991 1.3140 H 1 UNK 0.0780 11 H1 5.1630 4.2292 -0.0348 H 1 UNK 0.0780 12 H2 5.3581 6.6437 2.6744 H 1 UNK 0.1512 13 H3 9.0999 3.7599 -2.7452 H 1 UNK 0.1029 14 H4 8.3259 2.5122 1.1766 H 1 UNK 0.0653 15 H5 10.0614 2.3769 -0.8129 H 1 UNK 0.0649 @BOND 1 5 6 ar 2 5 9 ar 3 6 7 ar 4 9 8 ar 5 7 8 ar 6 7 1 1 7 1 2 1 8 2 3 1 9 3 4 2 10 1 10 1 11 1 11 1 12 3 12 1 13 5 13 1 14 8 14 1 15 9 15 1 @MOLECULE FDBF05114 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.6590 3.6180 -1.8230 C.ar 1 UNK 0.1165 2 O 7.4810 4.1290 -1.4280 O.2 1 UNK -0.4669 3 C1 7.2180 3.7300 -0.1730 C.ar 1 UNK 0.0921 4 C2 8.2380 2.9620 0.2520 C.ar 1 UNK -0.0236 5 C3 9.1660 2.8900 -0.8120 C.ar 1 UNK -0.0198 6 C4 9.3050 3.8290 -3.1680 C.3 1 UNK 0.0669 7 C5 8.5120 1.9330 -4.8340 C.1 1 UNK -0.1187 8 C6 8.8640 2.7740 -4.0950 C.1 1 UNK -0.0978 9 H 6.3762 3.9715 0.3730 H 1 UNK 0.1029 10 H1 8.3259 2.5122 1.1766 H 1 UNK 0.0649 11 H2 10.0614 2.3769 -0.8129 H 1 UNK 0.0652 12 H3 9.0202 4.7853 -3.5544 H 1 UNK 0.0477 13 H4 10.3691 3.7894 -3.0628 H 1 UNK 0.0477 14 H5 8.2139 1.2207 -5.4599 H 1 UNK 0.1228 @BOND 1 7 8 3 2 8 6 1 3 6 1 1 4 1 2 ar 5 1 5 ar 6 2 3 ar 7 5 4 ar 8 3 4 ar 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF05115 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9920 4.0890 0.6270 C.3 1 UNK 0.1495 2 O 6.2360 5.3160 1.3630 O.3 1 UNK -0.4589 3 C1 5.2350 5.7750 2.1310 C.2 1 UNK 0.2947 4 O1 4.1900 5.1710 2.1860 O.2 1 UNK -0.2546 5 C2 8.6590 3.6180 -1.8230 C.ar 1 UNK 0.1024 6 O2 7.4810 4.1290 -1.4280 O.2 1 UNK -0.4614 7 C3 7.2180 3.7300 -0.1730 C.ar 1 UNK 0.1425 8 C4 8.2380 2.9620 0.2520 C.ar 1 UNK -0.0170 9 C5 9.1660 2.8900 -0.8120 C.ar 1 UNK -0.0206 10 C6 9.3050 3.8290 -3.1680 C.3 1 UNK -0.0064 11 H 5.7706 3.2991 1.3140 H 1 UNK 0.0780 12 H1 5.1630 4.2292 -0.0348 H 1 UNK 0.0780 13 H2 5.3581 6.6437 2.6744 H 1 UNK 0.1512 14 H3 8.3259 2.5122 1.1766 H 1 UNK 0.0653 15 H4 10.0614 2.3769 -0.8129 H 1 UNK 0.0652 16 H5 8.6770 4.4503 -3.7718 H 1 UNK 0.0308 17 H6 9.4413 2.8837 -3.6504 H 1 UNK 0.0308 18 H7 10.2554 4.3028 -3.0368 H 1 UNK 0.0308 @BOND 1 10 5 1 2 5 6 ar 3 5 9 ar 4 6 7 ar 5 9 8 ar 6 7 8 ar 7 7 1 1 8 1 2 1 9 2 3 1 10 3 4 2 11 1 11 1 12 1 12 1 13 3 13 1 14 8 14 1 15 9 15 1 16 10 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF05116 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.8430 -3.9760 1.9190 O.3 1 UNK -0.4537 2 C -7.1600 -2.9130 2.3830 C.2 1 UNK 0.3998 3 O1 -7.6130 -2.2500 3.2960 O.2 1 UNK -0.2265 4 N -5.9730 -2.5830 1.8360 N.am 1 UNK -0.2842 5 C1 -5.2810 -1.3660 2.2660 C.3 1 UNK 0.0032 6 C2 -9.1650 -4.2050 2.4770 C.3 1 UNK 0.0833 7 H -5.5711 -3.1603 1.1472 H 1 UNK 0.1517 8 H1 -5.8630 -0.8704 3.0147 H 1 UNK 0.0427 9 H2 -5.1500 -0.7149 1.4271 H 1 UNK 0.0427 10 H3 -4.3244 -1.6236 2.6704 H 1 UNK 0.0427 11 H4 -9.5966 -5.0743 2.0265 H 1 UNK 0.0661 12 H5 -9.7865 -3.3562 2.2817 H 1 UNK 0.0661 13 H6 -9.0854 -4.3532 3.5337 H 1 UNK 0.0661 @BOND 1 4 5 1 2 4 2 am 3 1 2 1 4 1 6 1 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 FDBF05117 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6630 -6.7470 3.4410 C.3 1 UNK -0.0358 2 C1 -1.2300 -4.0910 2.2670 C.2 1 UNK -0.0549 3 C2 -2.5920 -4.6980 2.4860 C.2 1 UNK -0.0438 4 C3 -2.4850 -5.8780 3.0800 C.2 1 UNK -0.0009 5 C4 -1.0970 -6.2390 3.3450 C.2 1 UNK 0.1821 6 C5 -0.2270 -5.1100 2.8360 C.2 1 UNK -0.0144 7 O -0.7100 -7.2590 3.8770 O.2 1 UNK -0.2876 8 C6 -3.8940 -4.0540 2.0850 C.3 1 UNK -0.0393 9 H -4.5689 -6.2614 3.1435 H 1 UNK 0.0279 10 H1 -3.6759 -6.9090 4.4986 H 1 UNK 0.0279 11 H2 -3.5802 -7.6873 2.9372 H 1 UNK 0.0279 12 H3 -1.0150 -3.1823 1.8275 H 1 UNK 0.0621 13 H4 0.8022 -5.0397 2.8641 H 1 UNK 0.0656 14 H5 -3.6973 -3.1076 1.6261 H 1 UNK 0.0278 15 H6 -4.5028 -3.9098 2.9530 H 1 UNK 0.0278 16 H7 -4.4063 -4.6873 1.3912 H 1 UNK 0.0278 @BOND 1 8 3 1 2 2 3 1 3 2 6 2 4 3 4 2 5 6 5 1 6 4 5 1 7 4 1 1 8 5 7 2 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF05118 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6630 -6.7470 3.4410 C.3 1 UNK 0.0345 2 C1 -1.2300 -4.0910 2.2670 C.2 1 UNK -0.0548 3 C2 -2.5920 -4.6980 2.4860 C.2 1 UNK -0.0431 4 C3 -2.4850 -5.8780 3.0800 C.2 1 UNK 0.0094 5 C4 -1.0970 -6.2390 3.3450 C.2 1 UNK 0.1828 6 C5 -0.2270 -5.1100 2.8360 C.2 1 UNK -0.0144 7 O -0.7100 -7.2590 3.8770 O.2 1 UNK -0.2876 8 C6 -3.8940 -4.0540 2.0850 C.3 1 UNK -0.0393 9 C7 -3.9000 -7.7520 2.3430 C.ar 1 UNK 0.1093 10 O1 -4.6940 -7.5750 1.2740 O.2 1 UNK -0.4675 11 C8 -4.6620 -8.6750 0.5050 C.ar 1 UNK 0.0921 12 C9 -3.8490 -9.5760 1.0860 C.ar 1 UNK -0.0236 13 C10 -3.3580 -8.9800 2.2710 C.ar 1 UNK -0.0204 14 H -3.4598 -7.2608 4.3573 H 1 UNK 0.0393 15 H1 -4.5337 -6.1366 3.5603 H 1 UNK 0.0393 16 H2 -1.0150 -3.1823 1.8275 H 1 UNK 0.0621 17 H3 0.8022 -5.0397 2.8641 H 1 UNK 0.0656 18 H4 -3.6973 -3.1076 1.6261 H 1 UNK 0.0278 19 H5 -4.5028 -3.9098 2.9530 H 1 UNK 0.0278 20 H6 -4.4063 -4.6873 1.3912 H 1 UNK 0.0278 21 H7 -5.1740 -8.8071 -0.3812 H 1 UNK 0.1029 22 H8 -3.6264 -10.5204 0.7345 H 1 UNK 0.0649 23 H9 -2.7082 -9.4062 2.9501 H 1 UNK 0.0652 @BOND 1 11 12 ar 2 11 10 ar 3 12 13 ar 4 10 9 ar 5 8 3 1 6 2 3 1 7 2 6 2 8 13 9 ar 9 9 1 1 10 3 4 2 11 6 5 1 12 4 5 1 13 4 1 1 14 5 7 2 15 1 14 1 16 1 15 1 17 2 16 1 18 6 17 1 19 8 18 1 20 8 19 1 21 8 20 1 22 11 21 1 23 12 22 1 24 13 23 1 @MOLECULE FDBF05119 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6250 -2.2040 -3.0030 C.2 1 UNK -0.0687 2 C1 5.8000 -3.4840 -3.2290 C.2 1 UNK 0.0009 3 Cl 4.5010 -4.4360 -3.8780 Cl 1 UNK -0.0923 4 C2 5.6190 -0.0180 -4.9580 C.3 1 UNK -0.0587 5 C3 4.2840 -0.4180 -4.3270 C.3 1 UNK -0.0195 6 C4 4.0870 -0.1180 -2.8400 C.3 1 UNK 0.0110 7 C5 4.2980 -1.5590 -3.3080 C.3 1 UNK -0.0076 8 C6 3.0610 -0.2990 -5.2400 C.3 1 UNK -0.0587 9 C7 5.2240 0.5490 -2.1080 C.2 1 UNK 0.0459 10 O 5.3580 1.7480 -2.1650 O.co2 1 UNK -0.5495 11 O1 6.0860 -0.1900 -1.3930 O.co2 1 UNK -0.5495 12 H 6.3966 -1.6384 -2.6161 H 1 UNK 0.0584 13 H1 6.7095 -3.9252 -3.0212 H 1 UNK 0.0743 14 H2 5.6181 -0.2853 -5.9941 H 1 UNK 0.0235 15 H3 6.4164 -0.5278 -4.4589 H 1 UNK 0.0235 16 H4 5.7563 1.0388 -4.8624 H 1 UNK 0.0235 17 H5 3.3428 0.3892 -2.2622 H 1 UNK 0.0372 18 H6 3.7626 -2.4783 -3.1929 H 1 UNK 0.0355 19 H7 3.3419 -0.5351 -6.2451 H 1 UNK 0.0235 20 H8 2.6827 0.7011 -5.2010 H 1 UNK 0.0235 21 H9 2.3035 -0.9799 -4.9121 H 1 UNK 0.0235 @BOND 1 8 5 1 2 4 5 1 3 5 7 1 4 5 6 1 5 3 2 1 6 7 1 1 7 7 6 1 8 2 1 2 9 6 9 1 10 10 9 ar 11 9 11 ar 12 1 12 1 13 2 13 1 14 4 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 8 21 1 @MOLECULE FDBF05120 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6250 -2.2040 -3.0030 C.2 1 UNK -0.0568 2 C1 5.8000 -3.4840 -3.2290 C.2 1 UNK 0.1170 3 Cl 4.5010 -4.4360 -3.8780 Cl 1 UNK -0.0794 4 C2 5.6190 -0.0180 -4.9580 C.3 1 UNK -0.0587 5 C3 4.2840 -0.4180 -4.3270 C.3 1 UNK -0.0195 6 C4 4.0870 -0.1180 -2.8400 C.3 1 UNK 0.0110 7 C5 4.2980 -1.5590 -3.3080 C.3 1 UNK -0.0071 8 C6 3.0610 -0.2990 -5.2400 C.3 1 UNK -0.0587 9 C7 5.2240 0.5490 -2.1080 C.2 1 UNK 0.0459 10 O 5.3580 1.7480 -2.1650 O.co2 1 UNK -0.5495 11 O1 6.0860 -0.1900 -1.3930 O.co2 1 UNK -0.5495 12 C8 7.1270 -4.1280 -2.9240 C.3 1 UNK 0.4275 13 F 8.0060 -3.1670 -2.4140 F 1 UNK -0.1651 14 F1 6.9470 -5.1430 -1.9780 F 1 UNK -0.1651 15 F2 7.6620 -4.6730 -4.0960 F 1 UNK -0.1651 16 H 6.3966 -1.6384 -2.6161 H 1 UNK 0.0589 17 H1 5.6181 -0.2853 -5.9941 H 1 UNK 0.0235 18 H2 6.4164 -0.5278 -4.4589 H 1 UNK 0.0235 19 H3 5.7563 1.0388 -4.8624 H 1 UNK 0.0235 20 H4 3.3428 0.3892 -2.2622 H 1 UNK 0.0372 21 H5 3.7626 -2.4783 -3.1929 H 1 UNK 0.0355 22 H6 3.3419 -0.5351 -6.2451 H 1 UNK 0.0235 23 H7 2.6827 0.7011 -5.2010 H 1 UNK 0.0235 24 H8 2.3035 -0.9799 -4.9121 H 1 UNK 0.0235 @BOND 1 8 5 1 2 4 5 1 3 5 7 1 4 5 6 1 5 15 12 1 6 3 2 1 7 7 1 1 8 7 6 1 9 2 1 2 10 2 12 1 11 12 13 1 12 12 14 1 13 6 9 1 14 10 9 ar 15 9 11 ar 16 1 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 8 23 1 24 8 24 1 @MOLECULE FDBF05121 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.0060 2.6060 -1.1310 O.3 1 UNK -0.3269 2 C 7.1090 3.4450 -0.7810 C.3 1 UNK 0.4135 3 Br 8.5380 3.2390 -2.1160 Br 1 UNK 0.0250 4 F 6.6890 4.7790 -0.7490 F 1 UNK -0.1641 5 F1 7.5930 3.0780 0.4790 F 1 UNK -0.1641 6 H 5.6705 2.8607 -2.0048 H 1 UNK 0.2166 @BOND 1 3 2 1 2 1 2 1 3 2 4 1 4 2 5 1 5 1 6 1 @MOLECULE FDBF05122 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.0060 2.6060 -1.1310 O.3 1 UNK -0.4236 2 C 7.1090 3.4450 -0.7810 C.3 1 UNK 0.4611 3 Br 8.5380 3.2390 -2.1160 Br 1 UNK 0.0416 4 F 6.6890 4.7790 -0.7490 F 1 UNK -0.1530 5 F1 7.5930 3.0780 0.4790 F 1 UNK -0.1530 6 C1 2.7310 2.6760 1.3760 C.ar 1 UNK -0.0615 7 C2 3.8300 3.4680 1.6540 C.ar 1 UNK -0.0583 8 C3 4.9300 3.4420 0.8190 C.ar 1 UNK -0.0197 9 C4 4.9270 2.6290 -0.3050 C.ar 1 UNK 0.1280 10 C5 3.8210 1.8400 -0.5850 C.ar 1 UNK -0.0197 11 C6 2.7260 1.8650 0.2560 C.ar 1 UNK -0.0583 12 H 1.9133 2.6902 2.0054 H 1 UNK 0.0618 13 H1 3.8283 4.0788 2.4858 H 1 UNK 0.0619 14 H2 5.7534 4.0269 1.0311 H 1 UNK 0.0654 15 H3 3.8165 1.2349 -1.4210 H 1 UNK 0.0654 16 H4 1.9031 1.2778 0.0484 H 1 UNK 0.0619 @BOND 1 3 2 1 2 1 2 1 3 1 9 1 4 2 4 1 5 2 5 1 6 10 9 ar 7 10 11 ar 8 9 8 ar 9 11 6 ar 10 8 7 ar 11 6 7 ar 12 6 12 1 13 7 13 1 14 8 14 1 15 10 15 1 16 11 16 1 @MOLECULE FDBF05123 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1090 3.4450 -0.7810 C.3 1 UNK 0.2928 2 Br 8.5380 3.2390 -2.1160 Br 1 UNK -0.0144 3 F 6.6890 4.7790 -0.7490 F 1 UNK -0.1965 4 F1 7.5930 3.0780 0.4790 F 1 UNK -0.1965 5 H 6.2827 2.8177 -1.0428 H 1 UNK 0.1147 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF05124 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5950 -0.5880 -2.6480 C.ar 1 UNK 0.0365 2 C1 3.9890 -0.6380 -2.6880 C.ar 1 UNK -0.0496 3 C2 4.6270 -1.1190 -3.8130 C.ar 1 UNK -0.0610 4 C3 3.8880 -1.5410 -4.9040 C.ar 1 UNK -0.0617 5 C4 2.5050 -1.4890 -4.8730 C.ar 1 UNK -0.0610 6 C5 1.8550 -1.0150 -3.7520 C.ar 1 UNK -0.0496 7 N 0.6390 -0.4620 -1.1800 N.am 1 UNK -0.3253 8 C6 1.9040 -0.0790 -1.4440 C.2 1 UNK 0.2415 9 O 2.4780 0.6840 -0.6920 O.2 1 UNK -0.2704 10 H 4.5415 -0.3160 -1.8780 H 1 UNK 0.0625 11 H1 5.6576 -1.1641 -3.8407 H 1 UNK 0.0618 12 H2 4.3700 -1.8961 -5.7446 H 1 UNK 0.0618 13 H3 1.9592 -1.8053 -5.6897 H 1 UNK 0.0618 14 H4 0.8240 -0.9762 -3.7298 H 1 UNK 0.0625 15 H5 0.1745 -1.0801 -1.7895 H 1 UNK 0.1453 16 H6 0.1795 -0.1237 -0.3777 H 1 UNK 0.1453 @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 1 8 1 8 8 7 am 9 8 9 2 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 @MOLECULE FDBF05125 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0590 -1.2540 -2.1000 N.am 1 UNK -0.3253 2 C -1.0440 -0.7130 -2.8450 C.2 1 UNK 0.2415 3 O -1.3260 0.4620 -2.7180 O.2 1 UNK -0.2704 4 C1 -1.7810 -1.5490 -3.8160 C.ar 1 UNK 0.0366 5 C2 -2.8010 -0.9920 -4.5880 C.ar 1 UNK -0.0483 6 C3 -3.4810 -1.7750 -5.4970 C.ar 1 UNK -0.0427 7 C4 -3.1610 -3.1160 -5.6350 C.ar 1 UNK 0.0410 8 C5 -2.1540 -3.6760 -4.8670 C.ar 1 UNK -0.0427 9 C6 -1.4630 -2.9010 -3.9600 C.ar 1 UNK -0.0483 10 Cl -4.0260 -4.0980 -6.7760 Cl 1 UNK -0.0835 11 H 0.1696 -2.2061 -2.2028 H 1 UNK 0.1453 12 H1 0.4316 -0.6970 -1.4533 H 1 UNK 0.1453 13 H2 -3.0462 0.0045 -4.4789 H 1 UNK 0.0625 14 H3 -4.2292 -1.3616 -6.0752 H 1 UNK 0.0632 15 H4 -1.9203 -4.6755 -4.9738 H 1 UNK 0.0632 16 H5 -0.7122 -3.3193 -3.3886 H 1 UNK 0.0625 @BOND 1 10 7 1 2 7 6 ar 3 7 8 ar 4 6 5 ar 5 8 9 ar 6 5 4 ar 7 9 4 ar 8 4 2 1 9 2 3 2 10 2 1 am 11 1 11 1 12 1 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF05126 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5950 -0.5880 -2.6480 C.ar 1 UNK 0.0367 2 C1 3.9890 -0.6380 -2.6880 C.ar 1 UNK -0.0496 3 C2 4.6270 -1.1190 -3.8130 C.ar 1 UNK -0.0610 4 C3 3.8880 -1.5410 -4.9040 C.ar 1 UNK -0.0617 5 C4 2.5050 -1.4890 -4.8730 C.ar 1 UNK -0.0610 6 C5 1.8550 -1.0150 -3.7520 C.ar 1 UNK -0.0496 7 N 0.6390 -0.4620 -1.1800 N.am 1 UNK -0.3066 8 C6 1.9040 -0.0790 -1.4440 C.2 1 UNK 0.2445 9 O 2.4780 0.6840 -0.6920 O.2 1 UNK -0.2702 10 C7 -0.0600 1.4790 0.1340 C.3 1 UNK -0.0442 11 C8 -0.0050 -0.0490 0.0690 C.3 1 UNK 0.0265 12 C9 0.7970 -0.5820 1.2580 C.3 1 UNK -0.0442 13 C10 -1.4270 -0.6130 0.1200 C.3 1 UNK -0.0442 14 H 4.5415 -0.3160 -1.8780 H 1 UNK 0.0625 15 H1 5.6576 -1.1641 -3.8407 H 1 UNK 0.0618 16 H2 4.3700 -1.8961 -5.7446 H 1 UNK 0.0618 17 H3 1.9592 -1.8053 -5.6897 H 1 UNK 0.0618 18 H4 0.8240 -0.9762 -3.7298 H 1 UNK 0.0625 19 H5 0.1481 -1.0191 -1.8264 H 1 UNK 0.1495 20 H6 -0.6209 1.8514 -0.6976 H 1 UNK 0.0250 21 H7 0.9340 1.8735 0.0991 H 1 UNK 0.0250 22 H8 -0.5316 1.7805 1.0460 H 1 UNK 0.0250 23 H9 0.8353 -1.6503 1.2122 H 1 UNK 0.0250 24 H10 0.3255 -0.2807 2.1700 H 1 UNK 0.0250 25 H11 1.7911 -0.1877 1.2232 H 1 UNK 0.0250 26 H12 -1.9884 -0.2406 -0.7113 H 1 UNK 0.0250 27 H13 -1.8979 -0.3113 1.0322 H 1 UNK 0.0250 28 H14 -1.3888 -1.6814 0.0747 H 1 UNK 0.0250 @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 1 8 1 8 8 7 am 9 8 9 2 10 7 11 1 11 11 13 1 12 11 10 1 13 11 12 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 10 20 1 21 10 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 FDBF05127 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0590 -1.2540 -2.1000 N.am 1 UNK -0.2368 2 C -1.0440 -0.7130 -2.8450 C.2 1 UNK 0.2161 3 O -1.3260 0.4620 -2.7180 O.2 1 UNK -0.2780 4 C1 2.5950 -0.5880 -2.6480 C.ar 1 UNK 0.0382 5 C2 3.9890 -0.6380 -2.6880 C.ar 1 UNK -0.0496 6 C3 4.6270 -1.1190 -3.8130 C.ar 1 UNK -0.0610 7 C4 3.8880 -1.5410 -4.9040 C.ar 1 UNK -0.0617 8 C5 2.5050 -1.4890 -4.8730 C.ar 1 UNK -0.0610 9 C6 1.8550 -1.0150 -3.7520 C.ar 1 UNK -0.0496 10 N1 0.6390 -0.4620 -1.1800 N.am 1 UNK -0.2306 11 C7 1.9040 -0.0790 -1.4440 C.2 1 UNK 0.2601 12 O1 2.4780 0.6840 -0.6920 O.2 1 UNK -0.2687 13 H 0.1695 -2.2061 -2.2029 H 1 UNK 0.1725 14 H1 -1.5583 -1.2968 -3.5230 H 1 UNK 0.1266 15 H2 4.5415 -0.3160 -1.8780 H 1 UNK 0.0625 16 H3 5.6576 -1.1641 -3.8407 H 1 UNK 0.0618 17 H4 4.3700 -1.8961 -5.7446 H 1 UNK 0.0618 18 H5 1.9592 -1.8053 -5.6897 H 1 UNK 0.0618 19 H6 0.8240 -0.9762 -3.7298 H 1 UNK 0.0625 20 H7 0.2058 -0.1850 -0.3405 H 1 UNK 0.1731 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 6 5 ar 5 9 4 ar 6 2 3 2 7 2 1 am 8 5 4 ar 9 4 11 1 10 1 10 1 11 11 10 am 12 11 12 2 13 1 13 1 14 2 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF05128 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0590 -1.2540 -2.1000 N.am 1 UNK -0.2306 2 C -1.0440 -0.7130 -2.8450 C.2 1 UNK 0.2601 3 O -1.3260 0.4620 -2.7180 O.2 1 UNK -0.2687 4 N1 0.6390 -0.4620 -1.1800 N.am 1 UNK -0.2368 5 C1 1.9040 -0.0790 -1.4440 C.2 1 UNK 0.2161 6 O1 2.4780 0.6840 -0.6920 O.2 1 UNK -0.2780 7 C2 -1.7810 -1.5490 -3.8160 C.ar 1 UNK 0.0382 8 C3 -2.8010 -0.9920 -4.5880 C.ar 1 UNK -0.0482 9 C4 -3.4810 -1.7750 -5.4970 C.ar 1 UNK -0.0427 10 C5 -3.1610 -3.1160 -5.6350 C.ar 1 UNK 0.0410 11 C6 -2.1540 -3.6760 -4.8670 C.ar 1 UNK -0.0427 12 C7 -1.4630 -2.9010 -3.9600 C.ar 1 UNK -0.0482 13 Cl -4.0260 -4.0980 -6.7760 Cl 1 UNK -0.0835 14 H 0.1695 -2.2061 -2.2029 H 1 UNK 0.1731 15 H1 0.2058 -0.1850 -0.3405 H 1 UNK 0.1725 16 H2 2.3854 -0.4338 -2.2851 H 1 UNK 0.1266 17 H3 -3.0462 0.0045 -4.4789 H 1 UNK 0.0625 18 H4 -4.2292 -1.3616 -6.0752 H 1 UNK 0.0632 19 H5 -1.9203 -4.6755 -4.9738 H 1 UNK 0.0632 20 H6 -0.7122 -3.3193 -3.3886 H 1 UNK 0.0625 @BOND 1 13 10 1 2 10 9 ar 3 10 11 ar 4 9 8 ar 5 11 12 ar 6 8 7 ar 7 12 7 ar 8 7 2 1 9 2 3 2 10 2 1 am 11 1 4 1 12 5 4 am 13 5 6 2 14 1 14 1 15 4 15 1 16 5 16 1 17 8 17 1 18 9 18 1 19 11 19 1 20 12 20 1 @MOLECULE FDBF05129 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0590 -1.2540 -2.1000 N.am 1 UNK -0.2301 2 C -1.0440 -0.7130 -2.8450 C.2 1 UNK 0.2601 3 O -1.3260 0.4620 -2.7180 O.2 1 UNK -0.2687 4 C1 2.5950 -0.5880 -2.6480 C.ar 1 UNK 0.0382 5 C2 3.9890 -0.6380 -2.6880 C.ar 1 UNK -0.0496 6 C3 4.6270 -1.1190 -3.8130 C.ar 1 UNK -0.0610 7 C4 3.8880 -1.5410 -4.9040 C.ar 1 UNK -0.0617 8 C5 2.5050 -1.4890 -4.8730 C.ar 1 UNK -0.0610 9 C6 1.8550 -1.0150 -3.7520 C.ar 1 UNK -0.0496 10 N1 0.6390 -0.4620 -1.1800 N.am 1 UNK -0.2301 11 C7 1.9040 -0.0790 -1.4440 C.2 1 UNK 0.2601 12 O1 2.4780 0.6840 -0.6920 O.2 1 UNK -0.2687 13 C8 -1.7810 -1.5490 -3.8160 C.ar 1 UNK 0.0382 14 C9 -2.8010 -0.9920 -4.5880 C.ar 1 UNK -0.0482 15 C10 -3.4810 -1.7750 -5.4970 C.ar 1 UNK -0.0427 16 C11 -3.1610 -3.1160 -5.6350 C.ar 1 UNK 0.0410 17 C12 -2.1540 -3.6760 -4.8670 C.ar 1 UNK -0.0427 18 C13 -1.4630 -2.9010 -3.9600 C.ar 1 UNK -0.0482 19 Cl -4.0260 -4.0980 -6.7760 Cl 1 UNK -0.0835 20 H 0.1695 -2.2061 -2.2029 H 1 UNK 0.1731 21 H1 4.5415 -0.3160 -1.8780 H 1 UNK 0.0625 22 H2 5.6576 -1.1641 -3.8407 H 1 UNK 0.0618 23 H3 4.3700 -1.8961 -5.7446 H 1 UNK 0.0618 24 H4 1.9592 -1.8053 -5.6897 H 1 UNK 0.0618 25 H5 0.8240 -0.9762 -3.7298 H 1 UNK 0.0625 26 H6 0.2058 -0.1850 -0.3405 H 1 UNK 0.1731 27 H7 -3.0462 0.0045 -4.4789 H 1 UNK 0.0625 28 H8 -4.2292 -1.3616 -6.0752 H 1 UNK 0.0632 29 H9 -1.9203 -4.6755 -4.9738 H 1 UNK 0.0632 30 H10 -0.7122 -3.3193 -3.3886 H 1 UNK 0.0625 @BOND 1 19 16 1 2 16 15 ar 3 16 17 ar 4 15 14 ar 5 7 8 ar 6 7 6 ar 7 8 9 ar 8 17 18 ar 9 14 13 ar 10 18 13 ar 11 13 2 1 12 6 5 ar 13 9 4 ar 14 2 3 2 15 2 1 am 16 5 4 ar 17 4 11 1 18 1 10 1 19 11 10 am 20 11 12 2 21 1 20 1 22 5 21 1 23 6 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 14 27 1 29 15 28 1 30 17 29 1 31 18 30 1 @MOLECULE FDBF05130 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3230 0.2690 -1.7630 C.3 1 UNK -0.0587 2 C1 0.4070 -0.8530 -0.7250 C.3 1 UNK -0.0196 3 C2 1.6540 -0.9030 0.1600 C.3 1 UNK 0.0110 4 C3 1.4590 -1.9420 -0.9460 C.3 1 UNK -0.0090 5 C4 -0.9230 -1.2710 -0.0960 C.3 1 UNK -0.0587 6 C5 2.7050 0.1540 -0.0560 C.2 1 UNK 0.0459 7 O 2.4050 1.3240 -0.0040 O.co2 1 UNK -0.5495 8 O1 3.9750 -0.2020 -0.3070 O.co2 1 UNK -0.5495 9 C6 2.3320 -1.8290 -2.1690 C.2 1 UNK -0.0869 10 C7 2.3070 -2.7690 -3.0810 C.2 1 UNK -0.1023 11 H -0.5943 0.1835 -2.3071 H 1 UNK 0.0235 12 H1 1.1479 0.1910 -2.4400 H 1 UNK 0.0235 13 H2 0.3567 1.2167 -1.2674 H 1 UNK 0.0235 14 H3 1.8326 -0.9434 1.2142 H 1 UNK 0.0372 15 H4 1.4449 -3.0111 -0.9866 H 1 UNK 0.0355 16 H5 -1.7033 -1.1877 -0.8234 H 1 UNK 0.0235 17 H6 -1.1406 -0.6332 0.7351 H 1 UNK 0.0235 18 H7 -0.8556 -2.2845 0.2403 H 1 UNK 0.0235 19 H8 2.9497 -1.0109 -2.2881 H 1 UNK 0.0569 20 H9 1.6893 -3.5871 -2.9620 H 1 UNK 0.0532 21 H10 2.9050 -2.6914 -3.9185 H 1 UNK 0.0532 @BOND 1 10 9 2 2 9 4 1 3 1 2 1 4 4 2 1 5 4 3 1 6 2 5 1 7 2 3 1 8 8 6 ar 9 6 7 ar 10 6 3 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 5 17 1 18 5 18 1 19 9 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF05131 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2870 -3.8750 -2.9960 C.3 1 UNK 0.4103 2 F 0.0760 -3.3560 -2.5250 F 1 UNK -0.1665 3 F1 1.0940 -4.4300 -4.2660 F 1 UNK -0.1665 4 F2 1.7440 -4.8640 -2.1190 F 1 UNK -0.1665 5 C1 2.3320 -1.8290 -2.1690 C.2 1 UNK -0.0943 6 C2 2.3070 -2.7690 -3.0810 C.2 1 UNK 0.0112 7 H 3.0307 -1.0717 -2.2275 H 1 UNK 0.0534 8 H1 1.6530 -1.8457 -1.3920 H 1 UNK 0.0534 9 H2 2.9860 -2.7521 -3.8579 H 1 UNK 0.0654 @BOND 1 3 1 1 2 6 1 1 3 6 5 2 4 1 2 1 5 1 4 1 6 5 7 1 7 5 8 1 8 6 9 1 @MOLECULE FDBF05132 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2870 -3.8750 -2.9960 C.3 1 UNK 0.4106 2 F 0.0760 -3.3560 -2.5250 F 1 UNK -0.1665 3 F1 1.0940 -4.4300 -4.2660 F 1 UNK -0.1665 4 F2 1.7440 -4.8640 -2.1190 F 1 UNK -0.1665 5 C1 0.3230 0.2690 -1.7630 C.3 1 UNK -0.0587 6 C2 0.4070 -0.8530 -0.7250 C.3 1 UNK -0.0196 7 C3 1.6540 -0.9030 0.1600 C.3 1 UNK 0.0110 8 C4 1.4590 -1.9420 -0.9460 C.3 1 UNK -0.0085 9 C5 -0.9230 -1.2710 -0.0960 C.3 1 UNK -0.0587 10 C6 2.7050 0.1540 -0.0560 C.2 1 UNK 0.0459 11 O 2.4050 1.3240 -0.0040 O.co2 1 UNK -0.5495 12 O1 3.9750 -0.2020 -0.3070 O.co2 1 UNK -0.5495 13 C7 2.3320 -1.8290 -2.1690 C.2 1 UNK -0.0753 14 C8 2.3070 -2.7690 -3.0810 C.2 1 UNK 0.0146 15 H -0.5943 0.1835 -2.3071 H 1 UNK 0.0235 16 H1 1.1479 0.1910 -2.4400 H 1 UNK 0.0235 17 H2 0.3567 1.2167 -1.2674 H 1 UNK 0.0235 18 H3 1.8326 -0.9434 1.2142 H 1 UNK 0.0372 19 H4 1.4449 -3.0111 -0.9866 H 1 UNK 0.0355 20 H5 -1.7033 -1.1877 -0.8234 H 1 UNK 0.0235 21 H6 -1.1406 -0.6332 0.7351 H 1 UNK 0.0235 22 H7 -0.8556 -2.2845 0.2403 H 1 UNK 0.0235 23 H8 2.9497 -1.0109 -2.2881 H 1 UNK 0.0575 24 H9 2.9860 -2.7521 -3.8579 H 1 UNK 0.0657 @BOND 1 3 1 1 2 14 1 1 3 14 13 2 4 1 2 1 5 1 4 1 6 13 8 1 7 5 6 1 8 8 6 1 9 8 7 1 10 6 9 1 11 6 7 1 12 12 10 ar 13 10 11 ar 14 10 7 1 15 5 15 1 16 5 16 1 17 5 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 13 23 1 24 14 24 1 @MOLECULE FDBF05133 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9330 0.8700 -0.5060 C.3 1 UNK 0.0817 2 C1 0.3230 0.2690 -1.7630 C.3 1 UNK -0.0585 3 C2 0.4070 -0.8530 -0.7250 C.3 1 UNK -0.0144 4 C3 1.6540 -0.9030 0.1600 C.3 1 UNK 0.0688 5 C4 1.4590 -1.9420 -0.9460 C.3 1 UNK -0.0038 6 C5 -0.9230 -1.2710 -0.0960 C.3 1 UNK -0.0585 7 C6 2.7050 0.1540 -0.0560 C.2 1 UNK 0.3111 8 O 2.4050 1.3240 -0.0040 O.2 1 UNK -0.2505 9 O1 3.9750 -0.2020 -0.3070 O.3 1 UNK -0.4677 10 C7 2.3320 -1.8290 -2.1690 C.2 1 UNK -0.0867 11 C8 2.3070 -2.7690 -3.0810 C.2 1 UNK -0.1023 12 H 5.9001 0.4534 -0.6961 H 1 UNK 0.0661 13 H1 4.9737 1.4796 0.3724 H 1 UNK 0.0661 14 H2 4.6315 1.4673 -1.3410 H 1 UNK 0.0661 15 H3 -0.5943 0.1835 -2.3071 H 1 UNK 0.0235 16 H4 1.1479 0.1910 -2.4400 H 1 UNK 0.0235 17 H5 0.3567 1.2167 -1.2674 H 1 UNK 0.0235 18 H6 1.8326 -0.9434 1.2142 H 1 UNK 0.0425 19 H7 1.4449 -3.0111 -0.9866 H 1 UNK 0.0356 20 H8 -1.7033 -1.1877 -0.8234 H 1 UNK 0.0235 21 H9 -1.1406 -0.6332 0.7351 H 1 UNK 0.0235 22 H10 -0.8556 -2.2845 0.2403 H 1 UNK 0.0235 23 H11 2.9497 -1.0109 -2.2881 H 1 UNK 0.0569 24 H12 1.6893 -3.5871 -2.9620 H 1 UNK 0.0532 25 H13 2.9050 -2.6914 -3.9185 H 1 UNK 0.0532 @BOND 1 11 10 2 2 10 5 1 3 2 3 1 4 5 3 1 5 5 4 1 6 3 6 1 7 3 4 1 8 1 9 1 9 9 7 1 10 7 8 2 11 7 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 4 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 6 22 1 23 10 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF05134 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6220 -0.9010 -2.4660 C.2 1 UNK 0.1131 2 C1 -1.8550 -0.5680 -3.9180 C.3 1 UNK 0.0320 3 C2 -0.6590 -1.4590 -4.3000 C.3 1 UNK 0.0259 4 C3 -0.6050 -1.6670 -2.8080 C.2 1 UNK 0.0633 5 Cl 0.4690 -2.6230 -1.8370 Cl 1 UNK -0.0842 6 C4 -1.2310 -2.6170 -5.0730 C.2 1 UNK -0.0789 7 C5 -2.5200 -2.5240 -5.2010 C.2 1 UNK -0.0866 8 C6 -3.0610 -1.2860 -4.5360 C.3 1 UNK -0.0241 9 O -2.2170 -0.5600 -1.2940 O.2 1 UNK -0.5096 10 H -1.9731 0.4647 -4.1720 H 1 UNK 0.0392 11 H1 0.2137 -1.2032 -4.8639 H 1 UNK 0.0408 12 H2 -0.6666 -3.3918 -5.4554 H 1 UNK 0.0575 13 H3 -3.1031 -3.2151 -5.6984 H 1 UNK 0.0569 14 H4 -3.7643 -1.5516 -3.7746 H 1 UNK 0.0314 15 H5 -3.5700 -0.6584 -5.2374 H 1 UNK 0.0314 16 H6 -2.9522 0.0209 -1.2934 H 1 UNK 0.2917 @BOND 1 7 6 2 2 7 8 1 3 6 3 1 4 8 2 1 5 3 2 1 6 3 4 1 7 2 1 1 8 4 1 2 9 4 5 1 10 1 9 1 11 2 10 1 12 3 11 1 13 6 12 1 14 7 13 1 15 8 14 1 16 8 15 1 17 9 16 1 @MOLECULE FDBF05135 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6220 -0.9010 -2.4660 C.3 1 UNK -0.0324 2 C1 -1.8550 -0.5680 -3.9180 C.3 1 UNK -0.0287 3 C2 -0.6590 -1.4590 -4.3000 C.3 1 UNK -0.0035 4 C3 -0.6050 -1.6670 -2.8080 C.3 1 UNK 0.0408 5 Cl 0.4690 -2.6230 -1.8370 Cl 1 UNK -0.1211 6 C4 -1.2310 -2.6170 -5.0730 C.2 1 UNK -0.0832 7 C5 -2.5200 -2.5240 -5.2010 C.2 1 UNK -0.0873 8 C6 -3.0610 -1.2860 -4.5360 C.3 1 UNK -0.0313 9 H -2.4301 -1.4279 -2.0030 H 1 UNK 0.0282 10 H1 -1.4956 -0.1215 -1.7440 H 1 UNK 0.0282 11 H2 -1.9731 0.4647 -4.1720 H 1 UNK 0.0310 12 H3 0.2137 -1.2032 -4.8639 H 1 UNK 0.0360 13 H4 0.0561 -2.2571 -2.2084 H 1 UNK 0.0471 14 H5 -0.6666 -3.3918 -5.4554 H 1 UNK 0.0572 15 H6 -3.1031 -3.2151 -5.6984 H 1 UNK 0.0569 16 H7 -3.5376 -0.6559 -5.2576 H 1 UNK 0.0310 17 H8 -3.7908 -1.5309 -3.7928 H 1 UNK 0.0310 @BOND 1 1 2 1 2 1 4 1 3 2 3 1 4 2 8 1 5 3 4 1 6 3 6 1 7 4 5 1 8 6 7 2 9 7 8 1 10 1 9 1 11 1 10 1 12 2 11 1 13 3 12 1 14 4 13 1 15 6 14 1 16 7 15 1 17 8 16 1 18 8 17 1 @MOLECULE FDBF05136 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.7640 -6.3380 -0.2290 C.3 1 UNK 0.4150 2 F 9.7270 -7.1870 0.1710 F 1 UNK -0.1691 3 F1 10.6340 -6.0550 -1.5930 F 1 UNK -0.1691 4 O 10.6990 -5.1220 0.5180 O.3 1 UNK -0.3317 5 C1 12.1090 -7.0210 0.0240 C.3 1 UNK 0.3277 6 F2 12.1730 -8.2120 -0.7070 F 1 UNK -0.1998 7 F3 13.1460 -6.1720 -0.3770 F 1 UNK -0.1998 8 H 11.4182 -4.5332 0.2405 H 1 UNK 0.2159 9 H1 12.2078 -7.2373 1.0672 H 1 UNK 0.1110 @BOND 1 3 1 1 2 6 5 1 3 7 5 1 4 1 5 1 5 1 2 1 6 1 4 1 7 4 8 1 8 5 9 1 @MOLECULE FDBF05137 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2580 -3.9460 -0.0590 N.pl3 1 UNK -0.2518 2 C -0.0530 1.5160 0.0170 C.3 1 UNK -0.0541 3 C1 -0.0300 -0.0140 0.0030 C.3 1 UNK 0.0279 4 C2 0.7010 -0.5300 1.2520 C.3 1 UNK 0.0661 5 N1 0.7130 -2.0000 1.1780 N.pl3 1 UNK -0.2380 6 C3 0.9810 -2.5980 -0.0320 C.cat 1 UNK 0.3622 7 N2 0.9820 -1.9380 -1.1440 N.2 1 UNK -0.1168 8 C4 0.7220 -0.5060 -1.2360 C.3 1 UNK 0.1121 9 C5 -1.4630 -0.5500 -0.0130 C.3 1 UNK -0.0541 10 H 1.4522 -4.3916 -0.9151 H 1 UNK 0.2412 11 H1 1.2619 -4.4646 0.7778 H 1 UNK 0.2412 12 H2 -0.5625 1.8730 -0.8536 H 1 UNK 0.0237 13 H3 0.9503 1.8878 0.0207 H 1 UNK 0.0237 14 H4 -0.5630 1.8570 0.8937 H 1 UNK 0.0237 15 H5 0.1863 -0.2123 2.1346 H 1 UNK 0.0639 16 H6 1.6986 -0.1452 1.2923 H 1 UNK 0.0639 17 H7 0.5329 -2.5445 1.9782 H 1 UNK 0.2444 18 H8 0.1310 -0.3112 -2.1064 H 1 UNK 0.0699 19 H9 1.6568 0.0108 -1.2998 H 1 UNK 0.0699 20 H10 -1.9692 -0.1889 -0.8838 H 1 UNK 0.0237 21 H11 -1.9784 -0.2162 0.8633 H 1 UNK 0.0237 22 H12 -1.4435 -1.6197 -0.0296 H 1 UNK 0.0237 @BOND 1 8 7 1 2 8 3 1 3 7 6 2 4 1 6 1 5 6 5 1 6 9 3 1 7 3 2 1 8 3 4 1 9 5 4 1 10 1 10 1 11 1 11 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 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF05138 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2580 -3.9460 -0.0590 N.pl3 1 UNK -0.2820 2 N1 1.5340 -4.5800 -1.2780 N.2 1 UNK -0.1901 3 C 1.9000 -5.8420 -1.2940 C.2 1 UNK 0.0801 4 C1 2.0730 -6.5400 -2.5760 C.2 1 UNK -0.0419 5 C2 1.8570 -5.8880 -3.7320 C.2 1 UNK -0.0966 6 C3 2.1350 -6.5550 -0.0300 C.2 1 UNK -0.0419 7 C4 2.4030 -7.8730 -0.0410 C.2 1 UNK -0.0966 8 H 0.9838 -3.0005 -0.0469 H 1 UNK 0.1642 9 H1 1.3383 -4.4461 0.7852 H 1 UNK 0.1642 10 H2 2.3604 -7.5311 -2.5889 H 1 UNK 0.0633 11 H3 1.5696 -4.8969 -3.7195 H 1 UNK 0.0535 12 H4 1.9787 -6.3787 -4.6317 H 1 UNK 0.0535 13 H5 2.0943 -6.0442 0.8658 H 1 UNK 0.0633 14 H6 2.4437 -8.3838 -0.9368 H 1 UNK 0.0535 15 H7 2.5680 -8.3734 0.8463 H 1 UNK 0.0535 @BOND 1 5 4 2 2 4 3 1 3 3 2 2 4 3 6 1 5 2 1 1 6 7 6 2 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 7 14 1 14 7 15 1 @MOLECULE FDBF05139 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0310 -6.5880 -5.0160 C.ar 1 UNK -0.0617 2 C1 1.8080 -5.9130 -6.2200 C.ar 1 UNK -0.0612 3 C2 1.9790 -6.5740 -7.4190 C.ar 1 UNK -0.0501 4 C3 2.3580 -7.9040 -7.4320 C.ar 1 UNK 0.0548 5 C4 2.5750 -8.5810 -6.2440 C.ar 1 UNK -0.0501 6 C5 2.4140 -7.9320 -5.0380 C.ar 1 UNK -0.0612 7 C6 2.5360 -8.6210 -8.7460 C.3 1 UNK 0.4174 8 F 1.3230 -9.2040 -9.1270 F 1 UNK -0.1659 9 F1 2.9420 -7.7060 -9.7240 F 1 UNK -0.1659 10 F2 3.5090 -9.6160 -8.6060 F 1 UNK -0.1659 11 H 1.9135 -6.0966 -4.1161 H 1 UNK 0.0618 12 H1 1.5163 -4.9231 -6.2119 H 1 UNK 0.0618 13 H2 1.8236 -6.0745 -8.3086 H 1 UNK 0.0623 14 H3 2.8578 -9.5733 -6.2610 H 1 UNK 0.0623 15 H4 2.5760 -8.4378 -4.1532 H 1 UNK 0.0618 @BOND 1 9 7 1 2 8 7 1 3 7 10 1 4 7 4 1 5 4 3 ar 6 4 5 ar 7 3 2 ar 8 5 6 ar 9 2 1 ar 10 6 1 ar 11 1 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 @MOLECULE FDBF05140 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2580 -3.9460 -0.0590 N.pl3 1 UNK -0.2820 2 C 2.0310 -6.5880 -5.0160 C.ar 1 UNK -0.0250 3 C1 1.8080 -5.9130 -6.2200 C.ar 1 UNK -0.0546 4 C2 1.9790 -6.5740 -7.4190 C.ar 1 UNK -0.0612 5 C3 2.3580 -7.9040 -7.4320 C.ar 1 UNK -0.0617 6 C4 2.5750 -8.5810 -6.2440 C.ar 1 UNK -0.0612 7 C5 2.4140 -7.9320 -5.0380 C.ar 1 UNK -0.0546 8 N1 1.5340 -4.5800 -1.2780 N.2 1 UNK -0.1901 9 C6 1.9000 -5.8420 -1.2940 C.2 1 UNK 0.0807 10 C7 2.0730 -6.5400 -2.5760 C.2 1 UNK -0.0343 11 C8 1.8570 -5.8880 -3.7320 C.2 1 UNK -0.0525 12 C9 2.1350 -6.5550 -0.0300 C.2 1 UNK -0.0419 13 C10 2.4030 -7.8730 -0.0410 C.2 1 UNK -0.0966 14 H 0.9838 -3.0005 -0.0469 H 1 UNK 0.1642 15 H1 1.3383 -4.4461 0.7852 H 1 UNK 0.1642 16 H2 1.5163 -4.9231 -6.2119 H 1 UNK 0.0623 17 H3 1.8236 -6.0745 -8.3086 H 1 UNK 0.0618 18 H4 2.4797 -8.3943 -8.3319 H 1 UNK 0.0618 19 H5 2.8578 -9.5733 -6.2610 H 1 UNK 0.0618 20 H6 2.5760 -8.4378 -4.1532 H 1 UNK 0.0623 21 H7 2.3604 -7.5311 -2.5889 H 1 UNK 0.0639 22 H8 1.5693 -4.8970 -3.7195 H 1 UNK 0.0624 23 H9 2.0943 -6.0442 0.8658 H 1 UNK 0.0633 24 H10 2.4437 -8.3838 -0.9368 H 1 UNK 0.0535 25 H11 2.5680 -8.3734 0.8463 H 1 UNK 0.0535 @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 2 11 1 8 11 10 2 9 10 9 1 10 9 8 2 11 9 12 1 12 8 1 1 13 13 12 2 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 10 21 1 22 11 22 1 23 12 23 1 24 13 24 1 25 13 25 1 @MOLECULE FDBF05141 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2580 -3.9460 -0.0590 N.pl3 1 UNK -0.2820 2 N1 1.5340 -4.5800 -1.2780 N.2 1 UNK -0.1901 3 C 1.9000 -5.8420 -1.2940 C.2 1 UNK 0.0807 4 C1 2.0730 -6.5400 -2.5760 C.2 1 UNK -0.0419 5 C2 1.8570 -5.8880 -3.7320 C.2 1 UNK -0.0966 6 C3 2.1350 -6.5550 -0.0300 C.2 1 UNK -0.0343 7 C4 2.4030 -7.8730 -0.0410 C.2 1 UNK -0.0525 8 C5 2.5270 -8.6110 1.2280 C.ar 1 UNK -0.0250 9 C6 2.8050 -9.9800 1.2200 C.ar 1 UNK -0.0546 10 C7 2.9260 -10.6630 2.4120 C.ar 1 UNK -0.0612 11 C8 2.7600 -9.9970 3.6140 C.ar 1 UNK -0.0617 12 C9 2.4780 -8.6430 3.6300 C.ar 1 UNK -0.0612 13 C10 2.3610 -7.9450 2.4460 C.ar 1 UNK -0.0546 14 H 0.9838 -3.0005 -0.0469 H 1 UNK 0.1642 15 H1 1.3383 -4.4461 0.7852 H 1 UNK 0.1642 16 H2 2.3604 -7.5311 -2.5889 H 1 UNK 0.0633 17 H3 1.5696 -4.8969 -3.7195 H 1 UNK 0.0535 18 H4 1.9787 -6.3787 -4.6317 H 1 UNK 0.0535 19 H5 2.0943 -6.0442 0.8658 H 1 UNK 0.0639 20 H6 2.5218 -8.3676 -0.9389 H 1 UNK 0.0624 21 H7 2.9196 -10.4792 0.3241 H 1 UNK 0.0623 22 H8 3.1407 -11.6724 2.4078 H 1 UNK 0.0618 23 H9 2.8471 -10.5136 4.5032 H 1 UNK 0.0618 24 H10 2.3548 -8.1536 4.5302 H 1 UNK 0.0618 25 H11 2.1516 -6.9345 2.4592 H 1 UNK 0.0623 @BOND 1 5 4 2 2 4 3 1 3 3 2 2 4 3 6 1 5 2 1 1 6 7 6 2 7 7 8 1 8 9 8 ar 9 9 10 ar 10 8 13 ar 11 10 11 ar 12 13 12 ar 13 11 12 ar 14 1 14 1 15 1 15 1 16 4 16 1 17 5 17 1 18 5 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 25 13 25 1 @MOLECULE FDBF05142 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0530 1.5160 0.0170 C.3 1 UNK -0.0567 2 C1 -0.0300 -0.0140 0.0030 C.3 1 UNK 0.0001 3 C2 0.7010 -0.5300 1.2520 C.3 1 UNK 0.0167 4 N 0.7130 -2.0000 1.1780 N.pl3 1 UNK -0.3347 5 C3 0.9810 -2.5980 -0.0320 C.2 1 UNK 0.0758 6 N1 0.9820 -1.9380 -1.1440 N.2 1 UNK -0.2761 7 C4 0.7220 -0.5060 -1.2360 C.3 1 UNK 0.0476 8 C5 -1.4630 -0.5500 -0.0130 C.3 1 UNK -0.0567 9 H -0.5792 1.8569 0.8841 H 1 UNK 0.0236 10 H1 -0.5460 1.8734 -0.8628 H 1 UNK 0.0236 11 H2 0.9501 1.8876 0.0396 H 1 UNK 0.0236 12 H3 0.1863 -0.2123 2.1346 H 1 UNK 0.0467 13 H4 1.6986 -0.1452 1.2923 H 1 UNK 0.0467 14 H5 0.5329 -2.5445 1.9782 H 1 UNK 0.1469 15 H6 1.1885 -3.6087 -0.0527 H 1 UNK 0.0993 16 H7 1.6528 0.0161 -1.3127 H 1 UNK 0.0514 17 H8 0.1205 -0.3196 -2.1011 H 1 UNK 0.0514 18 H9 -1.9834 -0.2029 0.8551 H 1 UNK 0.0236 19 H10 -1.4437 -1.6198 -0.0132 H 1 UNK 0.0236 20 H11 -1.9641 -0.2021 -0.8921 H 1 UNK 0.0236 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 2 8 6 7 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 5 15 1 16 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF05143 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.5340 -4.5800 -1.2780 N.2 1 UNK -0.2997 2 C 1.9000 -5.8420 -1.2940 C.2 1 UNK 0.0539 3 C1 2.0730 -6.5400 -2.5760 C.2 1 UNK -0.0441 4 C2 1.8570 -5.8880 -3.7320 C.2 1 UNK -0.0967 5 C3 2.1350 -6.5550 -0.0300 C.2 1 UNK -0.0441 6 C4 2.4030 -7.8730 -0.0410 C.2 1 UNK -0.0967 7 H 1.3766 -4.1024 -2.1244 H 1 UNK 0.1867 8 H1 2.3604 -7.5311 -2.5889 H 1 UNK 0.0633 9 H2 1.5696 -4.8969 -3.7195 H 1 UNK 0.0535 10 H3 1.9787 -6.3787 -4.6317 H 1 UNK 0.0535 11 H4 2.0943 -6.0442 0.8658 H 1 UNK 0.0633 12 H5 2.4437 -8.3838 -0.9368 H 1 UNK 0.0535 13 H6 2.5680 -8.3734 0.8463 H 1 UNK 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 3 4 2 5 5 6 2 6 1 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF05144 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6120 -0.4740 -1.1960 O.co2 1 UNK -0.5452 2 C 0.7120 -1.8080 -1.3680 C.2 1 UNK 0.0648 3 O1 0.1980 -2.5650 -0.5670 O.co2 1 UNK -0.5452 4 C1 1.4170 -2.3290 -2.4830 C.2 1 UNK -0.0365 5 C2 1.6230 -3.6610 -2.5920 C.2 1 UNK -0.0491 6 C3 2.2070 -4.2140 -3.8140 C.2 1 UNK -0.0630 7 C4 2.4100 -5.5290 -3.9210 C.2 1 UNK -0.0869 8 C5 1.2500 -4.5760 -1.4540 C.3 1 UNK -0.0397 9 C6 3.0120 -6.0980 -5.1790 C.3 1 UNK -0.0465 10 H 1.7731 -1.6909 -3.2118 H 1 UNK 0.0638 11 H1 2.4620 -3.5874 -4.5934 H 1 UNK 0.0617 12 H2 2.1545 -6.1557 -3.1419 H 1 UNK 0.0569 13 H3 1.4831 -5.5865 -1.7177 H 1 UNK 0.0278 14 H4 0.2016 -4.4915 -1.2573 H 1 UNK 0.0278 15 H5 1.8005 -4.2997 -0.5791 H 1 UNK 0.0278 16 H6 3.2101 -5.3053 -5.8698 H 1 UNK 0.0272 17 H7 2.3274 -6.7923 -5.6196 H 1 UNK 0.0272 18 H8 3.9262 -6.6007 -4.9412 H 1 UNK 0.0272 @BOND 1 9 7 1 2 7 6 2 3 6 5 1 4 5 4 2 5 5 8 1 6 4 2 1 7 2 1 ar 8 2 3 ar 9 4 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 8 14 1 14 8 15 1 15 9 16 1 16 9 17 1 17 9 18 1 @MOLECULE FDBF05145 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2390 -8.1130 -5.7590 C.3 1 UNK -0.0557 2 C1 4.9330 -7.3960 -6.1090 C.3 1 UNK -0.0653 3 C2 8.2260 -9.3040 -6.6940 C.3 1 UNK -0.0467 4 C3 7.9130 -10.5790 -5.9070 C.3 1 UNK -0.0627 5 C4 8.9690 -9.6690 -7.9810 C.3 1 UNK -0.0627 6 C5 6.9210 -8.5880 -7.0440 C.3 1 UNK -0.0510 7 H 6.8875 -7.4391 -5.2392 H 1 UNK 0.0263 8 H1 6.0267 -8.9562 -5.1355 H 1 UNK 0.0263 9 H2 5.1451 -6.5527 -6.7325 H 1 UNK 0.0230 10 H3 4.4564 -7.0642 -5.2103 H 1 UNK 0.0230 11 H4 4.2844 -8.0698 -6.6289 H 1 UNK 0.0230 12 H5 8.8383 -8.6587 -6.0994 H 1 UNK 0.0295 13 H6 7.3007 -11.2241 -6.5019 H 1 UNK 0.0232 14 H7 7.3934 -10.3241 -5.0070 H 1 UNK 0.0232 15 H8 8.8261 -11.0801 -5.6620 H 1 UNK 0.0232 16 H9 8.3567 -10.3143 -8.5756 H 1 UNK 0.0232 17 H10 9.8822 -10.1699 -7.7358 H 1 UNK 0.0232 18 H11 9.1877 -8.7779 -8.5315 H 1 UNK 0.0232 19 H12 6.2726 -9.2621 -7.5636 H 1 UNK 0.0268 20 H13 7.1331 -7.7449 -7.6678 H 1 UNK 0.0268 @BOND 1 5 3 1 2 6 3 1 3 6 1 1 4 3 4 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 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 FDBF05146 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6120 -0.4740 -1.1960 O.co2 1 UNK -0.5452 2 C 0.7120 -1.8080 -1.3680 C.2 1 UNK 0.0648 3 O1 0.1980 -2.5650 -0.5670 O.co2 1 UNK -0.5452 4 C1 1.4170 -2.3290 -2.4830 C.2 1 UNK -0.0365 5 C2 1.6230 -3.6610 -2.5920 C.2 1 UNK -0.0493 6 C3 2.2070 -4.2140 -3.8140 C.2 1 UNK -0.0659 7 C4 2.4100 -5.5290 -3.9210 C.2 1 UNK -0.0984 8 C5 1.2500 -4.5760 -1.4540 C.3 1 UNK -0.0397 9 H 1.7731 -1.6909 -3.2118 H 1 UNK 0.0638 10 H1 2.4620 -3.5874 -4.5934 H 1 UNK 0.0614 11 H2 2.1550 -6.1556 -3.1417 H 1 UNK 0.0535 12 H3 2.8220 -5.9191 -4.7831 H 1 UNK 0.0535 13 H4 0.8409 -3.9986 -0.6515 H 1 UNK 0.0278 14 H5 2.1217 -5.0940 -1.1124 H 1 UNK 0.0278 15 H6 0.5226 -5.2851 -1.7902 H 1 UNK 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 1 4 4 5 2 5 5 8 1 6 5 6 1 7 6 7 2 8 4 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 1 13 8 14 1 14 8 15 1 @MOLECULE FDBF05147 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4650 0.0100 C.ar 1 UNK 0.0454 2 N 0.0020 -0.0040 0.0020 N.ar 1 UNK -0.2441 3 C1 1.2220 -0.4320 -0.0120 C.ar 1 UNK 0.0956 4 N1 2.1650 0.5590 -0.0160 N.ar 1 UNK -0.3399 5 C2 1.4730 1.8590 -0.0020 C.ar 1 UNK 0.0237 6 C3 3.6170 0.3620 -0.0300 C.3 1 UNK 0.0127 7 H -0.8399 2.0890 0.0211 H 1 UNK 0.0845 8 H1 1.4637 -1.4353 -0.0195 H 1 UNK 0.1028 9 H2 1.8859 2.8048 -0.0006 H 1 UNK 0.0825 10 H3 3.8347 -0.6856 -0.0383 H 1 UNK 0.0456 11 H4 4.0460 0.8086 0.8426 H 1 UNK 0.0456 12 H5 4.0305 0.8192 -0.9046 H 1 UNK 0.0456 @BOND 1 6 4 1 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 5 1 ar 6 2 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 FDBF05148 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4650 0.0100 C.ar 1 UNK 0.0210 2 N 0.0020 -0.0040 0.0020 N.ar 1 UNK -0.3508 3 C1 1.2220 -0.4320 -0.0120 C.ar 1 UNK 0.0933 4 N1 2.1650 0.5590 -0.0160 N.ar 1 UNK -0.2443 5 C2 1.4730 1.8590 -0.0020 C.ar 1 UNK 0.0452 6 H -0.8399 2.0890 0.0211 H 1 UNK 0.0822 7 H1 -0.7972 -0.5789 0.0066 H 1 UNK 0.1662 8 H2 1.4637 -1.4353 -0.0195 H 1 UNK 0.1026 9 H3 1.8859 2.8048 -0.0006 H 1 UNK 0.0845 @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 FDBF05149 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5730 2.7060 -5.5930 C.3 1 UNK 0.0052 2 N 0.9640 2.1330 -4.3030 N.am 1 UNK -0.2796 3 C1 2.0230 2.4870 -3.5530 C.2 1 UNK 0.3087 4 N1 2.1100 1.7770 -2.4230 N.am 1 UNK -0.2387 5 C2 1.1130 0.8750 -2.3250 C.2 1 UNK 0.2378 6 C3 0.2770 1.0500 -3.5770 C.3 1 UNK 0.0926 7 O 0.9250 0.0860 -1.4230 O.2 1 UNK -0.2736 8 O1 2.8090 3.3610 -3.8640 O.2 1 UNK -0.2522 9 H -0.3123 2.2195 -5.9457 H 1 UNK 0.0429 10 H1 1.3634 2.5648 -6.3003 H 1 UNK 0.0429 11 H2 0.3823 3.7523 -5.4754 H 1 UNK 0.0429 12 H3 2.8149 1.8981 -1.7465 H 1 UNK 0.1591 13 H4 0.2633 0.1504 -4.1562 H 1 UNK 0.0560 14 H5 -0.7473 1.2756 -3.3652 H 1 UNK 0.0560 @BOND 1 1 2 1 2 2 6 1 3 2 3 am 4 8 3 2 5 6 5 1 6 3 4 am 7 4 5 am 8 5 7 2 9 1 9 1 10 1 10 1 11 1 11 1 12 4 12 1 13 6 13 1 14 6 14 1 @MOLECULE FDBF05150 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5730 2.7060 -5.5930 C.3 1 UNK 0.0781 2 C1 1.7410 1.3580 -7.5480 C.1 1 UNK -0.1176 3 C2 1.2230 1.9560 -6.6810 C.1 1 UNK -0.0863 4 N 0.9640 2.1330 -4.3030 N.am 1 UNK -0.2654 5 C3 2.0230 2.4870 -3.5530 C.2 1 UNK 0.3097 6 N1 2.1100 1.7770 -2.4230 N.am 1 UNK -0.2387 7 C4 1.1130 0.8750 -2.3250 C.2 1 UNK 0.2379 8 C5 0.2770 1.0500 -3.5770 C.3 1 UNK 0.0938 9 O 0.9250 0.0860 -1.4230 O.2 1 UNK -0.2736 10 O1 2.8090 3.3610 -3.8640 O.2 1 UNK -0.2522 11 H -0.4896 2.6448 -5.7030 H 1 UNK 0.0602 12 H1 0.8777 3.7308 -5.6349 H 1 UNK 0.0602 13 H2 2.1797 0.8516 -8.2822 H 1 UNK 0.1228 14 H3 2.8149 1.8981 -1.7465 H 1 UNK 0.1591 15 H4 0.2633 0.1504 -4.1562 H 1 UNK 0.0561 16 H5 -0.7473 1.2756 -3.3652 H 1 UNK 0.0561 @BOND 1 2 3 3 2 3 1 1 3 1 4 1 4 4 8 1 5 4 5 am 6 10 5 2 7 8 7 1 8 5 6 am 9 6 7 am 10 7 9 2 11 1 11 1 12 1 12 1 13 2 13 1 14 6 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF05151 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.9640 2.1330 -4.3030 N.am 1 UNK -0.1660 2 C 2.0230 2.4870 -3.5530 C.2 1 UNK 0.3298 3 N1 2.1100 1.7770 -2.4230 N.am 1 UNK -0.2339 4 C1 1.1130 0.8750 -2.3250 C.2 1 UNK 0.2602 5 C2 0.2770 1.0500 -3.5770 C.2 1 UNK 0.0839 6 O 0.9250 0.0860 -1.4230 O.2 1 UNK -0.2689 7 O1 2.8090 3.3610 -3.8640 O.2 1 UNK -0.2502 8 H 2.8149 1.8981 -1.7465 H 1 UNK 0.1595 9 H1 -0.5720 0.5333 -3.8551 H 1 UNK 0.0856 @BOND 1 1 2 1 2 1 5 2 3 2 3 am 4 2 7 2 5 3 4 am 6 4 5 1 7 4 6 2 8 3 8 1 9 5 9 1 @MOLECULE FDBF05152 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.3920 -5.7400 -0.5150 S.3 1 UNK -0.0117 2 O -1.3480 -5.5130 -1.9170 O.3 1 UNK -0.3289 3 C -0.3410 -8.2570 -0.7160 C.3 1 UNK -0.0541 4 C1 -1.5740 -7.5160 -0.1950 C.3 1 UNK 0.0167 5 H -1.2507 -4.5631 -2.0878 H 1 UNK 0.2273 6 H1 -0.4483 -9.3047 -0.5272 H 1 UNK 0.0238 7 H2 0.5320 -7.8922 -0.2163 H 1 UNK 0.0238 8 H3 -0.2443 -8.0923 -1.7688 H 1 UNK 0.0238 9 H4 -1.6707 -7.6807 0.8578 H 1 UNK 0.0396 10 H5 -2.4470 -7.8808 -0.6947 H 1 UNK 0.0396 @BOND 1 2 1 1 2 3 4 1 3 1 4 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 FDBF05153 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9250 -5.0440 0.1620 C.3 1 UNK 0.0079 2 S -1.3920 -5.7400 -0.5150 S.3 1 UNK -0.0148 3 O -1.3480 -5.5130 -1.9170 O.3 1 UNK -0.3291 4 H -2.9585 -5.2148 1.2178 H 1 UNK 0.0362 5 H1 -3.7661 -5.5150 -0.3023 H 1 UNK 0.0362 6 H2 -2.9544 -3.9918 -0.0302 H 1 UNK 0.0362 7 H3 -0.5286 -5.8849 -2.2792 H 1 UNK 0.2273 @BOND 1 3 2 1 2 2 1 1 3 1 4 1 4 1 5 1 5 1 6 1 6 3 7 1 @MOLECULE FDBF05154 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0030 -4.9090 -2.4190 C.3 1 UNK 0.0496 2 C1 -5.9350 -5.5040 -1.3600 C.3 1 UNK -0.0392 3 C2 -5.5960 -5.1460 -3.8090 C.3 1 UNK -0.0392 4 O -4.8620 -3.5050 -2.1940 O.3 1 UNK -0.3923 5 H -4.0435 -5.3782 -2.3554 H 1 UNK 0.0588 6 H1 -6.8941 -5.0341 -1.4245 H 1 UNK 0.0254 7 H2 -5.5213 -5.3383 -0.3872 H 1 UNK 0.0254 8 H3 -6.0409 -6.5554 -1.5282 H 1 UNK 0.0254 9 H4 -6.5555 -4.6766 -3.8722 H 1 UNK 0.0254 10 H5 -5.7015 -6.1974 -3.9772 H 1 UNK 0.0254 11 H6 -4.9458 -4.7298 -4.5499 H 1 UNK 0.0254 12 H7 -5.7317 -3.0794 -2.2516 H 1 UNK 0.2098 @BOND 1 3 1 1 2 1 4 1 3 1 2 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 FDBF05155 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9250 -5.0440 0.1620 C.3 1 UNK -0.0032 2 S -1.3920 -5.7400 -0.5150 S.3 1 UNK -0.0881 3 O -1.3480 -5.5130 -1.9170 O.3 1 UNK -0.3404 4 C1 -0.3410 -8.2570 -0.7160 C.3 1 UNK -0.0549 5 C2 -1.5740 -7.5160 -0.1950 C.3 1 UNK 0.0054 6 H -2.9256 -3.9827 0.0255 H 1 UNK 0.0354 7 H1 -2.9884 -5.2694 1.2061 H 1 UNK 0.0354 8 H2 -3.7649 -5.4695 -0.3464 H 1 UNK 0.0354 9 H3 -0.5286 -5.8849 -2.2792 H 1 UNK 0.2262 10 H4 -0.4483 -9.3047 -0.5272 H 1 UNK 0.0238 11 H5 0.5320 -7.8922 -0.2163 H 1 UNK 0.0238 12 H6 -0.2443 -8.0923 -1.7688 H 1 UNK 0.0238 13 H7 -1.6707 -7.6807 0.8578 H 1 UNK 0.0387 14 H8 -2.4470 -7.8808 -0.6947 H 1 UNK 0.0387 @BOND 1 3 2 1 2 4 5 1 3 2 5 1 4 2 1 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 @MOLECULE FDBF05156 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0030 -4.9090 -2.4190 C.3 1 UNK 0.0580 2 C1 -5.9350 -5.5040 -1.3600 C.3 1 UNK -0.0386 3 C2 -5.5960 -5.1460 -3.8090 C.3 1 UNK -0.0386 4 O -4.8620 -3.5050 -2.1940 O.3 1 UNK -0.3476 5 P -3.4430 -2.8040 -1.8950 P.3 1 UNK 0.0731 6 S -2.1640 -3.4590 -3.0810 S.3 1 UNK -0.1255 7 H -4.0435 -5.3782 -2.3554 H 1 UNK 0.0594 8 H1 -6.8941 -5.0341 -1.4245 H 1 UNK 0.0255 9 H2 -5.5213 -5.3383 -0.3872 H 1 UNK 0.0255 10 H3 -6.0409 -6.5554 -1.5282 H 1 UNK 0.0255 11 H4 -6.5555 -4.6766 -3.8722 H 1 UNK 0.0255 12 H5 -5.7015 -6.1974 -3.9772 H 1 UNK 0.0255 13 H6 -4.9458 -4.7298 -4.5499 H 1 UNK 0.0255 14 H7 -3.5619 -1.4385 -2.0548 H 1 UNK 0.0987 15 H8 -2.0468 -4.8048 -2.9235 H 1 UNK 0.1085 @BOND 1 3 1 1 2 6 5 1 3 1 4 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 5 14 1 14 6 15 1 @MOLECULE FDBF05157 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.8480 -3.2330 0.0940 S.3 1 UNK -0.1661 2 C -2.9250 -5.0440 0.1620 C.3 1 UNK 0.0515 3 S1 -1.3920 -5.7400 -0.5150 S.3 1 UNK -0.0752 4 O -1.3480 -5.5130 -1.9170 O.3 1 UNK -0.3394 5 C1 -0.3410 -8.2570 -0.7160 C.3 1 UNK -0.0549 6 C2 -1.5740 -7.5160 -0.1950 C.3 1 UNK 0.0065 7 H -3.9968 -2.7110 0.6013 H 1 UNK 0.1025 8 H1 -3.0411 -5.3582 1.1782 H 1 UNK 0.0500 9 H2 -3.7581 -5.3876 -0.4148 H 1 UNK 0.0500 10 H3 -0.5286 -5.8849 -2.2792 H 1 UNK 0.2263 11 H4 -0.4483 -9.3047 -0.5272 H 1 UNK 0.0238 12 H5 0.5320 -7.8922 -0.2163 H 1 UNK 0.0238 13 H6 -0.2443 -8.0923 -1.7688 H 1 UNK 0.0238 14 H7 -1.6707 -7.6807 0.8578 H 1 UNK 0.0387 15 H8 -2.4470 -7.8808 -0.6947 H 1 UNK 0.0387 @BOND 1 4 3 1 2 5 6 1 3 3 6 1 4 3 2 1 5 1 2 1 6 1 7 1 7 2 8 1 8 2 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 FDBF05158 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0030 -4.9090 -2.4190 C.3 1 UNK -0.0588 2 C1 -5.9350 -5.5040 -1.3600 C.3 1 UNK -0.0655 3 C2 -5.5960 -5.1460 -3.8090 C.3 1 UNK -0.0655 4 H -4.0440 -5.3792 -2.3552 H 1 UNK 0.0260 5 H1 -4.8960 -3.8578 -2.2507 H 1 UNK 0.0260 6 H2 -6.0416 -6.5552 -1.5288 H 1 UNK 0.0230 7 H3 -6.8939 -5.0334 -1.4238 H 1 UNK 0.0230 8 H4 -5.5209 -5.3392 -0.3873 H 1 UNK 0.0230 9 H5 -5.7028 -6.1974 -3.9767 H 1 UNK 0.0230 10 H6 -4.9451 -4.7310 -4.5499 H 1 UNK 0.0230 11 H7 -6.5549 -4.6755 -3.8727 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 FDBF05162 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6120 -1.1940 3.5160 C.ar 1 UNK 0.0590 2 C1 -0.1520 -1.4240 4.6690 C.ar 1 UNK -0.0478 3 C2 0.4650 -1.8900 5.8200 C.ar 1 UNK -0.0610 4 C3 1.8270 -2.1140 5.8330 C.ar 1 UNK -0.0617 5 C4 2.5870 -1.8820 4.6980 C.ar 1 UNK -0.0610 6 C5 1.9900 -1.4250 3.5430 C.ar 1 UNK -0.0478 7 C6 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0280 8 C7 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0978 9 C8 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0280 10 O 0.7040 -0.4850 1.1780 O.3 1 UNK -0.4584 11 C9 -0.0340 -0.7050 2.2840 C.2 1 UNK 0.3394 12 O1 -1.2310 -0.5010 2.2660 O.2 1 UNK -0.2450 13 H -1.1687 -1.2473 4.6610 H 1 UNK 0.0626 14 H1 -0.0949 -2.0696 6.6681 H 1 UNK 0.0618 15 H2 2.2821 -2.4565 6.6936 H 1 UNK 0.0618 16 H3 3.6047 -2.0522 4.7176 H 1 UNK 0.0618 17 H4 2.5595 -1.2537 2.6996 H 1 UNK 0.0626 18 H5 -0.5365 1.8801 -0.8570 H 1 UNK 0.0265 19 H6 0.9848 1.8965 0.0024 H 1 UNK 0.0265 20 H7 -0.5199 1.8712 0.8902 H 1 UNK 0.0265 21 H8 -1.0017 -0.3746 0.0101 H 1 UNK 0.0728 22 H9 1.7217 -0.1262 -1.2648 H 1 UNK 0.0265 23 H10 0.2001 -0.1427 -2.1237 H 1 UNK 0.0265 24 H11 0.7329 -1.5669 -1.2630 H 1 UNK 0.0265 @BOND 1 9 8 1 2 8 7 1 3 8 10 1 4 10 11 1 5 12 11 2 6 11 1 1 7 1 6 ar 8 1 2 ar 9 6 5 ar 10 2 3 ar 11 5 4 ar 12 3 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 7 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 @MOLECULE FDBF05163 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6120 -1.1940 3.5160 C.ar 1 UNK 0.1003 2 C1 -0.1520 -1.4240 4.6690 C.ar 1 UNK 0.1308 3 C2 0.4650 -1.8900 5.8200 C.ar 1 UNK -0.0194 4 C3 1.8270 -2.1140 5.8330 C.ar 1 UNK -0.0583 5 C4 2.5870 -1.8820 4.6980 C.ar 1 UNK -0.0608 6 C5 1.9900 -1.4250 3.5430 C.ar 1 UNK -0.0442 7 C6 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0280 8 C7 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0978 9 C8 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0280 10 O 0.7040 -0.4850 1.1780 O.3 1 UNK -0.4583 11 C9 -0.0340 -0.7050 2.2840 C.2 1 UNK 0.3430 12 O1 -1.2310 -0.5010 2.2660 O.2 1 UNK -0.2448 13 O2 -1.4900 -1.2040 4.6550 O.3 1 UNK -0.5059 14 H -0.0949 -2.0696 6.6681 H 1 UNK 0.0654 15 H1 2.2821 -2.4565 6.6936 H 1 UNK 0.0619 16 H2 3.6047 -2.0522 4.7176 H 1 UNK 0.0618 17 H3 2.5595 -1.2537 2.6996 H 1 UNK 0.0627 18 H4 -0.5365 1.8801 -0.8570 H 1 UNK 0.0265 19 H5 0.9848 1.8965 0.0024 H 1 UNK 0.0265 20 H6 -0.5199 1.8712 0.8902 H 1 UNK 0.0265 21 H7 -1.0017 -0.3746 0.0101 H 1 UNK 0.0728 22 H8 1.7217 -0.1262 -1.2648 H 1 UNK 0.0265 23 H9 0.2001 -0.1427 -2.1237 H 1 UNK 0.0265 24 H10 0.7329 -1.5669 -1.2630 H 1 UNK 0.0265 25 H11 -1.9049 -0.8891 3.8761 H 1 UNK 0.2922 @BOND 1 9 8 1 2 8 7 1 3 8 10 1 4 10 11 1 5 12 11 2 6 11 1 1 7 1 6 ar 8 1 2 ar 9 6 5 ar 10 13 2 1 11 2 3 ar 12 5 4 ar 13 3 4 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 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 25 13 25 1 @MOLECULE FDBF05164 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0280 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0972 3 C2 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0280 4 O 0.7040 -0.4850 1.1780 O.3 1 UNK -0.4641 5 C3 -0.0340 -0.7050 2.2840 C.2 1 UNK 0.2945 6 O1 -1.2310 -0.5010 2.2660 O.2 1 UNK -0.2546 7 H -0.5365 1.8801 -0.8570 H 1 UNK 0.0265 8 H1 0.9848 1.8965 0.0024 H 1 UNK 0.0265 9 H2 -0.5199 1.8712 0.8902 H 1 UNK 0.0265 10 H3 -1.0017 -0.3746 0.0101 H 1 UNK 0.0728 11 H4 1.7217 -0.1262 -1.2648 H 1 UNK 0.0265 12 H5 0.2001 -0.1427 -2.1237 H 1 UNK 0.0265 13 H6 0.7329 -1.5669 -1.2630 H 1 UNK 0.0265 14 H7 0.4182 -1.0469 3.1464 H 1 UNK 0.1512 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 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 5 14 1 @MOLECULE FDBF05165 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8040 -2.7100 -0.8720 O.3 1 UNK -0.5061 2 C -2.8580 -3.7700 -1.7170 C.ar 1 UNK 0.1257 3 C1 -3.5590 -3.6710 -2.9270 C.ar 1 UNK 0.0387 4 C2 -3.6040 -4.7680 -3.7910 C.ar 1 UNK -0.0494 5 C3 -2.9690 -5.9410 -3.4460 C.ar 1 UNK -0.0609 6 C4 -2.2810 -6.0370 -2.2460 C.ar 1 UNK -0.0583 7 C5 -2.2250 -4.9590 -1.3850 C.ar 1 UNK -0.0195 8 C6 -4.2370 -2.4130 -3.2900 C.2 1 UNK 0.0752 9 O1 -4.1960 -1.4610 -2.5360 O.co2 1 UNK -0.5445 10 O2 -4.9020 -2.3190 -4.4580 O.co2 1 UNK -0.5445 11 H -3.2323 -1.9080 -1.0985 H 1 UNK 0.2922 12 H1 -4.1123 -4.6998 -4.6866 H 1 UNK 0.0625 13 H2 -3.0056 -6.7517 -4.0835 H 1 UNK 0.0618 14 H3 -1.8081 -6.9192 -1.9949 H 1 UNK 0.0619 15 H4 -1.7116 -5.0379 -0.4933 H 1 UNK 0.0654 @BOND 1 10 8 ar 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 8 3 1 6 8 9 ar 7 3 2 ar 8 6 7 ar 9 2 7 ar 10 2 1 1 11 1 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF05166 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 P -1.3860 -1.9480 -0.8680 P.3 1 UNK 0.0054 2 S -0.9500 -1.4380 -2.6070 S.3 1 UNK -0.1377 3 C -0.9810 -0.4030 2.4980 C.3 1 UNK -0.0497 4 C1 -1.9670 -0.9280 1.4520 C.3 1 UNK 0.0060 5 C2 -3.3400 -0.2940 1.6830 C.3 1 UNK -0.0497 6 N -1.4870 -0.5800 0.1080 N.3 1 UNK -0.2870 7 H -0.4106 -2.7922 -0.3777 H 1 UNK 0.0850 8 H1 -1.9114 -0.6061 -3.0899 H 1 UNK 0.1076 9 H2 -0.0205 -0.8462 2.3368 H 1 UNK 0.0245 10 H3 -1.3310 -0.6564 3.4769 H 1 UNK 0.0245 11 H4 -0.9021 0.6606 2.4116 H 1 UNK 0.0245 12 H5 -2.0457 -1.9916 1.5380 H 1 UNK 0.0458 13 H6 -3.2608 0.7696 1.5969 H 1 UNK 0.0245 14 H7 -3.6898 -0.5475 2.6619 H 1 UNK 0.0245 15 H8 -4.0298 -0.6607 0.9518 H 1 UNK 0.0245 16 H9 -2.1339 0.0852 -0.3156 H 1 UNK 0.1274 @BOND 1 2 1 1 2 1 6 1 3 6 4 1 4 4 5 1 5 4 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 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 @MOLECULE FDBF05167 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8580 -3.7700 -1.7170 C.ar 1 UNK -0.0529 2 C1 -3.5590 -3.6710 -2.9270 C.ar 1 UNK -0.0027 3 C2 -3.6040 -4.7680 -3.7910 C.ar 1 UNK -0.0529 4 C3 -2.9690 -5.9410 -3.4460 C.ar 1 UNK -0.0611 5 C4 -2.2810 -6.0370 -2.2460 C.ar 1 UNK -0.0617 6 C5 -2.2250 -4.9590 -1.3850 C.ar 1 UNK -0.0611 7 C6 -4.2370 -2.4130 -3.2900 C.2 1 UNK 0.0717 8 O -4.1960 -1.4610 -2.5360 O.co2 1 UNK -0.5446 9 O1 -4.9020 -2.3190 -4.4580 O.co2 1 UNK -0.5446 10 H -2.8131 -2.9622 -1.0763 H 1 UNK 0.0624 11 H1 -4.1123 -4.6998 -4.6866 H 1 UNK 0.0624 12 H2 -3.0056 -6.7517 -4.0835 H 1 UNK 0.0618 13 H3 -1.8081 -6.9192 -1.9949 H 1 UNK 0.0618 14 H4 -1.7116 -5.0379 -0.4933 H 1 UNK 0.0618 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 9 ar 10 1 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF05171 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3420 1.9600 0.1520 C.3 1 UNK -0.0538 2 C1 -0.2140 0.4360 0.1680 C.3 1 UNK -0.0034 3 C2 0.4870 -0.0040 1.4550 C.3 1 UNK -0.0538 4 S -1.8660 -0.3100 0.0940 S.3 1 UNK -0.1754 5 H -0.8322 2.2673 -0.7481 H 1 UNK 0.0240 6 H1 0.6323 2.4002 0.1957 H 1 UNK 0.0240 7 H2 -0.9156 2.2786 0.9972 H 1 UNK 0.0240 8 H3 0.3597 0.1175 -0.6771 H 1 UNK 0.0404 9 H4 -0.0866 0.3144 2.3003 H 1 UNK 0.0240 10 H5 1.4613 0.4361 1.4988 H 1 UNK 0.0240 11 H6 0.5764 -1.0702 1.4658 H 1 UNK 0.0240 12 H7 -2.5949 0.0951 1.1684 H 1 UNK 0.1019 @BOND 1 4 2 1 2 1 2 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 3 10 1 10 3 11 1 11 4 12 1 @MOLECULE FDBF05172 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3420 1.9600 0.1520 C.3 1 UNK -0.0536 2 C1 -0.2140 0.4360 0.1680 C.3 1 UNK -0.0004 3 C2 0.4870 -0.0040 1.4550 C.3 1 UNK -0.0536 4 S -1.8660 -0.3100 0.0940 S.3 1 UNK -0.1582 5 C3 -2.4680 0.1930 -1.5420 C.3 1 UNK -0.0089 6 C4 -3.8750 -0.3670 -1.7620 C.3 1 UNK -0.0562 7 H -0.8322 2.2673 -0.7481 H 1 UNK 0.0240 8 H1 0.6323 2.4002 0.1957 H 1 UNK 0.0240 9 H2 -0.9156 2.2786 0.9972 H 1 UNK 0.0240 10 H3 0.3597 0.1175 -0.6771 H 1 UNK 0.0407 11 H4 -0.0866 0.3144 2.3003 H 1 UNK 0.0240 12 H5 1.4613 0.4361 1.4988 H 1 UNK 0.0240 13 H6 0.5764 -1.0702 1.4658 H 1 UNK 0.0240 14 H7 -2.4963 1.2611 -1.5988 H 1 UNK 0.0374 15 H8 -1.8109 -0.1869 -2.2962 H 1 UNK 0.0374 16 H9 -4.5320 0.0129 -1.0078 H 1 UNK 0.0238 17 H10 -3.8467 -1.4351 -1.7053 H 1 UNK 0.0238 18 H11 -4.2301 -0.0704 -2.7268 H 1 UNK 0.0238 @BOND 1 6 5 1 2 5 4 1 3 4 2 1 4 1 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 3 12 1 12 3 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF05173 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5720 -3.5380 -0.7170 C.ar 1 UNK 0.2800 2 N -3.9770 -4.4870 0.0850 N.ar 1 UNK -0.1848 3 O -4.1970 -5.5160 -0.5110 O.2 1 UNK -0.3848 4 C1 -3.9510 -5.3880 -1.8270 C.ar 1 UNK 0.1253 5 C2 -3.5360 -4.1000 -2.0160 C.ar 1 UNK 0.0426 6 O1 -3.2460 -2.2670 -0.3720 O.2 1 UNK -0.2651 7 H -4.0894 -4.3775 1.0569 H 1 UNK 0.2107 8 H1 -4.0549 -6.1172 -2.5499 H 1 UNK 0.1057 9 H2 -3.2606 -3.6433 -2.8995 H 1 UNK 0.0704 @BOND 1 5 4 ar 2 5 1 ar 3 4 3 ar 4 1 6 2 5 1 2 ar 6 3 2 ar 7 2 7 1 8 4 8 1 9 5 9 1 @MOLECULE FDBF05174 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0990 -6.4330 -2.8630 C.ar 1 UNK 0.0199 2 C1 -4.5370 -7.7110 -2.5120 C.ar 1 UNK -0.0510 3 C2 -4.6790 -8.6800 -3.4840 C.ar 1 UNK -0.0611 4 C3 -4.3780 -8.3900 -4.8030 C.ar 1 UNK -0.0617 5 C4 -3.9380 -7.1270 -5.1570 C.ar 1 UNK -0.0611 6 C5 -3.7970 -6.1470 -4.1950 C.ar 1 UNK -0.0510 7 C6 -3.5720 -3.5380 -0.7170 C.ar 1 UNK 0.0706 8 N -3.9770 -4.4870 0.0850 N.ar 1 UNK -0.0861 9 O -4.1970 -5.5160 -0.5110 O.2 1 UNK -0.3547 10 C7 -3.9510 -5.3880 -1.8270 C.ar 1 UNK 0.1672 11 C8 -3.5360 -4.1000 -2.0160 C.ar 1 UNK 0.0051 12 H -4.7542 -7.9307 -1.5273 H 1 UNK 0.0625 13 H1 -5.0104 -9.6229 -3.2267 H 1 UNK 0.0618 14 H2 -4.4822 -9.1191 -5.5259 H 1 UNK 0.0618 15 H3 -3.7147 -6.9170 -6.1424 H 1 UNK 0.0618 16 H4 -3.4690 -5.2051 -4.4603 H 1 UNK 0.0625 17 H5 -3.3269 -2.5703 -0.4552 H 1 UNK 0.0864 18 H6 -3.2606 -3.6433 -2.8995 H 1 UNK 0.0672 @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 10 1 8 11 10 ar 9 11 7 ar 10 10 9 ar 11 7 8 ar 12 9 8 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 11 18 1 @MOLECULE FDBF05175 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0990 -6.4330 -2.8630 C.ar 1 UNK 0.0200 2 C1 -4.5370 -7.7110 -2.5120 C.ar 1 UNK -0.0510 3 C2 -4.6790 -8.6800 -3.4840 C.ar 1 UNK -0.0611 4 C3 -4.3780 -8.3900 -4.8030 C.ar 1 UNK -0.0617 5 C4 -3.9380 -7.1270 -5.1570 C.ar 1 UNK -0.0611 6 C5 -3.7970 -6.1470 -4.1950 C.ar 1 UNK -0.0510 7 C6 -3.5720 -3.5380 -0.7170 C.ar 1 UNK 0.2807 8 N -3.9770 -4.4870 0.0850 N.ar 1 UNK -0.1841 9 O -4.1970 -5.5160 -0.5110 O.2 1 UNK -0.3765 10 C7 -3.9510 -5.3880 -1.8270 C.ar 1 UNK 0.1683 11 C8 -3.5360 -4.1000 -2.0160 C.ar 1 UNK 0.0507 12 O1 -3.2460 -2.2670 -0.3720 O.2 1 UNK -0.2651 13 H -4.7542 -7.9307 -1.5273 H 1 UNK 0.0625 14 H1 -5.0104 -9.6229 -3.2267 H 1 UNK 0.0618 15 H2 -4.4822 -9.1191 -5.5259 H 1 UNK 0.0618 16 H3 -3.7147 -6.9170 -6.1424 H 1 UNK 0.0618 17 H4 -3.4690 -5.2051 -4.4603 H 1 UNK 0.0625 18 H5 -4.0894 -4.3775 1.0569 H 1 UNK 0.2107 19 H6 -3.2606 -3.6433 -2.8995 H 1 UNK 0.0711 @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 10 1 8 11 10 ar 9 11 7 ar 10 10 9 ar 11 7 12 2 12 7 8 ar 13 9 8 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 11 19 1 @MOLECULE FDBF05176 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5720 -3.5380 -0.7170 C.ar 1 UNK 0.0700 2 N -3.9770 -4.4870 0.0850 N.ar 1 UNK -0.0868 3 O -4.1970 -5.5160 -0.5110 O.2 1 UNK -0.3630 4 C1 -3.9510 -5.3880 -1.8270 C.ar 1 UNK 0.1242 5 C2 -3.5360 -4.1000 -2.0160 C.ar 1 UNK -0.0030 6 H -3.3269 -2.5703 -0.4552 H 1 UNK 0.0864 7 H1 -4.0549 -6.1172 -2.5499 H 1 UNK 0.1057 8 H2 -3.2606 -3.6433 -2.8995 H 1 UNK 0.0665 @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 FDBF05177 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4120 -7.3960 7.1600 C.3 1 UNK 0.0234 2 C1 -3.2250 -7.5580 5.5320 C.2 1 UNK -0.1022 3 C2 -2.7810 -7.0310 6.6470 C.2 1 UNK -0.0839 4 C3 -0.6030 -6.1420 7.3700 C.ar 1 UNK 0.1086 5 O 0.1850 -5.5540 6.4550 O.2 1 UNK -0.4675 6 C4 0.7470 -4.4560 6.9880 C.ar 1 UNK 0.0921 7 C5 0.3260 -4.3390 8.2610 C.ar 1 UNK -0.0236 8 C6 -0.5440 -5.4260 8.5070 C.ar 1 UNK -0.0204 9 H -0.9193 -8.0229 6.4465 H 1 UNK 0.0386 10 H1 -1.5070 -7.9187 8.0888 H 1 UNK 0.0386 11 H2 -4.1626 -7.3080 5.1806 H 1 UNK 0.0532 12 H3 -2.6370 -8.2229 5.0055 H 1 UNK 0.0532 13 H4 -3.3690 -6.3661 7.1735 H 1 UNK 0.0571 14 H5 1.3917 -3.8120 6.5037 H 1 UNK 0.1029 15 H6 0.5880 -3.5978 8.9295 H 1 UNK 0.0649 16 H7 -1.0386 -5.6307 9.3893 H 1 UNK 0.0652 @BOND 1 2 3 2 2 5 6 ar 3 5 4 ar 4 3 1 1 5 6 7 ar 6 1 4 1 7 4 8 ar 8 7 8 ar 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 16 8 16 1 @MOLECULE FDBF05178 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.1630 -4.7560 9.5880 S.O2 1 UNK 0.0769 2 O 2.3390 -4.8110 10.9980 O.3 1 UNK -0.2542 3 O1 1.1010 -5.4560 8.9550 O.2 1 UNK -0.1477 4 C 3.7330 -5.0770 8.7380 C.3 1 UNK 0.0815 5 O2 1.8690 -3.2900 9.3040 O.2 1 UNK -0.1477 6 H 2.5325 -5.7234 11.2643 H 1 UNK 0.2445 7 H1 3.5814 -5.0316 7.6798 H 1 UNK 0.0489 8 H2 4.0912 -6.0491 9.0056 H 1 UNK 0.0489 9 H3 4.4524 -4.3397 9.0272 H 1 UNK 0.0489 @BOND 1 4 1 1 2 3 1 2 3 5 1 2 4 1 2 1 5 2 6 1 6 4 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF05179 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.1630 -4.7560 9.5880 S.O2 1 UNK 0.1178 2 O 2.3390 -4.8110 10.9980 O.2 1 UNK -0.1370 3 O1 1.1010 -5.4560 8.9550 O.2 1 UNK -0.1370 4 C 3.7330 -5.0770 8.7380 C.3 1 UNK 0.0920 5 C1 0.5450 -2.5570 5.4620 C.ar 1 UNK -0.0615 6 C2 1.9120 -2.5290 5.7500 C.ar 1 UNK -0.0582 7 C3 2.3490 -2.7680 7.0340 C.ar 1 UNK -0.0171 8 C4 1.4330 -3.0500 8.0400 C.ar 1 UNK 0.1564 9 C5 0.0730 -3.0850 7.7580 C.ar 1 UNK -0.0171 10 C6 -0.3730 -2.8400 6.4780 C.ar 1 UNK -0.0582 11 O2 1.8690 -3.2900 9.3040 O.3 1 UNK -0.3463 12 H 3.5814 -5.0316 7.6798 H 1 UNK 0.0499 13 H1 4.0912 -6.0491 9.0056 H 1 UNK 0.0499 14 H2 4.4524 -4.3397 9.0272 H 1 UNK 0.0499 15 H3 0.2140 -2.3694 4.5027 H 1 UNK 0.0618 16 H4 2.5936 -2.3294 5.0012 H 1 UNK 0.0619 17 H5 3.3579 -2.7376 7.2492 H 1 UNK 0.0655 18 H6 -0.6038 -3.2948 8.5083 H 1 UNK 0.0655 19 H7 -1.3833 -2.8653 6.2692 H 1 UNK 0.0619 @BOND 1 5 6 ar 2 5 10 ar 3 6 7 ar 4 10 9 ar 5 7 8 ar 6 9 8 ar 7 8 11 1 8 4 1 1 9 3 1 2 10 11 1 1 11 1 2 2 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 9 18 1 19 10 19 1 @MOLECULE FDBF05180 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5920 -0.1610 -0.8480 C.3 1 UNK -0.0601 2 C1 0.9210 -1.4760 -0.4460 C.3 1 UNK -0.0157 3 C2 1.3820 -1.8740 0.9320 C.2 1 UNK 0.0378 4 N 0.5350 -1.9140 1.9130 N.2 1 UNK -0.1595 5 C3 2.8280 -2.2270 1.1700 C.3 1 UNK -0.0245 6 N1 0.9310 -2.2550 3.0930 N.2 1 UNK -0.1655 7 C4 0.0710 -2.2950 4.0880 C.2 1 UNK 0.0135 8 H 1.2647 0.1218 -1.8267 H 1 UNK 0.0233 9 H1 2.6543 -0.2888 -0.8503 H 1 UNK 0.0233 10 H2 1.3262 0.6036 -0.1482 H 1 UNK 0.0233 11 H3 1.1868 -2.2406 -1.1458 H 1 UNK 0.0323 12 H4 -0.1414 -1.3484 -0.4438 H 1 UNK 0.0323 13 H5 3.3724 -2.1382 0.2531 H 1 UNK 0.0290 14 H6 2.8952 -3.2328 1.5287 H 1 UNK 0.0290 15 H7 3.2428 -1.5605 1.8971 H 1 UNK 0.0290 16 H8 0.3865 -2.5675 5.0321 H 1 UNK 0.0763 17 H9 -0.9190 -2.0538 3.9244 H 1 UNK 0.0763 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 4 6 1 6 6 7 2 7 1 8 1 8 1 9 1 9 1 10 1 10 2 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 @MOLECULE FDBF05181 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0740 -0.5130 -0.0680 C.3 1 UNK -0.0468 2 C1 0.9770 -0.4540 -1.3170 C.2 1 UNK -0.0913 3 C2 2.2170 -0.8720 -1.2540 C.2 1 UNK -0.0913 4 C3 0.1660 -0.6860 -2.5650 C.3 1 UNK -0.0468 5 H 4.0481 -0.9386 -0.1900 H 1 UNK 0.0272 6 H1 2.6263 -0.8969 0.8248 H 1 UNK 0.0272 7 H2 3.1562 0.5514 0.0035 H 1 UNK 0.0272 8 H3 0.5557 0.0344 -0.5114 H 1 UNK 0.0566 9 H4 2.6069 -1.4473 -2.0169 H 1 UNK 0.0566 10 H5 0.7629 -1.2025 -3.2874 H 1 UNK 0.0272 11 H6 -0.1463 0.2549 -2.9675 H 1 UNK 0.0272 12 H7 -0.6947 -1.2753 -2.3266 H 1 UNK 0.0272 @BOND 1 4 2 1 2 2 3 2 3 3 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 FDBF05182 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0740 -0.5130 -0.0680 C.3 1 UNK -0.0466 2 C1 0.5000 1.7700 -0.3300 C.3 1 UNK -0.0616 3 C2 0.3620 0.2580 -0.1400 C.3 1 UNK -0.0349 4 C3 0.9770 -0.4540 -1.3170 C.2 1 UNK -0.0770 5 C4 2.2170 -0.8720 -1.2540 C.2 1 UNK -0.0881 6 C5 0.1660 -0.6860 -2.5650 C.3 1 UNK -0.0438 7 H 4.0481 -0.9386 -0.1900 H 1 UNK 0.0272 8 H1 2.6263 -0.8969 0.8248 H 1 UNK 0.0272 9 H2 3.1562 0.5514 0.0035 H 1 UNK 0.0272 10 H3 0.0633 2.2758 0.5057 H 1 UNK 0.0233 11 H4 -0.0030 2.0641 -1.2275 H 1 UNK 0.0233 12 H5 1.5361 2.0274 -0.4011 H 1 UNK 0.0233 13 H6 0.8650 -0.0361 0.7574 H 1 UNK 0.0307 14 H7 -0.6741 0.0004 -0.0688 H 1 UNK 0.0307 15 H8 2.6069 -1.4473 -2.0169 H 1 UNK 0.0569 16 H9 0.7632 -1.2017 -3.2877 H 1 UNK 0.0274 17 H10 -0.1470 0.2549 -2.9670 H 1 UNK 0.0274 18 H11 -0.6942 -1.2760 -2.3268 H 1 UNK 0.0274 @BOND 1 6 4 1 2 4 5 2 3 4 3 1 4 5 1 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 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 @MOLECULE FDBF05183 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0740 -0.5130 -0.0680 C.3 1 UNK -0.0376 2 C1 3.5200 -1.7910 0.6450 C.3 1 UNK -0.0618 3 C2 0.9770 -0.4540 -1.3170 C.2 1 UNK -0.0910 4 C3 2.2170 -0.8720 -1.2540 C.2 1 UNK -0.0885 5 C4 0.1660 -0.6860 -2.5650 C.3 1 UNK -0.0468 6 H 2.5101 0.0945 0.6086 H 1 UNK 0.0305 7 H1 3.9348 0.0283 -0.4010 H 1 UNK 0.0305 8 H2 2.6593 -2.3325 0.9781 H 1 UNK 0.0233 9 H3 4.1287 -1.5357 1.4871 H 1 UNK 0.0233 10 H4 4.0839 -2.3986 -0.0316 H 1 UNK 0.0233 11 H5 0.5557 0.0344 -0.5114 H 1 UNK 0.0566 12 H6 2.6069 -1.4473 -2.0169 H 1 UNK 0.0569 13 H7 0.7629 -1.2025 -3.2874 H 1 UNK 0.0272 14 H8 -0.1463 0.2549 -2.9675 H 1 UNK 0.0272 15 H9 -0.6947 -1.2753 -2.3266 H 1 UNK 0.0272 @BOND 1 5 3 1 2 3 4 2 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 2 10 1 10 3 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF05184 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9770 -0.4540 -1.3170 C.2 1 UNK -0.0910 2 C1 2.2170 -0.8720 -1.2540 C.2 1 UNK -0.1026 3 C2 -0.6580 -1.9660 -2.4080 C.3 1 UNK -0.0207 4 C3 -1.4810 -2.2020 -3.6750 C.3 1 UNK 0.0852 5 O -1.2190 -3.3880 -4.4290 O.3 1 UNK -0.3685 6 C4 -2.4440 -3.3920 -3.6890 C.3 1 UNK 0.0824 7 C5 -3.7500 -3.2430 -4.4720 C.3 1 UNK -0.0362 8 C6 0.1660 -0.6860 -2.5650 C.3 1 UNK -0.0326 9 H 0.5557 0.0344 -0.5114 H 1 UNK 0.0566 10 H1 2.6385 -1.3604 -2.0595 H 1 UNK 0.0532 11 H2 2.7723 -0.7129 -0.3988 H 1 UNK 0.0532 12 H3 -0.0011 -2.7957 -2.2498 H 1 UNK 0.0294 13 H4 -1.3153 -1.8661 -1.5696 H 1 UNK 0.0294 14 H5 -1.5476 -1.1550 -3.8855 H 1 UNK 0.0622 15 H6 -2.8986 -4.0238 -2.9548 H 1 UNK 0.0619 16 H7 -3.5857 -2.6165 -5.3237 H 1 UNK 0.0255 17 H8 -4.4946 -2.8018 -3.8429 H 1 UNK 0.0255 18 H9 -4.0830 -4.2066 -4.7969 H 1 UNK 0.0255 19 H10 -0.4908 0.1438 -2.7228 H 1 UNK 0.0308 20 H11 0.8230 -0.7857 -3.4036 H 1 UNK 0.0308 @BOND 1 7 6 1 2 5 6 1 3 5 4 1 4 6 4 1 5 4 3 1 6 8 3 1 7 8 1 1 8 1 2 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 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF05185 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5000 1.7700 -0.3300 C.3 1 UNK -0.0616 2 C1 0.3620 0.2580 -0.1400 C.3 1 UNK -0.0349 3 C2 0.9770 -0.4540 -1.3170 C.2 1 UNK -0.0771 4 C3 2.2170 -0.8720 -1.2540 C.2 1 UNK -0.0995 5 C4 -0.6580 -1.9660 -2.4080 C.3 1 UNK -0.0616 6 C5 0.1660 -0.6860 -2.5650 C.3 1 UNK -0.0349 7 H 0.0633 2.2758 0.5057 H 1 UNK 0.0233 8 H1 -0.0030 2.0641 -1.2275 H 1 UNK 0.0233 9 H2 1.5361 2.0274 -0.4011 H 1 UNK 0.0233 10 H3 0.8650 -0.0361 0.7574 H 1 UNK 0.0307 11 H4 -0.6741 0.0004 -0.0688 H 1 UNK 0.0307 12 H5 2.6387 -1.3597 -2.0598 H 1 UNK 0.0534 13 H6 2.7721 -0.7136 -0.3986 H 1 UNK 0.0534 14 H7 -1.2339 -2.1304 -3.2947 H 1 UNK 0.0233 15 H8 -1.3150 -1.8666 -1.5693 H 1 UNK 0.0233 16 H9 -0.0012 -2.7959 -2.2503 H 1 UNK 0.0233 17 H10 -0.4908 0.1438 -2.7228 H 1 UNK 0.0307 18 H11 0.8230 -0.7857 -3.4036 H 1 UNK 0.0307 @BOND 1 6 5 1 2 6 3 1 3 3 4 2 4 3 2 1 5 1 2 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 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF05186 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0740 -0.5130 -0.0680 C.3 1 UNK -0.0374 2 C1 3.5200 -1.7910 0.6450 C.3 1 UNK -0.0618 3 C2 0.5000 1.7700 -0.3300 C.3 1 UNK -0.0616 4 C3 0.3620 0.2580 -0.1400 C.3 1 UNK -0.0349 5 C4 0.9770 -0.4540 -1.3170 C.2 1 UNK -0.0768 6 C5 2.2170 -0.8720 -1.2540 C.2 1 UNK -0.0853 7 C6 0.1660 -0.6860 -2.5650 C.3 1 UNK -0.0438 8 H 2.5101 0.0945 0.6086 H 1 UNK 0.0305 9 H1 3.9348 0.0283 -0.4010 H 1 UNK 0.0305 10 H2 2.6593 -2.3325 0.9781 H 1 UNK 0.0233 11 H3 4.1287 -1.5357 1.4871 H 1 UNK 0.0233 12 H4 4.0839 -2.3986 -0.0316 H 1 UNK 0.0233 13 H5 0.0633 2.2758 0.5057 H 1 UNK 0.0233 14 H6 -0.0030 2.0641 -1.2275 H 1 UNK 0.0233 15 H7 1.5361 2.0274 -0.4011 H 1 UNK 0.0233 16 H8 0.8650 -0.0361 0.7574 H 1 UNK 0.0307 17 H9 -0.6741 0.0004 -0.0688 H 1 UNK 0.0307 18 H10 2.6069 -1.4473 -2.0169 H 1 UNK 0.0571 19 H11 0.7632 -1.2017 -3.2877 H 1 UNK 0.0274 20 H12 -0.1470 0.2549 -2.9670 H 1 UNK 0.0274 21 H13 -0.6942 -1.2760 -2.3268 H 1 UNK 0.0274 @BOND 1 7 5 1 2 5 6 2 3 5 4 1 4 6 1 1 5 3 4 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 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF05187 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0740 -0.5130 -0.0680 C.3 1 UNK -0.0466 2 C1 0.5000 1.7700 -0.3300 C.3 1 UNK -0.0616 3 C2 0.3620 0.2580 -0.1400 C.3 1 UNK -0.0346 4 C3 0.9770 -0.4540 -1.3170 C.2 1 UNK -0.0742 5 C4 2.2170 -0.8720 -1.2540 C.2 1 UNK -0.0879 6 C5 -0.6580 -1.9660 -2.4080 C.3 1 UNK -0.0616 7 C6 0.1660 -0.6860 -2.5650 C.3 1 UNK -0.0346 8 H 4.0481 -0.9386 -0.1900 H 1 UNK 0.0272 9 H1 2.6263 -0.8969 0.8248 H 1 UNK 0.0272 10 H2 3.1562 0.5514 0.0035 H 1 UNK 0.0272 11 H3 0.0633 2.2758 0.5057 H 1 UNK 0.0233 12 H4 -0.0030 2.0641 -1.2275 H 1 UNK 0.0233 13 H5 1.5361 2.0274 -0.4011 H 1 UNK 0.0233 14 H6 0.8650 -0.0361 0.7574 H 1 UNK 0.0307 15 H7 -0.6741 0.0004 -0.0688 H 1 UNK 0.0307 16 H8 2.6069 -1.4473 -2.0169 H 1 UNK 0.0569 17 H9 -1.2339 -2.1304 -3.2947 H 1 UNK 0.0233 18 H10 -1.3150 -1.8666 -1.5693 H 1 UNK 0.0233 19 H11 -0.0012 -2.7959 -2.2503 H 1 UNK 0.0233 20 H12 -0.4908 0.1438 -2.7228 H 1 UNK 0.0307 21 H13 0.8230 -0.7857 -3.4036 H 1 UNK 0.0307 @BOND 1 7 6 1 2 7 4 1 3 4 5 2 4 4 3 1 5 5 1 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 2 13 1 13 3 14 1 14 3 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 FDBF05188 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0740 -0.5130 -0.0680 C.3 1 UNK -0.0376 2 C1 3.5200 -1.7910 0.6450 C.3 1 UNK -0.0618 3 C2 0.9770 -0.4540 -1.3170 C.2 1 UNK -0.0882 4 C3 2.2170 -0.8720 -1.2540 C.2 1 UNK -0.0882 5 C4 -0.6580 -1.9660 -2.4080 C.3 1 UNK -0.0618 6 C5 0.1660 -0.6860 -2.5650 C.3 1 UNK -0.0376 7 H 2.5101 0.0945 0.6086 H 1 UNK 0.0305 8 H1 3.9348 0.0283 -0.4010 H 1 UNK 0.0305 9 H2 2.6593 -2.3325 0.9781 H 1 UNK 0.0233 10 H3 4.1287 -1.5357 1.4871 H 1 UNK 0.0233 11 H4 4.0839 -2.3986 -0.0316 H 1 UNK 0.0233 12 H5 0.5557 0.0344 -0.5114 H 1 UNK 0.0569 13 H6 2.6069 -1.4473 -2.0169 H 1 UNK 0.0569 14 H7 -1.2339 -2.1304 -3.2947 H 1 UNK 0.0233 15 H8 -1.3150 -1.8666 -1.5693 H 1 UNK 0.0233 16 H9 -0.0012 -2.7959 -2.2503 H 1 UNK 0.0233 17 H10 -0.4908 0.1438 -2.7228 H 1 UNK 0.0305 18 H11 0.8230 -0.7857 -3.4036 H 1 UNK 0.0305 @BOND 1 6 5 1 2 6 3 1 3 3 4 2 4 4 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 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF05189 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0740 -0.5130 -0.0680 C.3 1 UNK -0.0468 2 C1 0.9770 -0.4540 -1.3170 C.2 1 UNK -0.0881 3 C2 2.2170 -0.8720 -1.2540 C.2 1 UNK -0.0910 4 C3 -0.6580 -1.9660 -2.4080 C.3 1 UNK -0.0207 5 C4 -1.4810 -2.2020 -3.6750 C.3 1 UNK 0.0852 6 O -1.2190 -3.3880 -4.4290 O.3 1 UNK -0.3685 7 C5 -2.4440 -3.3920 -3.6890 C.3 1 UNK 0.0824 8 C6 -3.7500 -3.2430 -4.4720 C.3 1 UNK -0.0362 9 C7 0.1660 -0.6860 -2.5650 C.3 1 UNK -0.0323 10 H 4.0481 -0.9386 -0.1900 H 1 UNK 0.0272 11 H1 2.6263 -0.8969 0.8248 H 1 UNK 0.0272 12 H2 3.1562 0.5514 0.0035 H 1 UNK 0.0272 13 H3 0.5557 0.0344 -0.5114 H 1 UNK 0.0569 14 H4 2.6069 -1.4473 -2.0169 H 1 UNK 0.0566 15 H5 -0.0011 -2.7957 -2.2498 H 1 UNK 0.0294 16 H6 -1.3153 -1.8661 -1.5696 H 1 UNK 0.0294 17 H7 -1.5476 -1.1550 -3.8855 H 1 UNK 0.0622 18 H8 -2.8986 -4.0238 -2.9548 H 1 UNK 0.0619 19 H9 -3.5857 -2.6165 -5.3237 H 1 UNK 0.0255 20 H10 -4.4946 -2.8018 -3.8429 H 1 UNK 0.0255 21 H11 -4.0830 -4.2066 -4.7969 H 1 UNK 0.0255 22 H12 -0.4908 0.1438 -2.7228 H 1 UNK 0.0308 23 H13 0.8230 -0.7857 -3.4036 H 1 UNK 0.0308 @BOND 1 8 7 1 2 6 7 1 3 6 5 1 4 7 5 1 5 5 4 1 6 9 4 1 7 9 2 1 8 2 3 2 9 3 1 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 5 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 @MOLECULE FDBF05190 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0740 -0.5130 -0.0680 C.3 1 UNK -0.0374 2 C1 3.5200 -1.7910 0.6450 C.3 1 UNK -0.0618 3 C2 0.5000 1.7700 -0.3300 C.3 1 UNK -0.0616 4 C3 0.3620 0.2580 -0.1400 C.3 1 UNK -0.0346 5 C4 0.9770 -0.4540 -1.3170 C.2 1 UNK -0.0740 6 C5 2.2170 -0.8720 -1.2540 C.2 1 UNK -0.0850 7 C6 -0.6580 -1.9660 -2.4080 C.3 1 UNK -0.0616 8 C7 0.1660 -0.6860 -2.5650 C.3 1 UNK -0.0346 9 H 2.5101 0.0945 0.6086 H 1 UNK 0.0305 10 H1 3.9348 0.0283 -0.4010 H 1 UNK 0.0305 11 H2 2.6593 -2.3325 0.9781 H 1 UNK 0.0233 12 H3 4.1287 -1.5357 1.4871 H 1 UNK 0.0233 13 H4 4.0839 -2.3986 -0.0316 H 1 UNK 0.0233 14 H5 0.0633 2.2758 0.5057 H 1 UNK 0.0233 15 H6 -0.0030 2.0641 -1.2275 H 1 UNK 0.0233 16 H7 1.5361 2.0274 -0.4011 H 1 UNK 0.0233 17 H8 0.8650 -0.0361 0.7574 H 1 UNK 0.0307 18 H9 -0.6741 0.0004 -0.0688 H 1 UNK 0.0307 19 H10 2.6069 -1.4473 -2.0169 H 1 UNK 0.0572 20 H11 -1.2339 -2.1304 -3.2947 H 1 UNK 0.0233 21 H12 -1.3150 -1.8666 -1.5693 H 1 UNK 0.0233 22 H13 -0.0012 -2.7959 -2.2503 H 1 UNK 0.0233 23 H14 -0.4908 0.1438 -2.7228 H 1 UNK 0.0307 24 H15 0.8230 -0.7857 -3.4036 H 1 UNK 0.0307 @BOND 1 8 7 1 2 8 5 1 3 5 6 2 4 5 4 1 5 6 1 1 6 3 4 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 4 17 1 17 4 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 7 22 1 22 8 23 1 23 8 24 1 @MOLECULE FDBF05191 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9720 -0.1900 -2.4850 C.3 1 UNK -0.0626 2 C1 0.9210 -1.5120 -1.7160 C.3 1 UNK -0.0247 3 C2 -0.5180 -1.7900 -1.2750 C.3 1 UNK 0.0898 4 O -0.8100 -1.7250 0.1220 O.3 1 UNK -0.3685 5 C3 -0.7760 -3.0410 -0.4330 C.3 1 UNK 0.0772 6 C4 -1.6090 -1.3490 -2.2530 C.3 1 UNK -0.0337 7 H 1.9779 0.0046 -2.7934 H 1 UNK 0.0231 8 H1 0.6329 0.6038 -1.8526 H 1 UNK 0.0231 9 H2 0.3408 -0.2540 -3.3466 H 1 UNK 0.0231 10 H3 1.5521 -1.4481 -0.8543 H 1 UNK 0.0291 11 H4 1.2602 -2.3059 -2.3482 H 1 UNK 0.0291 12 H5 0.0260 -3.7082 -0.1951 H 1 UNK 0.0589 13 H6 -1.4448 -3.8750 -0.4782 H 1 UNK 0.0589 14 H7 -1.2512 -1.4513 -3.2562 H 1 UNK 0.0258 15 H8 -1.8623 -0.3262 -2.0672 H 1 UNK 0.0258 16 H9 -2.4764 -1.9612 -2.1195 H 1 UNK 0.0258 @BOND 1 1 2 1 2 6 3 1 3 2 3 1 4 3 5 1 5 3 4 1 6 5 4 1 7 1 7 1 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 6 16 1 @MOLECULE FDBF05192 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5180 -1.7900 -1.2750 C.3 1 UNK 0.0822 2 O -0.8100 -1.7250 0.1220 O.3 1 UNK -0.3688 3 C1 -0.7760 -3.0410 -0.4330 C.3 1 UNK 0.0822 4 C2 -1.6090 -1.3490 -2.2530 C.3 1 UNK -0.0362 5 C3 0.4210 -3.9300 -0.0910 C.3 1 UNK -0.0362 6 H 0.2647 -1.4412 -1.9157 H 1 UNK 0.0619 7 H1 -1.4444 -3.8754 -0.4775 H 1 UNK 0.0619 8 H2 -2.5697 -1.5885 -1.8473 H 1 UNK 0.0255 9 H3 -1.4788 -1.8574 -3.1855 H 1 UNK 0.0255 10 H4 -1.5414 -0.2928 -2.4101 H 1 UNK 0.0255 11 H5 1.2954 -3.3235 0.0206 H 1 UNK 0.0255 12 H6 0.5760 -4.6379 -0.8783 H 1 UNK 0.0255 13 H7 0.2289 -4.4505 0.8239 H 1 UNK 0.0255 @BOND 1 4 1 1 2 1 3 1 3 1 2 1 4 3 5 1 5 3 2 1 6 1 6 1 7 3 7 1 8 4 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 5 13 1 @MOLECULE FDBF05193 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9720 -0.1900 -2.4850 C.3 1 UNK -0.0626 2 C1 0.9210 -1.5120 -1.7160 C.3 1 UNK -0.0244 3 C2 -0.5180 -1.7900 -1.2750 C.3 1 UNK 0.0927 4 O -0.8100 -1.7250 0.1220 O.3 1 UNK -0.3653 5 C3 -0.7760 -3.0410 -0.4330 C.3 1 UNK 0.0853 6 C4 -1.6090 -1.3490 -2.2530 C.3 1 UNK -0.0334 7 C5 0.4210 -3.9300 -0.0910 C.3 1 UNK -0.0360 8 H 1.9779 0.0046 -2.7934 H 1 UNK 0.0231 9 H1 0.6329 0.6038 -1.8526 H 1 UNK 0.0231 10 H2 0.3408 -0.2540 -3.3466 H 1 UNK 0.0231 11 H3 1.5521 -1.4481 -0.8543 H 1 UNK 0.0291 12 H4 1.2602 -2.3059 -2.3482 H 1 UNK 0.0291 13 H5 -1.4444 -3.8754 -0.4775 H 1 UNK 0.0622 14 H6 -1.2512 -1.4513 -3.2562 H 1 UNK 0.0258 15 H7 -1.8623 -0.3262 -2.0672 H 1 UNK 0.0258 16 H8 -2.4764 -1.9612 -2.1195 H 1 UNK 0.0258 17 H9 1.2954 -3.3235 0.0206 H 1 UNK 0.0255 18 H10 0.5760 -4.6379 -0.8783 H 1 UNK 0.0255 19 H11 0.2289 -4.4505 0.8239 H 1 UNK 0.0255 @BOND 1 1 2 1 2 6 3 1 3 2 3 1 4 3 5 1 5 3 4 1 6 5 7 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 5 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 @MOLECULE FDBF05194 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5180 -1.7900 -1.2750 C.3 1 UNK 0.0824 2 O -0.8100 -1.7250 0.1220 O.3 1 UNK -0.3685 3 C1 -0.7760 -3.0410 -0.4330 C.3 1 UNK 0.0847 4 C2 -1.6090 -1.3490 -2.2530 C.3 1 UNK -0.0362 5 C3 0.4210 -3.9300 -0.0910 C.3 1 UNK -0.0270 6 C4 -0.0660 -5.1820 0.6420 C.3 1 UNK -0.0628 7 H 0.2647 -1.4412 -1.9157 H 1 UNK 0.0619 8 H1 -1.4444 -3.8754 -0.4775 H 1 UNK 0.0622 9 H2 -2.5697 -1.5885 -1.8473 H 1 UNK 0.0255 10 H3 -1.4788 -1.8574 -3.1855 H 1 UNK 0.0255 11 H4 -1.5414 -0.2928 -2.4101 H 1 UNK 0.0255 12 H5 1.0984 -3.3899 0.5370 H 1 UNK 0.0288 13 H6 0.9214 -4.2165 -0.9923 H 1 UNK 0.0288 14 H7 -0.5664 -4.8956 1.5434 H 1 UNK 0.0231 15 H8 0.7714 -5.8037 0.8810 H 1 UNK 0.0231 16 H9 -0.7435 -5.7221 0.0141 H 1 UNK 0.0231 @BOND 1 4 1 1 2 1 3 1 3 1 2 1 4 3 5 1 5 3 2 1 6 5 6 1 7 1 7 1 8 3 8 1 9 4 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 FDBF05195 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9720 -0.1900 -2.4850 C.3 1 UNK -0.0626 2 C1 0.9210 -1.5120 -1.7160 C.3 1 UNK -0.0244 3 C2 -0.5180 -1.7900 -1.2750 C.3 1 UNK 0.0929 4 O -0.8100 -1.7250 0.1220 O.3 1 UNK -0.3651 5 C3 -0.7760 -3.0410 -0.4330 C.3 1 UNK 0.0879 6 C4 -1.6090 -1.3490 -2.2530 C.3 1 UNK -0.0334 7 C5 0.4210 -3.9300 -0.0910 C.3 1 UNK -0.0267 8 C6 -0.0660 -5.1820 0.6420 C.3 1 UNK -0.0628 9 H 1.9779 0.0046 -2.7934 H 1 UNK 0.0231 10 H1 0.6329 0.6038 -1.8526 H 1 UNK 0.0231 11 H2 0.3408 -0.2540 -3.3466 H 1 UNK 0.0231 12 H3 1.5521 -1.4481 -0.8543 H 1 UNK 0.0291 13 H4 1.2602 -2.3059 -2.3482 H 1 UNK 0.0291 14 H5 -1.4444 -3.8754 -0.4775 H 1 UNK 0.0625 15 H6 -1.2512 -1.4513 -3.2562 H 1 UNK 0.0258 16 H7 -1.8623 -0.3262 -2.0672 H 1 UNK 0.0258 17 H8 -2.4764 -1.9612 -2.1195 H 1 UNK 0.0258 18 H9 1.0984 -3.3899 0.5370 H 1 UNK 0.0288 19 H10 0.9214 -4.2165 -0.9923 H 1 UNK 0.0288 20 H11 -0.5664 -4.8956 1.5434 H 1 UNK 0.0231 21 H12 0.7714 -5.8037 0.8810 H 1 UNK 0.0231 22 H13 -0.7435 -5.7221 0.0141 H 1 UNK 0.0231 @BOND 1 1 2 1 2 6 3 1 3 2 3 1 4 3 5 1 5 3 4 1 6 5 7 1 7 5 4 1 8 7 8 1 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 6 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 FDBF05196 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5180 -1.7900 -1.2750 C.3 1 UNK 0.0824 2 O -0.8100 -1.7250 0.1220 O.3 1 UNK -0.3685 3 C1 -0.7760 -3.0410 -0.4330 C.3 1 UNK 0.0852 4 C2 -1.6090 -1.3490 -2.2530 C.3 1 UNK -0.0362 5 C3 0.4210 -3.9300 -0.0910 C.3 1 UNK -0.0205 6 C4 -0.0660 -5.1820 0.6420 C.3 1 UNK -0.0298 7 C5 1.1140 -6.0570 0.9790 C.2 1 UNK -0.0796 8 C6 1.6800 -5.9680 2.1570 C.2 1 UNK -0.0997 9 C7 1.6410 -7.0350 -0.0390 C.3 1 UNK -0.0440 10 H 0.2647 -1.4412 -1.9157 H 1 UNK 0.0619 11 H1 -1.4444 -3.8754 -0.4775 H 1 UNK 0.0622 12 H2 -2.5697 -1.5885 -1.8473 H 1 UNK 0.0255 13 H3 -1.4788 -1.8574 -3.1855 H 1 UNK 0.0255 14 H4 -1.5414 -0.2928 -2.4101 H 1 UNK 0.0255 15 H5 1.0984 -3.3899 0.5370 H 1 UNK 0.0294 16 H6 0.9214 -4.2165 -0.9923 H 1 UNK 0.0294 17 H7 -0.7431 -5.7224 0.0140 H 1 UNK 0.0311 18 H8 -0.5670 -4.8958 1.5431 H 1 UNK 0.0311 19 H9 2.4880 -6.5671 2.3878 H 1 UNK 0.0534 20 H10 1.3179 -5.2988 2.8542 H 1 UNK 0.0534 21 H11 1.0583 -6.9671 -0.9338 H 1 UNK 0.0274 22 H12 1.5768 -8.0282 0.3540 H 1 UNK 0.0274 23 H13 2.6622 -6.8042 -0.2600 H 1 UNK 0.0274 @BOND 1 4 1 1 2 1 3 1 3 1 2 1 4 3 5 1 5 3 2 1 6 5 6 1 7 9 7 1 8 6 7 1 9 7 8 2 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 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 9 23 1 @MOLECULE FDBF05197 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5180 -1.7900 -1.2750 C.3 1 UNK 0.0824 2 O -0.8100 -1.7250 0.1220 O.3 1 UNK -0.3685 3 C1 -0.7760 -3.0410 -0.4330 C.3 1 UNK 0.0852 4 C2 -1.6090 -1.3490 -2.2530 C.3 1 UNK -0.0362 5 C3 0.4210 -3.9300 -0.0910 C.3 1 UNK -0.0205 6 C4 -0.0660 -5.1820 0.6420 C.3 1 UNK -0.0296 7 C5 1.1140 -6.0570 0.9790 C.2 1 UNK -0.0767 8 C6 1.6800 -5.9680 2.1570 C.2 1 UNK -0.0881 9 C7 1.6410 -7.0350 -0.0390 C.3 1 UNK -0.0438 10 C8 2.9410 -6.7410 2.4470 C.3 1 UNK -0.0466 11 H 0.2647 -1.4412 -1.9157 H 1 UNK 0.0619 12 H1 -1.4444 -3.8754 -0.4775 H 1 UNK 0.0622 13 H2 -2.5697 -1.5885 -1.8473 H 1 UNK 0.0255 14 H3 -1.4788 -1.8574 -3.1855 H 1 UNK 0.0255 15 H4 -1.5414 -0.2928 -2.4101 H 1 UNK 0.0255 16 H5 1.0984 -3.3899 0.5370 H 1 UNK 0.0294 17 H6 0.9214 -4.2165 -0.9923 H 1 UNK 0.0294 18 H7 -0.7431 -5.7224 0.0140 H 1 UNK 0.0311 19 H8 -0.5670 -4.8958 1.5431 H 1 UNK 0.0311 20 H9 1.2626 -5.3688 2.8862 H 1 UNK 0.0569 21 H10 1.0583 -6.9671 -0.9338 H 1 UNK 0.0274 22 H11 1.5768 -8.0282 0.3540 H 1 UNK 0.0274 23 H12 2.6622 -6.8042 -0.2600 H 1 UNK 0.0274 24 H13 3.2230 -7.3015 1.5803 H 1 UNK 0.0272 25 H14 2.7692 -7.4101 3.2641 H 1 UNK 0.0272 26 H15 3.7259 -6.0602 2.7025 H 1 UNK 0.0272 @BOND 1 4 1 1 2 1 3 1 3 1 2 1 4 3 5 1 5 3 2 1 6 5 6 1 7 9 7 1 8 6 7 1 9 7 8 2 10 8 10 1 11 1 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 6 18 1 19 6 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 FDBF05198 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5180 -1.7900 -1.2750 C.3 1 UNK 0.0793 2 O -0.8100 -1.7250 0.1220 O.3 1 UNK -0.3720 3 C1 -0.7760 -3.0410 -0.4330 C.3 1 UNK 0.0740 4 C2 -1.6090 -1.3490 -2.2530 C.3 1 UNK -0.0365 5 H 0.2647 -1.4412 -1.9157 H 1 UNK 0.0616 6 H1 0.0260 -3.7082 -0.1951 H 1 UNK 0.0586 7 H2 -1.4448 -3.8750 -0.4782 H 1 UNK 0.0586 8 H3 -2.5697 -1.5885 -1.8473 H 1 UNK 0.0255 9 H4 -1.4788 -1.8574 -3.1855 H 1 UNK 0.0255 10 H5 -1.5414 -0.2928 -2.4101 H 1 UNK 0.0255 @BOND 1 1 2 1 2 1 4 1 3 1 3 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 FDBF05199 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9930 -0.1920 3.4700 C.3 1 UNK -0.0435 2 C1 -0.7480 0.4760 4.7990 C.2 1 UNK -0.0690 3 C2 -1.0830 1.7520 4.9730 C.2 1 UNK 0.0212 4 C3 -0.6980 2.4510 6.2070 C.2 1 UNK 0.3316 5 O 0.0140 1.8970 7.0220 O.2 1 UNK -0.2456 6 O1 -1.1330 3.7060 6.4350 O.3 1 UNK -0.4649 7 C4 -0.1250 -0.3010 5.9300 C.3 1 UNK -0.0435 8 C5 -0.7130 4.3350 7.6750 C.3 1 UNK 0.0820 9 H -1.4379 0.5090 2.7951 H 1 UNK 0.0274 10 H1 -1.6517 -1.0243 3.6052 H 1 UNK 0.0274 11 H2 -0.0633 -0.5349 3.0664 H 1 UNK 0.0274 12 H3 -1.6132 2.2507 4.2414 H 1 UNK 0.0688 13 H4 0.0748 -1.3016 5.6078 H 1 UNK 0.0274 14 H5 -0.7979 -0.3217 6.7617 H 1 UNK 0.0274 15 H6 0.7905 0.1686 6.2236 H 1 UNK 0.0274 16 H7 -1.1242 5.3212 7.7318 H 1 UNK 0.0661 17 H8 0.3551 4.3918 7.7022 H 1 UNK 0.0661 18 H9 -1.0605 3.7554 8.5045 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 3 2 3 2 7 1 4 3 4 1 5 4 6 1 6 4 5 2 7 6 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 3 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 FDBF05200 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4280 -1.3080 -3.0530 C.3 1 UNK 0.0850 2 O -2.4050 -2.3460 -3.1600 O.3 1 UNK -0.3656 3 C1 -2.7360 -1.1230 -3.8250 C.3 1 UNK 0.0901 4 C2 -3.8150 -0.2390 -3.1980 C.3 1 UNK -0.0336 5 C3 -2.6640 -1.1000 -5.3540 C.3 1 UNK -0.0336 6 C4 -1.2890 -0.5970 -1.7060 C.3 1 UNK -0.0360 7 H -0.3851 -1.2069 -3.2701 H 1 UNK 0.0622 8 H1 -4.6664 -0.2022 -3.8451 H 1 UNK 0.0258 9 H2 -3.4298 0.7495 -3.0589 H 1 UNK 0.0258 10 H3 -4.1037 -0.6458 -2.2514 H 1 UNK 0.0258 11 H4 -3.6466 -0.9648 -5.7553 H 1 UNK 0.0258 12 H5 -2.2593 -2.0259 -5.7060 H 1 UNK 0.0258 13 H6 -2.0358 -0.2933 -5.6694 H 1 UNK 0.0258 14 H7 -2.2451 -0.5483 -1.2281 H 1 UNK 0.0255 15 H8 -0.9176 0.3942 -1.8625 H 1 UNK 0.0255 16 H9 -0.6071 -1.1395 -1.0851 H 1 UNK 0.0255 @BOND 1 5 3 1 2 3 4 1 3 3 2 1 4 3 1 1 5 2 1 1 6 1 6 1 7 1 7 1 8 4 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 6 16 1 @MOLECULE FDBF05201 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6380 1.3210 0.2280 C.3 1 UNK -0.0441 2 C1 0.2520 -0.1350 0.1810 C.2 1 UNK -0.0799 3 C2 0.0350 -0.7910 1.2940 C.2 1 UNK -0.0884 4 C3 0.2790 -0.1220 2.6230 C.3 1 UNK -0.0466 5 C4 0.1140 -0.8360 -1.1450 C.3 1 UNK -0.0441 6 H 0.7732 1.6865 -0.7685 H 1 UNK 0.0274 7 H1 1.5511 1.4304 0.7750 H 1 UNK 0.0274 8 H2 -0.1362 1.8798 0.7109 H 1 UNK 0.0274 9 H3 -0.3029 -1.7656 1.2611 H 1 UNK 0.0569 10 H4 0.6239 0.8779 2.4610 H 1 UNK 0.0272 11 H5 1.0186 -0.6705 3.1680 H 1 UNK 0.0272 12 H6 -0.6323 -0.0986 3.1832 H 1 UNK 0.0272 13 H7 0.3276 -0.1479 -1.9361 H 1 UNK 0.0274 14 H8 -0.8852 -1.2034 -1.2519 H 1 UNK 0.0274 15 H9 0.8016 -1.6546 -1.1889 H 1 UNK 0.0274 @BOND 1 5 2 1 2 2 1 1 3 2 3 2 4 3 4 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 FDBF05202 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4280 -1.3080 -3.0530 C.3 1 UNK 0.0876 2 O -2.4050 -2.3460 -3.1600 O.3 1 UNK -0.3653 3 C1 -2.7360 -1.1230 -3.8250 C.3 1 UNK 0.0904 4 C2 -3.8150 -0.2390 -3.1980 C.3 1 UNK -0.0336 5 C3 -2.6640 -1.1000 -5.3540 C.3 1 UNK -0.0336 6 C4 0.1140 -0.8360 -1.1450 C.3 1 UNK -0.0628 7 C5 -1.2890 -0.5970 -1.7060 C.3 1 UNK -0.0267 8 H -0.3851 -1.2069 -3.2701 H 1 UNK 0.0625 9 H1 -4.6664 -0.2022 -3.8451 H 1 UNK 0.0258 10 H2 -3.4298 0.7495 -3.0589 H 1 UNK 0.0258 11 H3 -4.1037 -0.6458 -2.2514 H 1 UNK 0.0258 12 H4 -3.6466 -0.9648 -5.7553 H 1 UNK 0.0258 13 H5 -2.2593 -2.0259 -5.7060 H 1 UNK 0.0258 14 H6 -2.0358 -0.2933 -5.6694 H 1 UNK 0.0258 15 H7 0.2109 -0.3385 -0.2027 H 1 UNK 0.0231 16 H8 0.8417 -0.4507 -1.8282 H 1 UNK 0.0231 17 H9 0.2707 -1.8860 -1.0117 H 1 UNK 0.0231 18 H10 -2.0167 -0.9823 -1.0227 H 1 UNK 0.0288 19 H11 -1.4454 0.4531 -1.8394 H 1 UNK 0.0288 @BOND 1 5 3 1 2 3 4 1 3 3 2 1 4 3 1 1 5 2 1 1 6 1 7 1 7 7 6 1 8 1 8 1 9 4 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 6 17 1 18 7 18 1 19 7 19 1 @MOLECULE FDBF05203 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6380 1.3210 0.2280 C.3 1 UNK -0.0440 2 C1 0.2520 -0.1350 0.1810 C.2 1 UNK -0.0800 3 C2 0.0350 -0.7910 1.2940 C.2 1 UNK -0.0997 4 C3 0.1140 -0.8360 -1.1450 C.3 1 UNK -0.0351 5 C4 -1.2890 -0.5970 -1.7060 C.3 1 UNK -0.0616 6 H 0.7732 1.6865 -0.7685 H 1 UNK 0.0274 7 H1 1.5511 1.4304 0.7750 H 1 UNK 0.0274 8 H2 -0.1362 1.8798 0.7109 H 1 UNK 0.0274 9 H3 -0.2293 -1.7881 1.2621 H 1 UNK 0.0534 10 H4 0.1284 -0.3107 2.2026 H 1 UNK 0.0534 11 H5 0.8416 -0.4515 -1.8289 H 1 UNK 0.0307 12 H6 0.2697 -1.8860 -1.0107 H 1 UNK 0.0307 13 H7 -1.4452 0.4529 -1.8405 H 1 UNK 0.0233 14 H8 -2.0168 -0.9812 -1.0221 H 1 UNK 0.0233 15 H9 -1.3863 -1.0956 -2.6477 H 1 UNK 0.0233 @BOND 1 5 4 1 2 4 2 1 3 2 1 1 4 2 3 2 5 1 6 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 5 15 1 @MOLECULE FDBF05204 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9930 -0.1920 3.4700 C.3 1 UNK -0.0343 2 C1 -0.7480 0.4760 4.7990 C.2 1 UNK -0.0661 3 C2 -1.0830 1.7520 4.9730 C.2 1 UNK 0.0215 4 C3 -0.6980 2.4510 6.2070 C.2 1 UNK 0.3316 5 O 0.0140 1.8970 7.0220 O.2 1 UNK -0.2456 6 O1 -1.1330 3.7060 6.4350 O.3 1 UNK -0.4649 7 C4 -0.1250 -0.3010 5.9300 C.3 1 UNK -0.0433 8 C5 -0.7130 4.3350 7.6750 C.3 1 UNK 0.0820 9 C6 0.2790 -0.1220 2.6230 C.3 1 UNK -0.0616 10 H -1.2599 -1.2159 3.6291 H 1 UNK 0.0307 11 H1 -1.7895 0.3086 2.9602 H 1 UNK 0.0307 12 H2 -1.6132 2.2507 4.2414 H 1 UNK 0.0688 13 H3 0.0748 -1.3016 5.6078 H 1 UNK 0.0274 14 H4 -0.7979 -0.3217 6.7617 H 1 UNK 0.0274 15 H5 0.7905 0.1686 6.2236 H 1 UNK 0.0274 16 H6 -1.1242 5.3212 7.7318 H 1 UNK 0.0661 17 H7 0.3551 4.3918 7.7022 H 1 UNK 0.0661 18 H8 -1.0605 3.7554 8.5045 H 1 UNK 0.0661 19 H9 1.0752 -0.6227 3.1331 H 1 UNK 0.0233 20 H10 0.5456 0.9020 2.4638 H 1 UNK 0.0233 21 H11 0.1059 -0.5963 1.6796 H 1 UNK 0.0233 @BOND 1 9 1 1 2 1 2 1 3 2 3 2 4 2 7 1 5 3 4 1 6 4 6 1 7 4 5 2 8 6 8 1 9 1 10 1 10 1 11 1 11 3 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 FDBF05205 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9930 -0.1920 3.4700 C.3 1 UNK -0.0618 2 C1 0.6380 1.3210 0.2280 C.3 1 UNK -0.0440 3 C2 0.2520 -0.1350 0.1810 C.2 1 UNK -0.0796 4 C3 0.0350 -0.7910 1.2940 C.2 1 UNK -0.0855 5 C4 0.2790 -0.1220 2.6230 C.3 1 UNK -0.0374 6 C5 0.1140 -0.8360 -1.1450 C.3 1 UNK -0.0440 7 H -0.8200 0.2827 4.4132 H 1 UNK 0.0233 8 H1 -1.2593 -1.2160 3.6296 H 1 UNK 0.0233 9 H2 -1.7893 0.3083 2.9596 H 1 UNK 0.0233 10 H3 0.7732 1.6865 -0.7685 H 1 UNK 0.0274 11 H4 1.5511 1.4304 0.7750 H 1 UNK 0.0274 12 H5 -0.1362 1.8798 0.7109 H 1 UNK 0.0274 13 H6 -0.3029 -1.7656 1.2611 H 1 UNK 0.0571 14 H7 0.5454 0.9019 2.4634 H 1 UNK 0.0305 15 H8 1.0754 -0.6222 3.1333 H 1 UNK 0.0305 16 H9 0.3276 -0.1479 -1.9361 H 1 UNK 0.0274 17 H10 -0.8852 -1.2034 -1.2519 H 1 UNK 0.0274 18 H11 0.8016 -1.6546 -1.1889 H 1 UNK 0.0274 @BOND 1 6 3 1 2 3 2 1 3 3 4 2 4 4 5 1 5 5 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 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF05206 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6380 1.3210 0.2280 C.3 1 UNK -0.0438 2 C1 0.2520 -0.1350 0.1810 C.2 1 UNK -0.0770 3 C2 0.0350 -0.7910 1.2940 C.2 1 UNK -0.0881 4 C3 0.2790 -0.1220 2.6230 C.3 1 UNK -0.0466 5 C4 0.1140 -0.8360 -1.1450 C.3 1 UNK -0.0349 6 C5 -1.2890 -0.5970 -1.7060 C.3 1 UNK -0.0616 7 H 0.7732 1.6865 -0.7685 H 1 UNK 0.0274 8 H1 1.5511 1.4304 0.7750 H 1 UNK 0.0274 9 H2 -0.1362 1.8798 0.7109 H 1 UNK 0.0274 10 H3 -0.3029 -1.7656 1.2611 H 1 UNK 0.0569 11 H4 0.6239 0.8779 2.4610 H 1 UNK 0.0272 12 H5 1.0186 -0.6705 3.1680 H 1 UNK 0.0272 13 H6 -0.6323 -0.0986 3.1832 H 1 UNK 0.0272 14 H7 0.8416 -0.4515 -1.8289 H 1 UNK 0.0307 15 H8 0.2697 -1.8860 -1.0107 H 1 UNK 0.0307 16 H9 -1.4452 0.4529 -1.8405 H 1 UNK 0.0233 17 H10 -2.0168 -0.9812 -1.0221 H 1 UNK 0.0233 18 H11 -1.3863 -1.0956 -2.6477 H 1 UNK 0.0233 @BOND 1 6 5 1 2 5 2 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 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 FDBF05207 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6380 1.3210 0.2280 C.3 1 UNK -0.0440 2 C1 0.2520 -0.1350 0.1810 C.2 1 UNK -0.0796 3 C2 0.0350 -0.7910 1.2940 C.2 1 UNK -0.0997 4 C3 -1.4280 -1.3080 -3.0530 C.3 1 UNK 0.0881 5 O -2.4050 -2.3460 -3.1600 O.3 1 UNK -0.3653 6 C4 -2.7360 -1.1230 -3.8250 C.3 1 UNK 0.0904 7 C5 -3.8150 -0.2390 -3.1980 C.3 1 UNK -0.0336 8 C6 -2.6640 -1.1000 -5.3540 C.3 1 UNK -0.0336 9 C7 0.1140 -0.8360 -1.1450 C.3 1 UNK -0.0298 10 C8 -1.2890 -0.5970 -1.7060 C.3 1 UNK -0.0202 11 H 0.7732 1.6865 -0.7685 H 1 UNK 0.0274 12 H1 1.5511 1.4304 0.7750 H 1 UNK 0.0274 13 H2 -0.1362 1.8798 0.7109 H 1 UNK 0.0274 14 H3 -0.2293 -1.7881 1.2621 H 1 UNK 0.0534 15 H4 0.1284 -0.3107 2.2026 H 1 UNK 0.0534 16 H5 -0.3851 -1.2069 -3.2701 H 1 UNK 0.0625 17 H6 -4.6664 -0.2022 -3.8451 H 1 UNK 0.0258 18 H7 -3.4298 0.7495 -3.0589 H 1 UNK 0.0258 19 H8 -4.1037 -0.6458 -2.2514 H 1 UNK 0.0258 20 H9 -3.6466 -0.9648 -5.7553 H 1 UNK 0.0258 21 H10 -2.2593 -2.0259 -5.7060 H 1 UNK 0.0258 22 H11 -2.0358 -0.2933 -5.6694 H 1 UNK 0.0258 23 H12 0.8416 -0.4515 -1.8289 H 1 UNK 0.0311 24 H13 0.2697 -1.8860 -1.0107 H 1 UNK 0.0311 25 H14 -2.0167 -0.9823 -1.0227 H 1 UNK 0.0294 26 H15 -1.4454 0.4531 -1.8394 H 1 UNK 0.0294 @BOND 1 8 6 1 2 6 7 1 3 6 5 1 4 6 4 1 5 5 4 1 6 4 10 1 7 10 9 1 8 9 2 1 9 2 1 1 10 2 3 2 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 7 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 10 25 1 26 10 26 1 @MOLECULE FDBF05208 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9930 -0.1920 3.4700 C.3 1 UNK -0.0618 2 C1 0.6380 1.3210 0.2280 C.3 1 UNK -0.0438 3 C2 0.2520 -0.1350 0.1810 C.2 1 UNK -0.0768 4 C3 0.0350 -0.7910 1.2940 C.2 1 UNK -0.0853 5 C4 0.2790 -0.1220 2.6230 C.3 1 UNK -0.0374 6 C5 0.1140 -0.8360 -1.1450 C.3 1 UNK -0.0349 7 C6 -1.2890 -0.5970 -1.7060 C.3 1 UNK -0.0616 8 H -0.8200 0.2827 4.4132 H 1 UNK 0.0233 9 H1 -1.2593 -1.2160 3.6296 H 1 UNK 0.0233 10 H2 -1.7893 0.3083 2.9596 H 1 UNK 0.0233 11 H3 0.7732 1.6865 -0.7685 H 1 UNK 0.0274 12 H4 1.5511 1.4304 0.7750 H 1 UNK 0.0274 13 H5 -0.1362 1.8798 0.7109 H 1 UNK 0.0274 14 H6 -0.3029 -1.7656 1.2611 H 1 UNK 0.0571 15 H7 0.5454 0.9019 2.4634 H 1 UNK 0.0305 16 H8 1.0754 -0.6222 3.1333 H 1 UNK 0.0305 17 H9 0.8416 -0.4515 -1.8289 H 1 UNK 0.0307 18 H10 0.2697 -1.8860 -1.0107 H 1 UNK 0.0307 19 H11 -1.4452 0.4529 -1.8405 H 1 UNK 0.0233 20 H12 -2.0168 -0.9812 -1.0221 H 1 UNK 0.0233 21 H13 -1.3863 -1.0956 -2.6477 H 1 UNK 0.0233 @BOND 1 7 6 1 2 6 3 1 3 3 2 1 4 3 4 2 5 4 5 1 6 5 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 6 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF05209 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7480 0.4760 4.7990 C.2 1 UNK -0.0804 2 C1 -1.0830 1.7520 4.9730 C.2 1 UNK 0.0183 3 C2 -0.6980 2.4510 6.2070 C.2 1 UNK 0.3314 4 O 0.0140 1.8970 7.0220 O.2 1 UNK -0.2456 5 O1 -1.1330 3.7060 6.4350 O.3 1 UNK -0.4649 6 C3 -0.1250 -0.3010 5.9300 C.3 1 UNK -0.0463 7 C4 -0.7130 4.3350 7.6750 C.3 1 UNK 0.0820 8 H -0.9149 0.0183 3.8892 H 1 UNK 0.0571 9 H1 -1.6132 2.2507 4.2414 H 1 UNK 0.0685 10 H2 -0.0299 0.3318 6.7876 H 1 UNK 0.0272 11 H3 0.8428 -0.6480 5.6337 H 1 UNK 0.0272 12 H4 -0.7456 -1.1384 6.1718 H 1 UNK 0.0272 13 H5 -1.1242 5.3212 7.7318 H 1 UNK 0.0661 14 H6 0.3551 4.3918 7.7022 H 1 UNK 0.0661 15 H7 -1.0605 3.7554 8.5045 H 1 UNK 0.0661 @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 5 1 6 5 7 1 7 1 8 1 8 2 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 FDBF05210 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4280 -1.3080 -3.0530 C.3 1 UNK 0.0769 2 O -2.4050 -2.3460 -3.1600 O.3 1 UNK -0.3688 3 C1 -2.7360 -1.1230 -3.8250 C.3 1 UNK 0.0873 4 C2 -3.8150 -0.2390 -3.1980 C.3 1 UNK -0.0339 5 C3 -2.6640 -1.1000 -5.3540 C.3 1 UNK -0.0339 6 H -0.4975 -1.3848 -3.5756 H 1 UNK 0.0588 7 H1 -0.9278 -0.8015 -2.2542 H 1 UNK 0.0588 8 H2 -3.7764 -0.3306 -2.1326 H 1 UNK 0.0258 9 H3 -4.7776 -0.5486 -3.5480 H 1 UNK 0.0258 10 H4 -3.6459 0.7807 -3.4747 H 1 UNK 0.0258 11 H5 -1.8800 -1.7492 -5.6839 H 1 UNK 0.0258 12 H6 -2.4650 -0.1027 -5.6867 H 1 UNK 0.0258 13 H7 -3.5966 -1.4320 -5.7600 H 1 UNK 0.0258 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 3 4 1 5 3 5 1 6 1 6 1 7 1 7 1 8 4 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 5 13 1 @MOLECULE FDBF05211 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0020 0.4850 -2.1170 C.3 1 UNK -0.0355 2 C1 0.3740 0.6050 -3.2830 C.2 1 UNK 0.0037 3 C2 0.7790 1.5750 -4.2940 C.2 1 UNK 0.2195 4 S -0.2900 1.4250 -5.6900 S.3 1 UNK -0.0552 5 C3 -1.3380 0.0930 -5.0390 C.2 1 UNK -0.0204 6 C4 -0.7970 -0.2370 -3.6500 C.2 1 UNK -0.0480 7 O 1.7060 2.3570 -4.1930 O.2 1 UNK -0.2798 8 H 1.8081 1.1872 -2.0721 H 1 UNK 0.0279 9 H1 1.3883 -0.5082 -2.0205 H 1 UNK 0.0279 10 H2 0.3149 0.6794 -1.3201 H 1 UNK 0.0279 11 H3 -2.1393 -0.3521 -5.5131 H 1 UNK 0.0694 12 H4 -1.1981 -0.9622 -3.0349 H 1 UNK 0.0627 @BOND 1 1 2 1 2 2 3 1 3 2 6 2 4 3 4 1 5 3 7 2 6 4 5 2 7 5 6 1 8 1 8 1 9 1 9 1 10 1 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF05212 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9020 -2.4340 0.0170 C.3 1 UNK -0.0588 2 C1 -2.8020 -3.9610 0.0070 C.3 1 UNK -0.0001 3 C2 -4.1860 -4.5560 0.0180 C.2 1 UNK 0.1200 4 O -5.1540 -3.8340 0.0310 O.2 1 UNK -0.3010 5 H -1.9187 -2.0121 0.0092 H 1 UNK 0.0234 6 H1 -3.4195 -2.1162 0.8980 H 1 UNK 0.0234 7 H2 -3.4378 -2.1060 -0.8492 H 1 UNK 0.0234 8 H3 -2.2661 -4.2888 0.8732 H 1 UNK 0.0336 9 H4 -2.2848 -4.2784 -0.8743 H 1 UNK 0.0336 10 H5 -4.3069 -5.5809 0.0144 H 1 UNK 0.1026 @BOND 1 2 1 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 @MOLECULE FDBF05213 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8020 -3.9610 0.0070 C.3 1 UNK -0.0063 2 C1 -4.1860 -4.5560 0.0180 C.2 1 UNK 0.1273 3 O -5.1540 -3.8340 0.0310 O.2 1 UNK -0.2980 4 C2 -4.3640 -6.0530 0.0110 C.3 1 UNK -0.0063 5 H -2.0760 -4.7469 -0.0039 H 1 UNK 0.0306 6 H1 -2.6648 -3.3608 0.8821 H 1 UNK 0.0306 7 H2 -2.6822 -3.3527 -0.8651 H 1 UNK 0.0306 8 H3 -3.4044 -6.5262 -0.0005 H 1 UNK 0.0306 9 H4 -4.9149 -6.3426 -0.8593 H 1 UNK 0.0306 10 H5 -4.8990 -6.3527 0.8879 H 1 UNK 0.0306 @BOND 1 1 2 1 2 4 2 1 3 2 3 2 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 FDBF05214 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9020 -2.4340 0.0170 C.3 1 UNK -0.0586 2 C1 -2.8020 -3.9610 0.0070 C.3 1 UNK 0.0027 3 C2 -4.1860 -4.5560 0.0180 C.2 1 UNK 0.1301 4 O -5.1540 -3.8340 0.0310 O.2 1 UNK -0.2977 5 C3 -4.3640 -6.0530 0.0110 C.3 1 UNK -0.0061 6 H -1.9187 -2.0121 0.0092 H 1 UNK 0.0234 7 H1 -3.4195 -2.1162 0.8980 H 1 UNK 0.0234 8 H2 -3.4378 -2.1060 -0.8492 H 1 UNK 0.0234 9 H3 -2.2661 -4.2888 0.8732 H 1 UNK 0.0339 10 H4 -2.2848 -4.2784 -0.8743 H 1 UNK 0.0339 11 H5 -3.4044 -6.5262 -0.0005 H 1 UNK 0.0306 12 H6 -4.9149 -6.3426 -0.8593 H 1 UNK 0.0306 13 H7 -4.8990 -6.3527 0.8879 H 1 UNK 0.0306 @BOND 1 2 1 1 2 2 3 1 3 5 3 1 4 3 4 2 5 1 6 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 @MOLECULE FDBF05215 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3140 1.9700 0.0630 O.3 1 UNK -0.4648 2 C 1.4800 3.3090 0.0780 C.2 1 UNK 0.3319 3 O1 0.5110 4.0410 0.1520 O.2 1 UNK -0.2456 4 C1 2.7830 3.8630 0.0080 C.2 1 UNK 0.0254 5 C2 2.9440 5.2020 -0.1000 C.2 1 UNK -0.0443 6 C3 4.2820 5.7870 -0.0130 C.2 1 UNK -0.0657 7 C4 4.4410 7.1080 -0.1190 C.2 1 UNK -0.0984 8 C5 1.7450 6.0910 -0.3110 C.3 1 UNK -0.0395 9 C6 -0.0270 1.4820 0.1360 C.3 1 UNK 0.0820 10 H 3.6088 3.2449 0.0394 H 1 UNK 0.0691 11 H1 5.1030 5.1783 0.1303 H 1 UNK 0.0614 12 H2 3.6200 7.7167 -0.2623 H 1 UNK 0.0535 13 H3 5.3849 7.5207 -0.0576 H 1 UNK 0.0535 14 H4 2.0634 7.1107 -0.3724 H 1 UNK 0.0278 15 H5 1.0680 5.9775 0.5098 H 1 UNK 0.0278 16 H6 1.2525 5.8158 -1.2202 H 1 UNK 0.0278 17 H7 -0.0189 0.4122 0.1154 H 1 UNK 0.0661 18 H8 -0.5866 1.8506 -0.6982 H 1 UNK 0.0661 19 H9 -0.4797 1.8178 1.0455 H 1 UNK 0.0661 @BOND 1 8 5 1 2 7 6 2 3 5 6 1 4 5 4 2 5 4 2 1 6 1 2 1 7 1 9 1 8 2 3 2 9 4 10 1 10 6 11 1 11 7 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 FDBF05216 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8190 7.7110 -0.0290 C.3 1 UNK -0.0465 2 O 1.3140 1.9700 0.0630 O.3 1 UNK -0.4648 3 C1 1.4800 3.3090 0.0780 C.2 1 UNK 0.3319 4 O1 0.5110 4.0410 0.1520 O.2 1 UNK -0.2456 5 C2 2.7830 3.8630 0.0080 C.2 1 UNK 0.0254 6 C3 2.9440 5.2020 -0.1000 C.2 1 UNK -0.0440 7 C4 4.2820 5.7870 -0.0130 C.2 1 UNK -0.0628 8 C5 4.4410 7.1080 -0.1190 C.2 1 UNK -0.0869 9 C6 1.7450 6.0910 -0.3110 C.3 1 UNK -0.0395 10 C7 -0.0270 1.4820 0.1360 C.3 1 UNK 0.0820 11 H 5.7510 8.7736 -0.1350 H 1 UNK 0.0272 12 H1 6.4340 7.3134 -0.8091 H 1 UNK 0.0272 13 H2 6.2506 7.4743 0.9211 H 1 UNK 0.0272 14 H3 3.6088 3.2449 0.0394 H 1 UNK 0.0691 15 H4 5.1030 5.1783 0.1303 H 1 UNK 0.0617 16 H5 3.6200 7.7165 -0.2626 H 1 UNK 0.0569 17 H6 2.0634 7.1107 -0.3724 H 1 UNK 0.0278 18 H7 1.0680 5.9775 0.5098 H 1 UNK 0.0278 19 H8 1.2525 5.8158 -1.2202 H 1 UNK 0.0278 20 H9 -0.0189 0.4122 0.1154 H 1 UNK 0.0661 21 H10 -0.5866 1.8506 -0.6982 H 1 UNK 0.0661 22 H11 -0.4797 1.8178 1.0455 H 1 UNK 0.0661 @BOND 1 9 6 1 2 8 1 1 3 8 7 2 4 6 7 1 5 6 5 2 6 5 3 1 7 2 3 1 8 2 10 1 9 3 4 2 10 1 11 1 11 1 12 1 12 1 13 1 13 5 14 1 14 7 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 FDBF05217 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7760 -1.8060 -1.3360 C.ar 1 UNK 0.0311 2 N 0.2730 -2.6370 -0.4280 N.ar 1 UNK -0.2400 3 C1 0.3670 -3.9420 -0.5800 C.ar 1 UNK 0.1315 4 N1 0.9670 -4.4800 -1.6220 N.ar 1 UNK -0.2400 5 C2 1.5010 -3.7160 -2.5710 C.ar 1 UNK 0.0311 6 C3 1.4180 -2.3340 -2.4510 C.ar 1 UNK -0.0254 7 C4 -0.2240 -4.8470 0.4710 C.3 1 UNK 0.0133 8 C5 0.4420 -4.5640 1.8190 C.3 1 UNK -0.0557 9 C6 -1.7280 -4.5870 0.5810 C.3 1 UNK -0.0557 10 H 0.6913 -0.7846 -1.2152 H 1 UNK 0.0830 11 H1 1.9702 -4.1435 -3.3847 H 1 UNK 0.0830 12 H2 1.8225 -1.7152 -3.1710 H 1 UNK 0.0648 13 H3 -0.0578 -5.8680 0.1975 H 1 UNK 0.0374 14 H4 0.2753 -3.5429 2.0918 H 1 UNK 0.0236 15 H5 1.4937 -4.7456 1.7423 H 1 UNK 0.0236 16 H6 0.0228 -5.2056 2.5656 H 1 UNK 0.0236 17 H7 -1.8944 -3.5660 0.8545 H 1 UNK 0.0236 18 H8 -2.1473 -5.2290 1.3273 H 1 UNK 0.0236 19 H9 -2.1939 -4.7842 -0.3618 H 1 UNK 0.0236 @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 3 7 1 8 7 9 1 9 7 8 1 10 1 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 19 9 19 1 @MOLECULE FDBF05218 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7760 -1.8060 -1.3360 C.ar 1 UNK 0.0347 2 N 0.2730 -2.6370 -0.4280 N.ar 1 UNK -0.2417 3 C1 0.3670 -3.9420 -0.5800 C.ar 1 UNK 0.1122 4 N1 0.9670 -4.4800 -1.6220 N.ar 1 UNK -0.3107 5 C2 1.5010 -3.7160 -2.5710 C.ar 1 UNK 0.2514 6 C3 1.4180 -2.3340 -2.4510 C.ar 1 UNK 0.0209 7 C4 -0.2240 -4.8470 0.4710 C.3 1 UNK 0.0115 8 C5 0.4420 -4.5640 1.8190 C.3 1 UNK -0.0558 9 C6 -1.7280 -4.5870 0.5810 C.3 1 UNK -0.0558 10 O 2.1170 -4.2770 -3.6400 O.2 1 UNK -0.2678 11 H 0.6913 -0.7846 -1.2152 H 1 UNK 0.0832 12 H1 1.0209 -5.4600 -1.6994 H 1 UNK 0.1700 13 H2 1.8225 -1.7152 -3.1710 H 1 UNK 0.0687 14 H3 -0.0578 -5.8680 0.1975 H 1 UNK 0.0373 15 H4 0.2753 -3.5429 2.0918 H 1 UNK 0.0236 16 H5 1.4937 -4.7456 1.7423 H 1 UNK 0.0236 17 H6 0.0228 -5.2056 2.5656 H 1 UNK 0.0236 18 H7 -1.8944 -3.5660 0.8545 H 1 UNK 0.0236 19 H8 -2.1473 -5.2290 1.3273 H 1 UNK 0.0236 20 H9 -2.1939 -4.7842 -0.3618 H 1 UNK 0.0236 @BOND 1 10 5 2 2 5 6 ar 3 5 4 ar 4 6 1 ar 5 4 3 ar 6 1 2 ar 7 3 2 ar 8 3 7 1 9 7 9 1 10 7 8 1 11 1 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 9 20 1 @MOLECULE FDBF05219 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7760 -1.8060 -1.3360 C.2 1 UNK 0.3504 2 N 0.2730 -2.6370 -0.4280 N.am 1 UNK 0.0269 3 C1 0.3670 -3.9420 -0.5800 C.2 1 UNK 0.3375 4 N1 0.9670 -4.4800 -1.6220 N.2 1 UNK -0.0539 5 C2 1.5010 -3.7160 -2.5710 C.2 1 UNK 0.1290 6 C3 1.4180 -2.3340 -2.4510 C.3 1 UNK 0.1100 7 C4 -0.2240 -4.8470 0.4710 C.3 1 UNK 0.0608 8 C5 0.4420 -4.5640 1.8190 C.3 1 UNK -0.0515 9 C6 -1.7280 -4.5870 0.5810 C.3 1 UNK -0.0515 10 O 0.6710 -0.4650 -1.1740 O.2 1 UNK -0.2431 11 H 1.9702 -4.1435 -3.3847 H 1 UNK 0.1083 12 H1 0.9014 -1.9715 -3.3151 H 1 UNK 0.0463 13 H2 2.4344 -2.0168 -2.3451 H 1 UNK 0.0463 14 H3 -0.0578 -5.8680 0.1975 H 1 UNK 0.0419 15 H4 0.2753 -3.5429 2.0918 H 1 UNK 0.0238 16 H5 1.4937 -4.7456 1.7423 H 1 UNK 0.0238 17 H6 0.0228 -5.2056 2.5656 H 1 UNK 0.0238 18 H7 -1.8944 -3.5660 0.8545 H 1 UNK 0.0238 19 H8 -2.1473 -5.2290 1.3273 H 1 UNK 0.0238 20 H9 -2.1939 -4.7842 -0.3618 H 1 UNK 0.0238 @BOND 1 5 6 1 2 5 4 2 3 6 1 1 4 4 3 1 5 1 10 2 6 1 2 1 7 3 2 2 8 3 7 1 9 7 9 1 10 7 8 1 11 5 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 FDBF05220 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7760 -1.8060 -1.3360 C.2 1 UNK 0.3538 2 N 0.2730 -2.6370 -0.4280 N.am 1 UNK 0.0213 3 C1 0.3670 -3.9420 -0.5800 C.2 1 UNK 0.2905 4 N1 0.9670 -4.4800 -1.6220 N.am 1 UNK -0.1753 5 C2 1.5010 -3.7160 -2.5710 C.2 1 UNK 0.3124 6 C3 1.4180 -2.3340 -2.4510 C.3 1 UNK 0.1503 7 C4 -0.2240 -4.8470 0.4710 C.3 1 UNK 0.0552 8 C5 0.4420 -4.5640 1.8190 C.3 1 UNK -0.0518 9 C6 -1.7280 -4.5870 0.5810 C.3 1 UNK -0.0518 10 O 0.6710 -0.4650 -1.1740 O.2 1 UNK -0.2430 11 O1 2.1170 -4.2770 -3.6400 O.2 1 UNK -0.2470 12 H 1.0209 -5.4600 -1.6994 H 1 UNK 0.3008 13 H1 0.9014 -1.9715 -3.3151 H 1 UNK 0.0502 14 H2 2.4344 -2.0168 -2.3451 H 1 UNK 0.0502 15 H3 -0.0578 -5.8680 0.1975 H 1 UNK 0.0416 16 H4 0.2753 -3.5429 2.0918 H 1 UNK 0.0238 17 H5 1.4937 -4.7456 1.7423 H 1 UNK 0.0238 18 H6 0.0228 -5.2056 2.5656 H 1 UNK 0.0238 19 H7 -1.8944 -3.5660 0.8545 H 1 UNK 0.0238 20 H8 -2.1473 -5.2290 1.3273 H 1 UNK 0.0238 21 H9 -2.1939 -4.7842 -0.3618 H 1 UNK 0.0238 @BOND 1 11 5 2 2 5 6 1 3 5 4 am 4 6 1 1 5 4 3 1 6 1 10 2 7 1 2 1 8 3 2 2 9 3 7 1 10 7 9 1 11 7 8 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 19 9 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF05221 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7760 -1.8060 -1.3360 C.ar 1 UNK 0.2178 2 N 0.2730 -2.6370 -0.4280 N.ar 1 UNK -0.1977 3 C1 0.3670 -3.9420 -0.5800 C.ar 1 UNK 0.1353 4 N1 0.9670 -4.4800 -1.6220 N.ar 1 UNK -0.2398 5 C2 1.5010 -3.7160 -2.5710 C.ar 1 UNK 0.0347 6 C3 1.4180 -2.3340 -2.4510 C.ar 1 UNK 0.0181 7 C4 -0.2240 -4.8470 0.4710 C.3 1 UNK 0.0134 8 C5 0.4420 -4.5640 1.8190 C.3 1 UNK -0.0557 9 C6 -1.7280 -4.5870 0.5810 C.3 1 UNK -0.0557 10 C7 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0306 11 C8 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0884 12 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.4766 13 H 1.9702 -4.1435 -3.3847 H 1 UNK 0.0832 14 H1 1.8225 -1.7152 -3.1710 H 1 UNK 0.0686 15 H2 -0.0578 -5.8680 0.1975 H 1 UNK 0.0374 16 H3 0.2753 -3.5429 2.0918 H 1 UNK 0.0236 17 H4 1.4937 -4.7456 1.7423 H 1 UNK 0.0236 18 H5 0.0228 -5.2056 2.5656 H 1 UNK 0.0236 19 H6 -1.8944 -3.5660 0.8545 H 1 UNK 0.0236 20 H7 -2.1473 -5.2290 1.3273 H 1 UNK 0.0236 21 H8 -2.1939 -4.7842 -0.3618 H 1 UNK 0.0236 22 H9 -0.5198 1.8712 0.8903 H 1 UNK 0.0262 23 H10 -0.5367 1.8801 -0.8569 H 1 UNK 0.0262 24 H11 0.9848 1.8965 0.0022 H 1 UNK 0.0262 25 H12 0.5197 -0.3582 0.8689 H 1 UNK 0.0694 26 H13 -1.0017 -0.3746 0.0099 H 1 UNK 0.0694 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 1 12 1 6 1 2 ar 7 12 11 1 8 3 2 ar 9 3 7 1 10 11 10 1 11 7 9 1 12 7 8 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 22 10 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 @MOLECULE FDBF05222 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7760 -1.8060 -1.3360 C.ar 1 UNK 0.2215 2 N 0.2730 -2.6370 -0.4280 N.ar 1 UNK -0.1994 3 C1 0.3670 -3.9420 -0.5800 C.ar 1 UNK 0.1161 4 N1 0.9670 -4.4800 -1.6220 N.ar 1 UNK -0.3105 5 C2 1.5010 -3.7160 -2.5710 C.ar 1 UNK 0.2551 6 C3 1.4180 -2.3340 -2.4510 C.ar 1 UNK 0.0643 7 C4 -0.2240 -4.8470 0.4710 C.3 1 UNK 0.0117 8 C5 0.4420 -4.5640 1.8190 C.3 1 UNK -0.0558 9 C6 -1.7280 -4.5870 0.5810 C.3 1 UNK -0.0558 10 C7 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0306 11 C8 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0884 12 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.4765 13 O1 2.1170 -4.2770 -3.6400 O.2 1 UNK -0.2677 14 H 1.0209 -5.4600 -1.6994 H 1 UNK 0.1700 15 H1 1.8225 -1.7152 -3.1710 H 1 UNK 0.0725 16 H2 -0.0578 -5.8680 0.1975 H 1 UNK 0.0373 17 H3 0.2753 -3.5429 2.0918 H 1 UNK 0.0236 18 H4 1.4937 -4.7456 1.7423 H 1 UNK 0.0236 19 H5 0.0228 -5.2056 2.5656 H 1 UNK 0.0236 20 H6 -1.8944 -3.5660 0.8545 H 1 UNK 0.0236 21 H7 -2.1473 -5.2290 1.3273 H 1 UNK 0.0236 22 H8 -2.1939 -4.7842 -0.3618 H 1 UNK 0.0236 23 H9 -0.5198 1.8712 0.8903 H 1 UNK 0.0262 24 H10 -0.5367 1.8801 -0.8569 H 1 UNK 0.0262 25 H11 0.9848 1.8965 0.0022 H 1 UNK 0.0262 26 H12 0.5197 -0.3582 0.8689 H 1 UNK 0.0694 27 H13 -1.0017 -0.3746 0.0099 H 1 UNK 0.0694 @BOND 1 13 5 2 2 5 6 ar 3 5 4 ar 4 6 1 ar 5 4 3 ar 6 1 12 1 7 1 2 ar 8 12 11 1 9 3 2 ar 10 3 7 1 11 11 10 1 12 7 9 1 13 7 8 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 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 FDBF05223 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.3960 -2.2510 2.2470 C.ar 1 UNK -0.0418 2 C1 8.0470 -2.5200 3.4440 C.ar 1 UNK 0.0445 3 C2 9.3250 -3.0470 3.4320 C.ar 1 UNK -0.0004 4 C3 9.9620 -3.2950 2.2250 C.ar 1 UNK 0.1365 5 C4 9.3140 -3.0210 1.0280 C.ar 1 UNK 0.0824 6 C5 8.0340 -2.5010 1.0390 C.ar 1 UNK -0.0385 7 Cl 10.1110 -3.3330 -0.4820 Cl 1 UNK -0.0798 8 Cl1 7.2510 -2.2080 4.9550 Cl 1 UNK -0.0834 9 O 11.2210 -3.8080 2.2140 O.3 1 UNK -0.5053 10 H 6.4387 -1.8656 2.2552 H 1 UNK 0.0633 11 H1 9.8052 -3.2559 4.3212 H 1 UNK 0.0669 12 H2 7.5519 -2.2983 0.1493 H 1 UNK 0.0634 13 H3 11.6515 -3.9756 1.3988 H 1 UNK 0.2922 @BOND 1 7 5 1 2 5 6 ar 3 5 4 ar 4 6 1 ar 5 9 4 1 6 4 3 ar 7 1 2 ar 8 3 2 ar 9 2 8 1 10 1 10 1 11 3 11 1 12 6 12 1 13 9 13 1 @MOLECULE FDBF05224 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8280 -4.0660 3.4820 C.3 1 UNK 0.2669 2 F 11.9140 -2.8740 4.2090 F 1 UNK -0.2064 3 F1 11.0520 -4.9900 4.1910 F 1 UNK -0.2064 4 C1 13.2310 -4.6370 3.2690 C.3 1 UNK 0.1503 5 F2 13.1450 -5.8290 2.5420 F 1 UNK -0.2432 6 H 11.3740 -3.8719 2.5327 H 1 UNK 0.1045 7 H1 13.8247 -3.9309 2.7269 H 1 UNK 0.0672 8 H2 13.6846 -4.8308 4.2185 H 1 UNK 0.0672 @BOND 1 5 4 1 2 4 1 1 3 1 3 1 4 1 2 1 5 1 6 1 6 4 7 1 7 4 8 1 @MOLECULE FDBF05225 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8280 -4.0660 3.4820 C.3 1 UNK 0.3829 2 F 11.9140 -2.8740 4.2090 F 1 UNK -0.1726 3 F1 11.0520 -4.9900 4.1910 F 1 UNK -0.1726 4 C1 13.2310 -4.6370 3.2690 C.3 1 UNK 0.1801 5 F2 13.1450 -5.8290 2.5420 F 1 UNK -0.2401 6 O 11.2210 -3.8080 2.2140 O.3 1 UNK -0.3340 7 H 13.8247 -3.9309 2.7269 H 1 UNK 0.0703 8 H1 13.6846 -4.8308 4.2185 H 1 UNK 0.0703 9 H2 11.1614 -4.6346 1.7099 H 1 UNK 0.2158 @BOND 1 6 1 1 2 5 4 1 3 4 1 1 4 1 3 1 5 1 2 1 6 4 7 1 7 4 8 1 8 6 9 1 @MOLECULE FDBF05226 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8280 -4.0660 3.4820 C.3 1 UNK 0.2783 2 F 11.9140 -2.8740 4.2090 F 1 UNK -0.2058 3 F1 11.0520 -4.9900 4.1910 F 1 UNK -0.2058 4 C1 13.2310 -4.6370 3.2690 C.3 1 UNK 0.2544 5 F2 13.1450 -5.8290 2.5420 F 1 UNK -0.2301 6 C2 13.8810 -4.9130 4.6270 C.3 1 UNK 0.4259 7 F3 13.1050 -5.8360 5.3360 F 1 UNK -0.1674 8 F4 15.1640 -5.4340 4.4320 F 1 UNK -0.1674 9 F5 13.9670 -3.7210 5.3540 F 1 UNK -0.1674 10 H 11.3740 -3.8719 2.5327 H 1 UNK 0.1052 11 H1 13.8243 -3.9311 2.7263 H 1 UNK 0.0801 @BOND 1 5 4 1 2 4 1 1 3 4 6 1 4 1 3 1 5 1 2 1 6 8 6 1 7 6 7 1 8 6 9 1 9 1 10 1 10 4 11 1 @MOLECULE FDBF05227 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 11.8280 -4.0660 3.4820 C.3 1 UNK 0.3944 2 F 11.9140 -2.8740 4.2090 F 1 UNK -0.1719 3 F1 11.0520 -4.9900 4.1910 F 1 UNK -0.1719 4 C1 13.2310 -4.6370 3.2690 C.3 1 UNK 0.2837 5 F2 13.1450 -5.8290 2.5420 F 1 UNK -0.2268 6 C2 13.8810 -4.9130 4.6270 C.3 1 UNK 0.4288 7 F3 13.1050 -5.8360 5.3360 F 1 UNK -0.1673 8 F4 15.1640 -5.4340 4.4320 F 1 UNK -0.1673 9 F5 13.9670 -3.7210 5.3540 F 1 UNK -0.1673 10 O 11.2210 -3.8080 2.2140 O.3 1 UNK -0.3336 11 H 13.8243 -3.9311 2.7263 H 1 UNK 0.0833 12 H1 11.1614 -4.6346 1.7099 H 1 UNK 0.2158 @BOND 1 10 1 1 2 5 4 1 3 4 1 1 4 4 6 1 5 1 3 1 6 1 2 1 7 8 6 1 8 6 7 1 9 6 9 1 10 4 11 1 11 10 12 1 @MOLECULE FDBF05228 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0200 -0.2150 -1.6480 C.ar 1 UNK -0.0006 2 C1 0.1600 -1.5930 -1.6990 C.ar 1 UNK 0.1205 3 C2 1.0690 -2.1500 -2.5930 C.ar 1 UNK -0.0199 4 C3 1.8020 -1.3400 -3.4220 C.ar 1 UNK -0.0583 5 C4 1.6290 0.0510 -3.3710 C.ar 1 UNK -0.0613 6 C5 0.7080 0.6050 -2.4720 C.ar 1 UNK -0.0546 7 O -0.5630 -2.4000 -0.8810 O.3 1 UNK -0.5065 8 C6 -1.0150 1.9020 -0.8250 C.3 1 UNK -0.0559 9 C7 -1.0110 0.3790 -0.6810 C.3 1 UNK -0.0092 10 C8 -0.6170 0.0030 0.7490 C.3 1 UNK -0.0559 11 C9 -2.4090 -0.1660 -0.9840 C.3 1 UNK -0.0559 12 H 1.1918 -3.1739 -2.6323 H 1 UNK 0.0654 13 H1 2.4794 -1.7530 -4.0820 H 1 UNK 0.0619 14 H2 2.1781 0.6643 -3.9934 H 1 UNK 0.0618 15 H3 0.5777 1.6279 -2.4299 H 1 UNK 0.0622 16 H4 -0.4432 -3.3287 -0.9138 H 1 UNK 0.2921 17 H5 -1.2905 2.1650 -1.8249 H 1 UNK 0.0238 18 H6 -0.0380 2.2829 -0.6123 H 1 UNK 0.0238 19 H7 -1.7193 2.3233 -0.1385 H 1 UNK 0.0238 20 H8 -0.6142 -1.0622 0.8498 H 1 UNK 0.0238 21 H9 -1.3213 0.4244 1.4355 H 1 UNK 0.0238 22 H10 0.3600 0.3840 0.9616 H 1 UNK 0.0238 23 H11 -2.6852 0.0966 -1.9838 H 1 UNK 0.0238 24 H12 -3.1128 0.2557 -0.2972 H 1 UNK 0.0238 25 H13 -2.4062 -1.2312 -0.8828 H 1 UNK 0.0238 @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 11 9 1 10 8 9 1 11 9 10 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 10 20 1 21 10 21 1 22 10 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF05229 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4100 0.9210 -4.2540 C.2 1 UNK -0.0708 2 C1 2.7510 2.1910 -3.8430 C.2 1 UNK 0.1211 3 C2 3.3790 3.0950 -4.7590 C.1 1 UNK 0.1096 4 N 3.8780 3.8120 -5.4850 N.1 1 UNK -0.1902 5 C3 2.4760 2.6070 -2.5010 C.1 1 UNK 0.1096 6 N1 2.2580 2.9370 -1.4360 N.1 1 UNK -0.1902 7 H 2.6082 0.6211 -5.2214 H 1 UNK 0.0554 8 H1 1.9564 0.2696 -3.5945 H 1 UNK 0.0554 @BOND 1 1 2 2 2 2 3 1 3 2 5 1 4 3 4 3 5 5 6 3 6 1 7 1 7 1 8 1 @MOLECULE FDBF05230 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0140 1.2030 0.0090 C.2 1 UNK 0.1508 2 O 0.0020 -0.0040 0.0020 O.2 1 UNK -0.2982 3 C1 1.2800 1.9750 0.0000 C.3 1 UNK 0.1328 4 O1 2.3790 1.0610 -0.0150 O.3 1 UNK -0.3823 5 C2 1.3610 2.8490 1.2540 C.3 1 UNK 0.0768 6 O2 1.1910 2.0330 2.4150 O.3 1 UNK -0.3920 7 H -0.9147 1.7066 0.0212 H 1 UNK 0.1054 8 H1 1.3196 2.5956 -0.8707 H 1 UNK 0.0693 9 H2 2.3426 0.4986 0.7745 H 1 UNK 0.2104 10 H3 0.5897 3.5900 1.2228 H 1 UNK 0.0587 11 H4 2.3161 3.3298 1.2926 H 1 UNK 0.0587 12 H5 0.3252 1.5971 2.3799 H 1 UNK 0.2095 @BOND 1 4 3 1 2 3 1 1 3 3 5 1 4 2 1 2 5 5 6 1 6 1 7 1 7 3 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 6 12 1 @MOLECULE FDBF05231 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3610 2.8490 1.2540 C.3 1 UNK 0.0673 2 O 1.1910 2.0330 2.4150 O.3 1 UNK -0.3928 3 C1 2.7270 3.5360 1.3090 C.3 1 UNK 0.0673 4 O1 3.7600 2.5500 1.2330 O.3 1 UNK -0.3928 5 H 1.3040 2.2382 0.3773 H 1 UNK 0.0580 6 H1 0.5900 3.5903 1.2230 H 1 UNK 0.0580 7 H2 1.8900 1.3610 2.4431 H 1 UNK 0.2095 8 H3 2.8191 4.2132 0.4857 H 1 UNK 0.0580 9 H4 2.8173 4.0771 2.2277 H 1 UNK 0.0580 10 H5 3.6781 2.0595 0.4002 H 1 UNK 0.2095 @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 3 8 1 8 3 9 1 9 4 10 1 @MOLECULE FDBF05232 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0140 1.2030 0.0090 C.2 1 UNK 0.1455 2 O 0.0020 -0.0040 0.0020 O.2 1 UNK -0.2986 3 C1 1.2800 1.9750 0.0000 C.3 1 UNK 0.0992 4 O1 2.3790 1.0610 -0.0150 O.3 1 UNK -0.3878 5 H -0.9147 1.7066 0.0212 H 1 UNK 0.1051 6 H1 1.3366 2.5868 0.8760 H 1 UNK 0.0633 7 H2 1.3196 2.5954 -0.8709 H 1 UNK 0.0633 8 H3 2.3428 0.4988 0.7746 H 1 UNK 0.2100 @BOND 1 1 2 2 2 1 3 1 3 3 4 1 4 1 5 1 5 3 6 1 6 3 7 1 7 4 8 1 @MOLECULE FDBF05233 43 46 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5280 0.0100 C.3 1 UNK -0.0431 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0242 3 C2 0.8480 -0.4840 1.1460 C.2 1 UNK 0.2158 4 N 1.8350 0.2490 1.6840 N.am 1 UNK -0.2975 5 C3 2.1520 1.6090 1.2720 C.3 1 UNK 0.0339 6 C4 1.4250 2.0260 -0.0010 C.3 1 UNK -0.0334 7 C5 3.6600 1.7300 1.0550 C.3 1 UNK 0.0211 8 C6 4.4500 1.3220 2.2840 C.3 1 UNK -0.0119 9 N1 5.2450 2.4100 2.8220 N.4 1 UNK 0.2379 10 C7 6.1780 3.0100 1.8820 C.3 1 UNK -0.0316 11 C8 5.5250 3.3020 0.5340 C.3 1 UNK -0.0120 12 C9 4.0070 3.1570 0.6310 C.3 1 UNK -0.0386 13 C10 4.5330 3.3720 3.6490 C.3 1 UNK -0.0316 14 C11 3.8470 2.6490 4.8120 C.3 1 UNK -0.0120 15 C12 2.8680 1.6180 4.2440 C.3 1 UNK -0.0388 16 C13 3.6140 0.6360 3.3490 C.3 1 UNK 0.0183 17 C14 2.6420 -0.3750 2.7480 C.3 1 UNK 0.0229 18 O 0.6390 -1.5900 1.6010 O.2 1 UNK -0.2756 19 H -0.5162 1.8787 0.8901 H 1 UNK 0.0270 20 H1 -0.5426 1.8946 -0.8481 H 1 UNK 0.0270 21 H2 0.4149 -0.3529 -0.9214 H 1 UNK 0.0358 22 H3 -0.9941 -0.3811 0.1041 H 1 UNK 0.0358 23 H4 1.8236 2.2628 2.0528 H 1 UNK 0.0505 24 H5 1.4272 3.0936 -0.0723 H 1 UNK 0.0283 25 H6 1.9296 1.5952 -0.8405 H 1 UNK 0.0283 26 H7 3.9364 1.0526 0.2742 H 1 UNK 0.0374 27 H8 5.1375 0.5778 1.9397 H 1 UNK 0.0858 28 H9 5.8381 1.9242 3.4948 H 1 UNK 0.2036 29 H10 6.9962 2.3373 1.7307 H 1 UNK 0.0814 30 H11 6.5112 3.9390 2.2953 H 1 UNK 0.0814 31 H12 5.8985 2.6131 -0.1946 H 1 UNK 0.0317 32 H13 5.7587 4.3059 0.2470 H 1 UNK 0.0317 33 H14 3.6279 3.8470 1.3557 H 1 UNK 0.0272 34 H15 3.5663 3.3642 -0.3218 H 1 UNK 0.0272 35 H16 3.7953 3.8721 3.0569 H 1 UNK 0.0814 36 H17 5.2281 4.0864 4.0379 H 1 UNK 0.0814 37 H18 3.3151 3.3574 5.4121 H 1 UNK 0.0317 38 H19 4.5799 2.1587 5.4181 H 1 UNK 0.0317 39 H20 2.1162 2.1199 3.6714 H 1 UNK 0.0272 40 H21 2.4105 1.0837 5.0503 H 1 UNK 0.0272 41 H22 4.3125 0.1097 3.9655 H 1 UNK 0.0371 42 H23 3.1956 -1.1925 2.3356 H 1 UNK 0.0469 43 H24 1.9863 -0.7228 3.5187 H 1 UNK 0.0469 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 am 5 3 18 2 6 4 5 1 7 4 17 1 8 5 6 1 9 5 7 1 10 7 8 1 11 7 12 1 12 8 9 1 13 8 16 1 14 9 10 1 15 9 13 1 16 10 11 1 17 11 12 1 18 13 14 1 19 14 15 1 20 15 16 1 21 16 17 1 22 1 19 1 23 1 20 1 24 2 21 1 25 2 22 1 26 5 23 1 27 6 24 1 28 6 25 1 29 7 26 1 30 8 27 1 31 9 28 1 32 10 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 14 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 17 43 1 @MOLECULE FDBF05234 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3380 1.0830 0.0590 C.3 1 UNK -0.0075 2 N 0.0240 -0.3420 -0.1170 N.3 1 UNK -0.2683 3 C1 0.8800 -1.1790 0.7350 C.3 1 UNK -0.0075 4 P -1.6040 -0.6430 0.1830 P.3 1 UNK 0.0866 5 O -1.8320 -2.1040 0.2500 O.3 1 UNK -0.3603 6 H -0.2980 1.6688 -0.5712 H 1 UNK 0.0394 7 H1 1.3602 1.2581 -0.2043 H 1 UNK 0.0394 8 H2 0.1804 1.3594 1.0806 H 1 UNK 0.0394 9 H3 1.9077 -0.9683 0.5246 H 1 UNK 0.0394 10 H4 0.6798 -2.2113 0.5371 H 1 UNK 0.0394 11 H5 0.6758 -0.9669 1.7637 H 1 UNK 0.0394 12 H6 -2.3662 -0.1048 -0.8338 H 1 UNK 0.1045 13 H7 -1.2963 -2.4824 0.9647 H 1 UNK 0.2158 @BOND 1 2 1 1 2 2 4 1 3 2 3 1 4 4 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 5 13 1 @MOLECULE FDBF05235 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 P -1.6040 -0.6430 0.1830 P.3 1 UNK -0.0026 2 H -0.2911 -0.3670 0.5062 H 1 UNK 0.0839 3 H1 -1.8671 -0.1945 -1.0953 H 1 UNK 0.0839 4 O -1.8320 -2.1040 0.2500 O.3 1 UNK -0.3790 5 H2 -2.7549 -2.2980 0.0228 H 1 UNK 0.2138 @BOND 1 1 4 1 2 1 3 1 3 1 2 1 4 4 5 1 @MOLECULE FDBF05236 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5340 0.0130 -1.0580 N.3 1 UNK -0.2530 2 C -2.7750 1.4450 -0.8340 C.3 1 UNK -0.0061 3 C1 -1.9050 -0.2170 -2.3650 C.3 1 UNK -0.0061 4 C2 0.3380 1.0830 0.0590 C.3 1 UNK -0.0061 5 N1 0.0240 -0.3420 -0.1170 N.3 1 UNK -0.2530 6 C3 0.8800 -1.1790 0.7350 C.3 1 UNK -0.0061 7 P -1.6040 -0.6430 0.1830 P.3 1 UNK 0.1860 8 O -1.8320 -2.1040 0.2500 O.3 1 UNK -0.3465 9 H -3.3668 1.8366 -1.6348 H 1 UNK 0.0395 10 H1 -1.8392 1.9625 -0.7959 H 1 UNK 0.0395 11 H2 -3.2945 1.5787 0.0918 H 1 UNK 0.0395 12 H3 -2.5149 0.2088 -3.1342 H 1 UNK 0.0395 13 H4 -1.8034 -1.2690 -2.5317 H 1 UNK 0.0395 14 H5 -0.9384 0.2417 -2.3813 H 1 UNK 0.0395 15 H6 -0.2980 1.6688 -0.5712 H 1 UNK 0.0395 16 H7 1.3602 1.2581 -0.2043 H 1 UNK 0.0395 17 H8 0.1804 1.3594 1.0806 H 1 UNK 0.0395 18 H9 1.9077 -0.9683 0.5246 H 1 UNK 0.0395 19 H10 0.6798 -2.2113 0.5371 H 1 UNK 0.0395 20 H11 0.6758 -0.9669 1.7637 H 1 UNK 0.0395 21 H12 -2.7706 -2.2772 0.4230 H 1 UNK 0.2173 @BOND 1 3 1 1 2 1 2 1 3 1 7 1 4 5 4 1 5 5 7 1 6 5 6 1 7 7 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 6 20 1 20 8 21 1 @MOLECULE FDBF05237 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1910 -1.2640 -0.4160 O.co2 1 UNK -0.5314 2 C -0.3130 -2.5110 -0.3830 C.2 1 UNK 0.1339 3 O1 0.4250 -3.4680 -0.5130 O.co2 1 UNK -0.5314 4 N -1.6360 -2.7000 -0.2070 N.am 1 UNK -0.2615 5 C1 -2.1400 -3.9500 -0.1740 C.2 1 UNK 0.2173 6 O2 -1.4030 -4.9040 -0.3030 O.2 1 UNK -0.2755 7 C2 -2.5250 -1.5470 -0.0500 C.3 1 UNK 0.0093 8 C3 -3.6190 -4.1600 0.0240 C.3 1 UNK 0.0127 9 H -1.9519 -0.6450 -0.1028 H 1 UNK 0.0433 10 H1 -3.0166 -1.6022 0.8988 H 1 UNK 0.0433 11 H2 -3.2561 -1.5513 -0.8313 H 1 UNK 0.0433 12 H3 -3.8337 -5.2082 0.0230 H 1 UNK 0.0323 13 H4 -4.1562 -3.6851 -0.7703 H 1 UNK 0.0323 14 H5 -3.9173 -3.7357 0.9599 H 1 UNK 0.0323 @BOND 1 3 2 ar 2 1 2 ar 3 2 4 am 4 6 5 2 5 4 5 am 6 4 7 1 7 5 8 1 8 7 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 8 13 1 13 8 14 1 @MOLECULE FDBF05238 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1910 -1.2640 -0.4160 O.co2 1 UNK -0.5314 2 C -0.3130 -2.5110 -0.3830 C.2 1 UNK 0.1337 3 O1 0.4250 -3.4680 -0.5130 O.co2 1 UNK -0.5314 4 N -1.6360 -2.7000 -0.2070 N.am 1 UNK -0.2639 5 C1 -2.1400 -3.9500 -0.1740 C.2 1 UNK 0.2073 6 O2 -1.4030 -4.9040 -0.3030 O.2 1 UNK -0.2789 7 C2 -2.5250 -1.5470 -0.0500 C.3 1 UNK 0.0091 8 H -3.1528 -4.0948 -0.0390 H 1 UNK 0.1257 9 H1 -1.9519 -0.6450 -0.1028 H 1 UNK 0.0433 10 H2 -3.0166 -1.6022 0.8988 H 1 UNK 0.0433 11 H3 -3.2561 -1.5513 -0.8313 H 1 UNK 0.0433 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 am 4 4 7 1 5 4 5 am 6 5 6 2 7 5 8 1 8 7 9 1 9 7 10 1 10 7 11 1 @MOLECULE FDBF05239 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0250 0.0620 2.4750 C.3 1 UNK 0.0128 2 C1 -0.0180 1.4610 0.0100 C.3 1 UNK 0.0140 3 N 0.0020 -0.0040 0.0020 N.am 1 UNK -0.2108 4 C2 0.0220 -0.6840 1.1650 C.2 1 UNK 0.2210 5 O 0.0390 -1.8960 1.1590 O.2 1 UNK -0.2754 6 C3 0.0000 -0.6720 -1.1690 C.2 1 UNK 0.4087 7 O1 0.0170 -1.8860 -1.1750 O.2 1 UNK -0.2258 8 O2 -0.0200 0.0070 -2.3310 O.3 1 UNK -0.4533 9 C4 -0.0210 -0.7770 -3.5530 C.3 1 UNK 0.0833 10 H 0.0082 1.1150 2.2858 H 1 UNK 0.0323 11 H1 0.9080 -0.1875 3.0255 H 1 UNK 0.0323 12 H2 -0.8391 -0.2121 3.0435 H 1 UNK 0.0323 13 H3 -0.0322 1.8230 -0.9968 H 1 UNK 0.0434 14 H4 0.8553 1.8269 0.5083 H 1 UNK 0.0434 15 H5 -0.8917 1.8030 0.5243 H 1 UNK 0.0434 16 H6 -0.0377 -0.1206 -4.3979 H 1 UNK 0.0661 17 H7 -0.8865 -1.4058 -3.5727 H 1 UNK 0.0661 18 H8 0.8605 -1.3824 -3.5891 H 1 UNK 0.0661 @BOND 1 9 8 1 2 8 6 1 3 7 6 2 4 6 3 am 5 3 2 1 6 3 4 am 7 5 4 2 8 4 1 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 9 16 1 16 9 17 1 17 9 18 1 @MOLECULE FDBF05240 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4610 0.0100 C.3 1 UNK 0.0138 2 N 0.0020 -0.0040 0.0020 N.am 1 UNK -0.2132 3 C1 0.0220 -0.6840 1.1650 C.2 1 UNK 0.2110 4 O 0.0390 -1.8960 1.1590 O.2 1 UNK -0.2788 5 C2 0.0000 -0.6720 -1.1690 C.2 1 UNK 0.4085 6 O1 0.0170 -1.8860 -1.1750 O.2 1 UNK -0.2258 7 O2 -0.0200 0.0070 -2.3310 O.3 1 UNK -0.4533 8 C3 -0.0210 -0.7770 -3.5530 C.3 1 UNK 0.0833 9 H -0.0132 1.8122 1.0207 H 1 UNK 0.0434 10 H1 -0.9012 1.8083 -0.4841 H 1 UNK 0.0434 11 H2 0.8458 1.8323 -0.5007 H 1 UNK 0.0434 12 H3 0.0228 -0.1727 2.0614 H 1 UNK 0.1258 13 H4 -0.0377 -0.1206 -4.3979 H 1 UNK 0.0661 14 H5 -0.8865 -1.4058 -3.5727 H 1 UNK 0.0661 15 H6 0.8605 -1.3824 -3.5891 H 1 UNK 0.0661 @BOND 1 1 2 1 2 2 3 am 3 2 5 am 4 3 4 2 5 5 6 2 6 5 7 1 7 7 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 3 12 1 12 8 13 1 13 8 14 1 14 8 15 1 @MOLECULE FDBF05241 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.0590 -1.8130 3.8390 P.3 1 UNK -0.0674 2 S 2.4360 -2.6080 2.1970 S.3 1 UNK -0.1539 3 C 3.1860 -0.4050 4.1060 C.3 1 UNK -0.0381 4 H 2.2316 -2.7381 4.8483 H 1 UNK 0.0683 5 H1 2.2659 -1.6963 1.2022 H 1 UNK 0.1063 6 H2 3.0522 0.3123 3.3234 H 1 UNK 0.0283 7 H3 4.1980 -0.7525 4.1021 H 1 UNK 0.0283 8 H4 2.9692 0.0515 5.0492 H 1 UNK 0.0283 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 @MOLECULE FDBF05242 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.5430 -2.6670 -2.0210 N.am 1 UNK -0.3474 2 C -0.7670 -3.9460 -1.8870 C.2 1 UNK 0.0976 3 S -2.2330 -4.7600 -2.3870 S.3 1 UNK -0.0958 4 C1 -1.9000 -6.4660 -1.9350 C.3 1 UNK 0.0331 5 C2 -0.5450 -6.6370 -1.2970 C.2 1 UNK -0.0314 6 S1 0.3540 -5.0870 -1.1770 S.3 1 UNK -0.0788 7 C3 -2.9740 -6.9310 -0.9490 C.3 1 UNK -0.0489 8 H -1.2252 -2.0882 -2.4319 H 1 UNK 0.1433 9 H1 0.3081 -2.2812 -1.7111 H 1 UNK 0.1433 10 H2 -1.9128 -7.0508 -2.8309 H 1 UNK 0.0461 11 H3 -0.1758 -7.5423 -0.9666 H 1 UNK 0.0659 12 H4 -2.9338 -6.3269 -0.0667 H 1 UNK 0.0244 13 H5 -2.8004 -7.9543 -0.6889 H 1 UNK 0.0244 14 H6 -3.9388 -6.8369 -1.4020 H 1 UNK 0.0244 @BOND 1 1 2 1 2 2 3 2 3 2 6 1 4 3 4 1 5 4 5 1 6 4 7 1 7 5 6 2 8 1 8 1 9 1 9 1 10 4 10 1 11 5 11 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF05243 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0190 0.1740 2.7250 S.3 1 UNK -0.0561 2 O -0.4160 -0.8090 3.6550 O.3 1 UNK -0.3358 3 C 1.7770 0.5280 2.9980 C.3 1 UNK 0.0013 4 C1 -0.0180 1.5030 0.0100 C.3 1 UNK -0.0386 5 C2 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0358 6 C3 0.0230 -0.7010 1.1960 C.ar 1 UNK 0.0260 7 C4 0.0370 -2.0840 1.1920 C.ar 1 UNK -0.0468 8 C5 0.0410 -2.7720 -0.0060 C.ar 1 UNK -0.0607 9 C6 0.0250 -2.0750 -1.2060 C.ar 1 UNK -0.0614 10 C7 0.0060 -0.6880 -1.1990 C.ar 1 UNK -0.0578 11 H -1.3561 -0.9985 3.5092 H 1 UNK 0.2266 12 H1 2.1047 1.2680 2.2980 H 1 UNK 0.0357 13 H2 2.3464 -0.3678 2.8628 H 1 UNK 0.0357 14 H3 1.9169 0.8926 3.9942 H 1 UNK 0.0357 15 H4 -0.0327 1.8648 -0.9969 H 1 UNK 0.0278 16 H5 0.8558 1.8687 0.5077 H 1 UNK 0.0278 17 H6 -0.8913 1.8454 0.5248 H 1 UNK 0.0278 18 H7 0.0445 -2.6023 2.0844 H 1 UNK 0.0629 19 H8 0.0559 -3.8039 -0.0086 H 1 UNK 0.0618 20 H9 0.0272 -2.5876 -2.1017 H 1 UNK 0.0618 21 H10 -0.0051 -0.1672 -2.0899 H 1 UNK 0.0621 @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 6 1 1 9 1 3 1 10 1 2 1 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 7 18 1 19 8 19 1 20 9 20 1 21 10 21 1 @MOLECULE FDBF05244 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0190 0.1740 2.7250 S.3 1 UNK -0.0561 2 O -0.4160 -0.8090 3.6550 O.3 1 UNK -0.3358 3 C 1.7770 0.5280 2.9980 C.3 1 UNK 0.0013 4 C1 -0.0180 1.5030 0.0100 C.3 1 UNK -0.0385 5 C2 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0323 6 C3 0.0230 -0.7010 1.1960 C.ar 1 UNK 0.0262 7 C4 0.0370 -2.0840 1.1920 C.ar 1 UNK -0.0433 8 C5 0.0410 -2.7720 -0.0060 C.ar 1 UNK -0.0191 9 C6 0.0250 -2.0750 -1.2060 C.ar 1 UNK 0.1172 10 C7 0.0060 -0.6880 -1.1990 C.ar 1 UNK -0.0162 11 O1 0.0280 -2.7490 -2.3850 O.3 1 UNK -0.5068 12 H -1.3561 -0.9985 3.5092 H 1 UNK 0.2266 13 H1 2.1047 1.2680 2.2980 H 1 UNK 0.0357 14 H2 2.3464 -0.3678 2.8628 H 1 UNK 0.0357 15 H3 1.9169 0.8926 3.9942 H 1 UNK 0.0357 16 H4 -0.0327 1.8648 -0.9969 H 1 UNK 0.0278 17 H5 0.8558 1.8687 0.5077 H 1 UNK 0.0278 18 H6 -0.8913 1.8454 0.5248 H 1 UNK 0.0278 19 H7 0.0445 -2.6023 2.0844 H 1 UNK 0.0630 20 H8 0.0559 -3.8039 -0.0086 H 1 UNK 0.0654 21 H9 -0.0051 -0.1672 -2.0899 H 1 UNK 0.0657 22 H10 0.0172 -2.2771 -3.1944 H 1 UNK 0.2921 @BOND 1 11 9 1 2 9 10 ar 3 9 8 ar 4 10 5 ar 5 8 7 ar 6 5 4 1 7 5 6 ar 8 7 6 ar 9 6 1 1 10 1 3 1 11 1 2 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 7 19 1 20 8 20 1 21 10 21 1 22 11 22 1 @MOLECULE FDBF05245 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5140 3.4760 -0.5460 C.3 1 UNK -0.0200 2 C1 0.0100 1.0120 -1.0270 C.ar 1 UNK -0.0611 3 C2 0.1010 -0.3690 -1.0220 C.ar 1 UNK -0.0617 4 C3 1.3220 -0.9890 -0.8140 C.ar 1 UNK -0.0611 5 C4 2.4560 -0.2330 -0.6100 C.ar 1 UNK -0.0528 6 C5 2.3720 1.1630 -0.6140 C.ar 1 UNK -0.0023 7 C6 1.1360 1.7810 -0.8240 C.ar 1 UNK -0.0528 8 C7 3.5790 1.9780 -0.3970 C.2 1 UNK 0.0677 9 N 4.7050 1.4020 -0.0770 N.2 1 UNK -0.1510 10 N1 5.7630 2.1160 0.1130 N.2 1 UNK -0.1196 11 C8 6.8990 1.5360 0.4360 C.2 1 UNK 0.1937 12 O 6.9570 0.1940 0.5690 O.2 1 UNK -0.4966 13 H 2.5181 3.7653 -0.8094 H 1 UNK 0.0293 14 H1 4.1909 3.7878 -1.3138 H 1 UNK 0.0293 15 H2 3.7869 3.9387 0.3794 H 1 UNK 0.0293 16 H3 -0.9030 1.4672 -1.1831 H 1 UNK 0.0618 17 H4 -0.7452 -0.9398 -1.1740 H 1 UNK 0.0618 18 H5 1.3826 -2.0192 -0.8118 H 1 UNK 0.0618 19 H6 3.3652 -0.6959 -0.4546 H 1 UNK 0.0624 20 H7 1.0665 2.8107 -0.8271 H 1 UNK 0.0624 21 H8 7.7453 2.1068 0.5876 H 1 UNK 0.1265 22 H9 6.1885 -0.3241 0.4313 H 1 UNK 0.2932 @BOND 1 2 3 ar 2 2 7 ar 3 3 4 ar 4 7 6 ar 5 4 5 ar 6 6 5 ar 7 6 8 1 8 1 8 1 9 8 9 2 10 9 10 1 11 10 11 2 12 11 12 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 7 20 1 21 11 21 1 22 12 22 1 @MOLECULE FDBF05246 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 8.0230 2.2950 0.6370 N.pl3 1 UNK -0.3580 2 C 7.9370 3.6920 0.6160 C.ar 1 UNK 0.0245 3 C1 8.9900 4.4440 0.1110 C.ar 1 UNK -0.0410 4 C2 8.9030 5.8220 0.0850 C.ar 1 UNK -0.0600 5 C3 7.7690 6.4550 0.5720 C.ar 1 UNK -0.0616 6 C4 6.7190 5.7050 1.0820 C.ar 1 UNK -0.0600 7 C5 6.8030 4.3260 1.1040 C.ar 1 UNK -0.0410 8 H 8.8278 1.8461 0.2906 H 1 UNK 0.1423 9 H1 7.2787 1.7614 0.9982 H 1 UNK 0.1423 10 H2 9.8368 3.9733 -0.2445 H 1 UNK 0.0636 11 H3 9.6820 6.3809 -0.2969 H 1 UNK 0.0618 12 H4 7.7062 7.4849 0.5550 H 1 UNK 0.0618 13 H5 5.8758 6.1768 1.4447 H 1 UNK 0.0618 14 H6 6.0225 3.7675 1.4833 H 1 UNK 0.0636 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 5 6 ar 5 2 1 1 6 2 7 ar 7 6 7 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 FDBF05247 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5140 3.4760 -0.5460 C.3 1 UNK -0.0397 2 C1 3.7940 3.8510 -1.9780 C.ar 1 UNK -0.0504 3 C2 2.7590 3.8930 -2.8950 C.ar 1 UNK -0.0576 4 C3 3.0070 4.2410 -4.2060 C.ar 1 UNK -0.0441 5 C4 4.3100 4.5410 -4.6110 C.ar 1 UNK 0.0518 6 C5 5.3510 4.4910 -3.6820 C.ar 1 UNK -0.0441 7 C6 5.0870 4.1470 -2.3720 C.ar 1 UNK -0.0576 8 C7 4.5770 4.8980 -5.9710 C.1 1 UNK 0.0992 9 N 4.7880 5.1810 -7.0510 N.1 1 UNK -0.1909 10 H 2.4685 3.2825 -0.4259 H 1 UNK 0.0278 11 H1 3.8039 4.2809 0.0967 H 1 UNK 0.0278 12 H2 4.0707 2.5983 -0.2918 H 1 UNK 0.0278 13 H3 1.7981 3.6631 -2.5969 H 1 UNK 0.0621 14 H4 2.2320 4.2798 -4.8864 H 1 UNK 0.0630 15 H5 6.3160 4.7109 -3.9744 H 1 UNK 0.0630 16 H6 5.8558 4.1104 -1.6845 H 1 UNK 0.0621 @BOND 1 9 8 3 2 8 5 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 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 FDBF05248 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0100 1.0120 -1.0270 C.ar 1 UNK -0.0612 2 C1 0.1010 -0.3690 -1.0220 C.ar 1 UNK -0.0617 3 C2 1.3220 -0.9890 -0.8140 C.ar 1 UNK -0.0612 4 C3 2.4560 -0.2330 -0.6100 C.ar 1 UNK -0.0531 5 C4 2.3720 1.1630 -0.6140 C.ar 1 UNK -0.0055 6 C5 1.1360 1.7810 -0.8240 C.ar 1 UNK -0.0531 7 C6 3.5790 1.9780 -0.3970 C.2 1 UNK 0.0528 8 N 4.7050 1.4020 -0.0770 N.2 1 UNK -0.1865 9 N1 5.7630 2.1160 0.1130 N.am 1 UNK -0.1905 10 C7 6.8990 1.5360 0.4360 C.2 1 UNK 0.3233 11 O 6.9570 0.1940 0.5690 O.2 1 UNK -0.2507 12 N2 8.0230 2.2950 0.6370 N.am 1 UNK -0.2681 13 C8 7.9370 3.6920 0.6160 C.ar 1 UNK 0.0348 14 C9 8.9900 4.4440 0.1110 C.ar 1 UNK -0.0404 15 C10 8.9030 5.8220 0.0850 C.ar 1 UNK -0.0600 16 C11 7.7690 6.4550 0.5720 C.ar 1 UNK -0.0616 17 C12 6.7190 5.7050 1.0820 C.ar 1 UNK -0.0600 18 C13 6.8030 4.3260 1.1040 C.ar 1 UNK -0.0404 19 H -0.9030 1.4672 -1.1831 H 1 UNK 0.0618 20 H1 -0.7452 -0.9398 -1.1740 H 1 UNK 0.0618 21 H2 1.3826 -2.0192 -0.8118 H 1 UNK 0.0618 22 H3 3.3652 -0.6959 -0.4546 H 1 UNK 0.0624 23 H4 1.0665 2.8107 -0.8271 H 1 UNK 0.0624 24 H5 3.5343 3.0041 -0.4980 H 1 UNK 0.0851 25 H6 5.7202 3.0948 0.0163 H 1 UNK 0.1788 26 H7 8.8905 1.8575 0.7961 H 1 UNK 0.1564 27 H8 9.8368 3.9733 -0.2445 H 1 UNK 0.0636 28 H9 9.6820 6.3809 -0.2969 H 1 UNK 0.0618 29 H10 7.7062 7.4849 0.5550 H 1 UNK 0.0618 30 H11 5.8758 6.1768 1.4447 H 1 UNK 0.0618 31 H12 6.0225 3.7675 1.4833 H 1 UNK 0.0636 @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 7 8 2 9 8 9 1 10 15 14 ar 11 15 16 ar 12 14 13 ar 13 9 10 am 14 10 11 2 15 10 12 am 16 16 17 ar 17 13 12 1 18 13 18 ar 19 17 18 ar 20 1 19 1 21 2 20 1 22 3 21 1 23 4 22 1 24 6 23 1 25 7 24 1 26 9 25 1 27 12 26 1 28 14 27 1 29 15 28 1 30 16 29 1 31 17 30 1 32 18 31 1 @MOLECULE FDBF05249 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.6850 7.8120 0.5500 O.3 1 UNK -0.5068 2 N 8.0230 2.2950 0.6370 N.pl3 1 UNK -0.3580 3 C 7.9370 3.6920 0.6160 C.ar 1 UNK 0.0248 4 C1 8.9900 4.4440 0.1110 C.ar 1 UNK -0.0376 5 C2 8.9030 5.8220 0.0850 C.ar 1 UNK -0.0184 6 C3 7.7690 6.4550 0.5720 C.ar 1 UNK 0.1170 7 C4 6.7190 5.7050 1.0820 C.ar 1 UNK -0.0184 8 C5 6.8030 4.3260 1.1040 C.ar 1 UNK -0.0376 9 H 8.3933 8.3197 0.2059 H 1 UNK 0.2921 10 H1 8.8278 1.8461 0.2906 H 1 UNK 0.1423 11 H2 7.2787 1.7614 0.9982 H 1 UNK 0.1423 12 H3 9.8368 3.9733 -0.2445 H 1 UNK 0.0637 13 H4 9.6820 6.3809 -0.2969 H 1 UNK 0.0655 14 H5 5.8758 6.1768 1.4447 H 1 UNK 0.0655 15 H6 6.0225 3.7675 1.4833 H 1 UNK 0.0637 @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 2 10 1 11 2 11 1 12 4 12 1 13 5 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF05250 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5140 3.4760 -0.5460 C.3 1 UNK -0.0203 2 C1 0.0100 1.0120 -1.0270 C.ar 1 UNK -0.0611 3 C2 0.1010 -0.3690 -1.0220 C.ar 1 UNK -0.0617 4 C3 1.3220 -0.9890 -0.8140 C.ar 1 UNK -0.0611 5 C4 2.4560 -0.2330 -0.6100 C.ar 1 UNK -0.0528 6 C5 2.3720 1.1630 -0.6140 C.ar 1 UNK -0.0025 7 C6 1.1360 1.7810 -0.8240 C.ar 1 UNK -0.0528 8 C7 3.5790 1.9780 -0.3970 C.2 1 UNK 0.0634 9 N 4.7050 1.4020 -0.0770 N.2 1 UNK -0.1833 10 N1 5.7630 2.1160 0.1130 N.am 1 UNK -0.1903 11 C8 6.8990 1.5360 0.4360 C.2 1 UNK 0.3234 12 O 6.9570 0.1940 0.5690 O.2 1 UNK -0.2507 13 N2 8.0230 2.2950 0.6370 N.am 1 UNK -0.2681 14 C9 7.9370 3.6920 0.6160 C.ar 1 UNK 0.0348 15 C10 8.9900 4.4440 0.1110 C.ar 1 UNK -0.0404 16 C11 8.9030 5.8220 0.0850 C.ar 1 UNK -0.0600 17 C12 7.7690 6.4550 0.5720 C.ar 1 UNK -0.0616 18 C13 6.7190 5.7050 1.0820 C.ar 1 UNK -0.0600 19 C14 6.8030 4.3260 1.1040 C.ar 1 UNK -0.0404 20 H 2.5181 3.7653 -0.8094 H 1 UNK 0.0293 21 H1 4.1909 3.7878 -1.3138 H 1 UNK 0.0293 22 H2 3.7869 3.9387 0.3794 H 1 UNK 0.0293 23 H3 -0.9030 1.4672 -1.1831 H 1 UNK 0.0618 24 H4 -0.7452 -0.9398 -1.1740 H 1 UNK 0.0618 25 H5 1.3826 -2.0192 -0.8118 H 1 UNK 0.0618 26 H6 3.3652 -0.6959 -0.4546 H 1 UNK 0.0624 27 H7 1.0665 2.8107 -0.8271 H 1 UNK 0.0624 28 H8 5.7202 3.0948 0.0163 H 1 UNK 0.1788 29 H9 8.8905 1.8575 0.7961 H 1 UNK 0.1564 30 H10 9.8368 3.9733 -0.2445 H 1 UNK 0.0636 31 H11 9.6820 6.3809 -0.2969 H 1 UNK 0.0618 32 H12 7.7062 7.4849 0.5550 H 1 UNK 0.0618 33 H13 5.8758 6.1768 1.4447 H 1 UNK 0.0618 34 H14 6.0225 3.7675 1.4833 H 1 UNK 0.0636 @BOND 1 2 3 ar 2 2 7 ar 3 3 4 ar 4 7 6 ar 5 4 5 ar 6 6 5 ar 7 6 8 1 8 1 8 1 9 8 9 2 10 9 10 1 11 16 15 ar 12 16 17 ar 13 15 14 ar 14 10 11 am 15 11 12 2 16 11 13 am 17 17 18 ar 18 14 13 1 19 14 19 ar 20 18 19 ar 21 1 20 1 22 1 21 1 23 1 22 1 24 2 23 1 25 3 24 1 26 4 25 1 27 5 26 1 28 7 27 1 29 10 28 1 30 13 29 1 31 15 30 1 32 16 31 1 33 17 32 1 34 18 33 1 35 19 34 1 @MOLECULE FDBF05251 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.6850 7.8120 0.5500 O.3 1 UNK -0.4057 2 C 8.8030 8.5220 0.0120 C.3 1 UNK 0.5752 3 F 9.0030 8.1360 -1.3180 F 1 UNK -0.1328 4 F1 8.5510 9.8970 0.0660 F 1 UNK -0.1328 5 F2 9.9470 8.2280 0.7610 F 1 UNK -0.1328 6 N 8.0230 2.2950 0.6370 N.pl3 1 UNK -0.3580 7 C1 7.9370 3.6920 0.6160 C.ar 1 UNK 0.0248 8 C2 8.9900 4.4440 0.1110 C.ar 1 UNK -0.0376 9 C3 8.9030 5.8220 0.0850 C.ar 1 UNK -0.0179 10 C4 7.7690 6.4550 0.5720 C.ar 1 UNK 0.1301 11 C5 6.7190 5.7050 1.0820 C.ar 1 UNK -0.0179 12 C6 6.8030 4.3260 1.1040 C.ar 1 UNK -0.0376 13 H 8.8278 1.8461 0.2906 H 1 UNK 0.1423 14 H1 7.2787 1.7614 0.9982 H 1 UNK 0.1423 15 H2 9.8368 3.9733 -0.2445 H 1 UNK 0.0637 16 H3 9.6820 6.3809 -0.2969 H 1 UNK 0.0655 17 H4 5.8758 6.1768 1.4447 H 1 UNK 0.0655 18 H5 6.0225 3.7675 1.4833 H 1 UNK 0.0637 @BOND 1 3 2 1 2 2 4 1 3 2 1 1 4 2 5 1 5 9 8 ar 6 9 10 ar 7 8 7 ar 8 1 10 1 9 10 11 ar 10 7 6 1 11 7 12 ar 12 11 12 ar 13 6 13 1 14 6 14 1 15 8 15 1 16 9 16 1 17 11 17 1 18 12 18 1 @MOLECULE FDBF05252 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7860 1.2124 0.0473 C.ar 1 UNK -0.0612 2 C1 -1.4693 -0.0043 0.0353 C.ar 1 UNK -0.0617 3 C2 -0.7617 -1.2052 -0.0278 C.ar 1 UNK -0.0612 4 C3 0.6331 -1.1925 -0.0775 C.ar 1 UNK -0.0531 5 C4 1.3165 0.0273 -0.0608 C.ar 1 UNK -0.0055 6 C5 0.6090 1.2312 -0.0003 C.ar 1 UNK -0.0531 7 C6 2.7918 0.0105 -0.0964 C.2 1 UNK 0.0528 8 N 3.4964 1.0981 -0.0755 N.2 1 UNK -0.1879 9 N1 4.8412 0.9026 -0.1068 N.am 1 UNK -0.2096 10 C7 5.7024 1.9642 -0.0219 C.2 1 UNK 0.2192 11 O 6.9208 1.8490 -0.0238 O.2 1 UNK -0.2778 12 H -1.3399 2.1467 0.0967 H 1 UNK 0.0618 13 H1 -2.5561 -0.0162 0.0764 H 1 UNK 0.0618 14 H2 -1.2983 -2.1509 -0.0359 H 1 UNK 0.0618 15 H3 1.1713 -2.1351 -0.1254 H 1 UNK 0.0624 16 H4 1.1347 2.1830 0.0135 H 1 UNK 0.0624 17 H5 3.2702 -0.9855 -0.1332 H 1 UNK 0.0851 18 H6 5.2432 -0.0261 -0.1676 H 1 UNK 0.1770 19 H7 5.1887 2.9371 0.0536 H 1 UNK 0.1269 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 7 8 2 9 8 9 1 10 9 10 am 11 10 11 2 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 10 19 1 @MOLECULE FDBF05253 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0240 -0.0150 2.3340 O.2 1 UNK -0.2960 2 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0348 3 C1 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0102 4 C2 0.0220 -0.6830 1.1630 C.2 1 UNK 0.1479 5 C3 0.0000 -0.7050 -1.2280 C.2 1 UNK 0.0224 6 O1 0.0170 -1.9220 -1.2340 O.3 1 UNK -0.8006 7 O2 -0.0200 -0.0240 -2.3930 O.2 1 UNK -0.5150 8 C4 -0.0210 -0.7960 -3.5950 C.3 1 UNK 0.0765 9 H -0.0323 1.8649 -0.9969 H 1 UNK 0.0279 10 H1 0.8556 1.8687 0.5080 H 1 UNK 0.0279 11 H2 -0.8915 1.8454 0.5245 H 1 UNK 0.0279 12 H3 0.0358 -1.7149 1.1573 H 1 UNK 0.1079 13 H4 -0.0377 -0.1400 -4.4402 H 1 UNK 0.0659 14 H5 -0.8866 -1.4247 -3.6144 H 1 UNK 0.0659 15 H6 0.8605 -1.4015 -3.6308 H 1 UNK 0.0659 @BOND 1 8 7 1 2 7 5 1 3 6 5 0 4 5 3 2 5 3 2 1 6 3 4 0 7 4 1 2 8 2 9 1 9 2 10 1 10 2 11 1 11 4 12 1 12 8 13 1 13 8 14 1 14 8 15 1 @MOLECULE FDBF05254 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0910 -0.6680 -1.1650 O.2 1 UNK -0.2930 2 C -0.1110 1.5020 0.0230 C.3 1 UNK -0.0020 3 C1 -0.0230 -0.0030 0.0060 C.2 1 UNK 0.1532 4 C2 0.1240 -0.6810 1.1570 C.2 1 UNK -0.0190 5 C3 0.3390 0.0200 2.3700 C.2 1 UNK -0.0834 6 O1 0.5050 1.2260 2.3550 O.3 1 UNK -0.8179 7 N 0.3600 -0.6480 3.5400 N.pl3 1 UNK -0.3639 8 C4 0.5830 0.0760 4.7940 C.3 1 UNK -0.0038 9 H -0.2252 1.8639 -0.9774 H 1 UNK 0.0309 10 H1 0.7833 1.9068 0.4488 H 1 UNK 0.0309 11 H2 -0.9535 1.8034 0.6097 H 1 UNK 0.0309 12 H3 0.0803 -1.7121 1.1577 H 1 UNK 0.0654 13 H4 0.2254 -1.6232 3.5522 H 1 UNK 0.1442 14 H5 0.7079 1.1183 4.5867 H 1 UNK 0.0425 15 H6 1.4633 -0.3007 5.2716 H 1 UNK 0.0425 16 H7 -0.2593 -0.0608 5.4395 H 1 UNK 0.0425 @BOND 1 1 3 2 2 3 2 1 3 3 4 0 4 4 5 2 5 6 5 0 6 5 7 1 7 7 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 4 12 1 12 7 13 1 13 8 14 1 14 8 15 1 15 8 16 1 @MOLECULE FDBF05255 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1680 -2.0510 3.5580 O.3 1 UNK -0.2805 2 C 1.3760 -2.8050 3.4400 C.3 1 UNK 0.0624 3 C1 -0.1110 1.5020 0.0230 C.3 1 UNK -0.0464 4 C2 -0.0230 -0.0030 0.0060 C.2 1 UNK -0.0821 5 C3 0.1240 -0.6810 1.1570 C.2 1 UNK -0.0018 6 C4 0.3390 0.0200 2.3700 C.2 1 UNK 0.2615 7 O1 0.5050 1.2260 2.3550 O.2 1 UNK -0.2685 8 N 0.3600 -0.6480 3.5400 N.am 1 UNK -0.1808 9 C5 0.5830 0.0760 4.7940 C.3 1 UNK 0.0308 10 H 1.1477 -3.8501 3.4617 H 1 UNK 0.0547 11 H1 2.0271 -2.5652 4.2545 H 1 UNK 0.0547 12 H2 1.8578 -2.5643 2.5154 H 1 UNK 0.0547 13 H3 -0.2252 1.8639 -0.9774 H 1 UNK 0.0272 14 H4 0.7833 1.9068 0.4488 H 1 UNK 0.0272 15 H5 -0.9535 1.8034 0.6097 H 1 UNK 0.0272 16 H6 -0.0757 -0.5127 -0.8898 H 1 UNK 0.0571 17 H7 0.0803 -1.7121 1.1577 H 1 UNK 0.0667 18 H8 0.7066 1.1184 4.5868 H 1 UNK 0.0453 19 H9 1.4640 -0.2998 5.2710 H 1 UNK 0.0453 20 H10 -0.2588 -0.0619 5.4400 H 1 UNK 0.0453 @BOND 1 4 3 1 2 4 5 2 3 5 6 1 4 7 6 2 5 6 8 am 6 2 1 1 7 8 1 1 8 8 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 9 18 1 18 9 19 1 19 9 20 1 @MOLECULE FDBF05256 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0910 -0.6680 -1.1650 O.2 1 UNK -0.2930 2 O1 0.1680 -2.0510 3.5580 O.3 1 UNK -0.2764 3 C 1.3760 -2.8050 3.4400 C.3 1 UNK 0.0645 4 C1 -0.1110 1.5020 0.0230 C.3 1 UNK -0.0020 5 C2 -0.0230 -0.0030 0.0060 C.2 1 UNK 0.1535 6 C3 0.1240 -0.6810 1.1570 C.2 1 UNK -0.0143 7 C4 0.3390 0.0200 2.3700 C.2 1 UNK -0.0417 8 O2 0.5050 1.2260 2.3550 O.3 1 UNK -0.8142 9 N 0.3600 -0.6480 3.5400 N.4 1 UNK -0.2757 10 C5 0.5830 0.0760 4.7940 C.3 1 UNK 0.0331 11 H 1.1477 -3.8501 3.4617 H 1 UNK 0.0549 12 H1 2.0271 -2.5652 4.2545 H 1 UNK 0.0549 13 H2 1.8578 -2.5643 2.5154 H 1 UNK 0.0549 14 H3 -0.2252 1.8639 -0.9774 H 1 UNK 0.0309 15 H4 0.7833 1.9068 0.4488 H 1 UNK 0.0309 16 H5 -0.9535 1.8034 0.6097 H 1 UNK 0.0309 17 H6 0.0803 -1.7121 1.1577 H 1 UNK 0.0657 18 H7 0.7066 1.1184 4.5868 H 1 UNK 0.0476 19 H8 1.4640 -0.2998 5.2710 H 1 UNK 0.0476 20 H9 -0.2588 -0.0619 5.4400 H 1 UNK 0.0476 @BOND 1 1 5 2 2 5 4 1 3 5 6 0 4 6 7 2 5 8 7 0 6 7 9 1 7 3 2 1 8 9 2 1 9 9 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 6 17 1 17 10 18 1 18 10 19 1 19 10 20 1 @MOLECULE FDBF05257 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1110 1.5020 0.0230 C.3 1 UNK -0.0464 2 C1 -0.0230 -0.0030 0.0060 C.2 1 UNK -0.0822 3 C2 0.1240 -0.6810 1.1570 C.2 1 UNK -0.0041 4 C3 0.3390 0.0200 2.3700 C.2 1 UNK 0.2363 5 O 0.5050 1.2260 2.3550 O.2 1 UNK -0.2709 6 N 0.3600 -0.6480 3.5400 N.am 1 UNK -0.3149 7 C4 0.5830 0.0760 4.7940 C.3 1 UNK 0.0003 8 H -0.2252 1.8639 -0.9774 H 1 UNK 0.0272 9 H1 0.7833 1.9068 0.4488 H 1 UNK 0.0272 10 H2 -0.9535 1.8034 0.6097 H 1 UNK 0.0272 11 H3 -0.0757 -0.5127 -0.8898 H 1 UNK 0.0571 12 H4 0.0803 -1.7121 1.1577 H 1 UNK 0.0666 13 H5 0.2254 -1.6232 3.5522 H 1 UNK 0.1487 14 H6 0.7079 1.1183 4.5867 H 1 UNK 0.0426 15 H7 1.4633 -0.3007 5.2716 H 1 UNK 0.0426 16 H8 -0.2593 -0.0608 5.4395 H 1 UNK 0.0426 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 4 6 am 6 6 7 1 7 1 8 1 8 1 9 1 9 1 10 1 10 2 11 1 11 3 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF05258 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.0010 -0.8770 -1.5290 S.3 1 UNK -0.1145 2 C 0.0280 -2.5810 -0.9190 C.3 1 UNK -0.0124 3 C1 -0.0180 1.5030 0.0100 C.3 1 UNK -0.0169 4 C2 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0620 5 N 0.0210 -0.6570 1.1190 N.2 1 UNK -0.2976 6 H 0.0291 -3.2568 -1.7486 H 1 UNK 0.0344 7 H1 -0.8375 -2.7586 -0.3155 H 1 UNK 0.0344 8 H2 0.9095 -2.7349 -0.3324 H 1 UNK 0.0344 9 H3 -0.0321 1.8649 -0.9969 H 1 UNK 0.0297 10 H4 0.8555 1.8687 0.5082 H 1 UNK 0.0297 11 H5 -0.8916 1.8454 0.5243 H 1 UNK 0.0297 12 H6 0.0341 -1.6414 1.1136 H 1 UNK 0.1869 @BOND 1 1 2 1 2 1 4 1 3 4 3 1 4 4 5 2 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 5 12 1 @MOLECULE FDBF05259 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -9.8850 -8.0140 -6.8220 O.3 1 UNK -0.3803 2 C -10.3540 -8.1350 -8.1670 C.3 1 UNK 0.0368 3 C1 -10.6100 -7.0660 -6.0370 C.3 1 UNK 0.0527 4 C2 -12.0820 -7.4800 -5.9670 C.3 1 UNK -0.0390 5 C3 -10.5000 -5.6810 -6.6790 C.3 1 UNK -0.0390 6 H -9.7632 -8.8600 -8.6869 H 1 UNK 0.0524 7 H1 -10.2723 -7.1887 -8.6597 H 1 UNK 0.0524 8 H2 -11.3775 -8.4468 -8.1611 H 1 UNK 0.0524 9 H3 -10.2009 -7.0348 -5.0488 H 1 UNK 0.0590 10 H4 -12.4911 -7.5112 -6.9552 H 1 UNK 0.0254 11 H5 -12.6246 -6.7699 -5.3786 H 1 UNK 0.0254 12 H6 -12.1592 -8.4483 -5.5182 H 1 UNK 0.0254 13 H7 -10.9092 -5.7124 -7.6672 H 1 UNK 0.0254 14 H8 -9.4711 -5.3913 -6.7280 H 1 UNK 0.0254 15 H9 -11.0428 -4.9710 -6.0906 H 1 UNK 0.0254 @BOND 1 2 1 1 2 1 3 1 3 5 3 1 4 3 4 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 12 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF05260 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -9.8850 -8.0140 -6.8220 O.3 1 UNK -0.3774 2 C -10.3540 -8.1350 -8.1670 C.3 1 UNK 0.0371 3 C1 -10.0260 -7.0210 -4.6240 C.3 1 UNK -0.0364 4 C2 -10.6100 -7.0660 -6.0370 C.3 1 UNK 0.0608 5 C3 -12.0820 -7.4800 -5.9670 C.3 1 UNK -0.0364 6 C4 -10.5000 -5.6810 -6.6790 C.3 1 UNK -0.0364 7 H -9.7632 -8.8600 -8.6869 H 1 UNK 0.0524 8 H1 -10.2723 -7.1887 -8.6597 H 1 UNK 0.0524 9 H2 -11.3775 -8.4468 -8.1611 H 1 UNK 0.0524 10 H3 -8.9970 -6.7316 -4.6724 H 1 UNK 0.0257 11 H4 -10.1035 -7.9892 -4.1750 H 1 UNK 0.0257 12 H5 -10.5690 -6.3107 -4.0361 H 1 UNK 0.0257 13 H6 -12.4910 -7.5116 -6.9552 H 1 UNK 0.0257 14 H7 -12.6247 -6.7697 -5.3790 H 1 UNK 0.0257 15 H8 -12.1593 -8.4481 -5.5179 H 1 UNK 0.0257 16 H9 -10.9086 -5.7126 -7.6674 H 1 UNK 0.0257 17 H10 -9.4712 -5.3910 -6.7274 H 1 UNK 0.0257 18 H11 -11.0434 -4.9711 -6.0910 H 1 UNK 0.0257 @BOND 1 2 1 1 2 1 4 1 3 6 4 1 4 4 5 1 5 4 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 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF05261 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -9.8850 -8.0140 -6.8220 O.3 1 UNK -0.3771 2 C -10.3540 -8.1350 -8.1670 C.3 1 UNK 0.0371 3 C1 -10.0260 -7.0210 -4.6240 C.3 1 UNK -0.0271 4 C2 -10.6100 -7.0660 -6.0370 C.3 1 UNK 0.0634 5 C3 -12.0820 -7.4800 -5.9670 C.3 1 UNK -0.0361 6 C4 -10.5000 -5.6810 -6.6790 C.3 1 UNK -0.0361 7 C5 -8.5930 -6.4880 -4.6810 C.3 1 UNK -0.0627 8 H -9.7632 -8.8600 -8.6869 H 1 UNK 0.0524 9 H1 -10.2723 -7.1887 -8.6597 H 1 UNK 0.0524 10 H2 -11.3775 -8.4468 -8.1611 H 1 UNK 0.0524 11 H3 -10.0236 -8.0066 -4.2075 H 1 UNK 0.0290 12 H4 -10.6221 -6.3766 -4.0121 H 1 UNK 0.0290 13 H5 -12.4910 -7.5116 -6.9552 H 1 UNK 0.0257 14 H6 -12.6247 -6.7697 -5.3790 H 1 UNK 0.0257 15 H7 -12.1593 -8.4481 -5.5179 H 1 UNK 0.0257 16 H8 -10.9086 -5.7126 -7.6674 H 1 UNK 0.0257 17 H9 -9.4712 -5.3910 -6.7274 H 1 UNK 0.0257 18 H10 -11.0434 -4.9711 -6.0910 H 1 UNK 0.0257 19 H11 -7.9969 -7.1323 -5.2929 H 1 UNK 0.0231 20 H12 -8.1846 -6.4565 -3.6925 H 1 UNK 0.0231 21 H13 -8.5954 -5.5024 -5.0975 H 1 UNK 0.0231 @BOND 1 2 1 1 2 1 4 1 3 6 4 1 4 4 5 1 5 4 3 1 6 7 3 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 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 FDBF05262 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -10.0260 -7.0210 -4.6240 C.3 1 UNK -0.0245 2 C1 -10.6100 -7.0660 -6.0370 C.3 1 UNK 0.0636 3 C2 -12.0820 -7.4800 -5.9670 C.3 1 UNK -0.0361 4 C3 -10.5000 -5.6810 -6.6790 C.3 1 UNK -0.0361 5 C4 -8.0080 -6.4420 -3.2680 C.3 1 UNK -0.0652 6 C5 -8.5930 -6.4880 -4.6810 C.3 1 UNK -0.0533 7 O -9.8850 -8.0140 -6.8220 O.3 1 UNK -0.3771 8 C6 -10.3540 -8.1350 -8.1670 C.3 1 UNK 0.0371 9 H -10.0236 -8.0066 -4.2075 H 1 UNK 0.0293 10 H1 -10.6221 -6.3766 -4.0121 H 1 UNK 0.0293 11 H2 -12.4910 -7.5116 -6.9552 H 1 UNK 0.0257 12 H3 -12.6247 -6.7697 -5.3790 H 1 UNK 0.0257 13 H4 -12.1593 -8.4481 -5.5179 H 1 UNK 0.0257 14 H5 -10.9086 -5.7126 -7.6674 H 1 UNK 0.0257 15 H6 -9.4712 -5.3910 -6.7274 H 1 UNK 0.0257 16 H7 -11.0434 -4.9711 -6.0910 H 1 UNK 0.0257 17 H8 -7.0059 -6.0692 -3.3088 H 1 UNK 0.0230 18 H9 -8.0052 -7.4273 -2.8509 H 1 UNK 0.0230 19 H10 -8.6038 -5.7973 -2.6561 H 1 UNK 0.0230 20 H11 -8.5955 -5.5026 -5.0980 H 1 UNK 0.0264 21 H12 -7.9971 -7.1331 -5.2923 H 1 UNK 0.0264 22 H13 -9.7632 -8.8600 -8.6869 H 1 UNK 0.0524 23 H14 -10.2723 -7.1887 -8.6597 H 1 UNK 0.0524 24 H15 -11.3775 -8.4468 -8.1611 H 1 UNK 0.0524 @BOND 1 8 7 1 2 7 2 1 3 4 2 1 4 2 3 1 5 2 1 1 6 6 1 1 7 6 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 8 22 1 22 8 23 1 23 8 24 1 @MOLECULE FDBF05263 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.6060 -7.1620 1.4100 C.3 1 UNK -0.0397 2 C1 5.7320 -4.8710 -0.7670 C.ar 1 UNK -0.0504 3 C2 5.3320 -5.6360 0.3130 C.ar 1 UNK -0.0586 4 C3 6.2610 -6.3800 1.0150 C.ar 1 UNK -0.0586 5 C4 7.5920 -6.3540 0.6420 C.ar 1 UNK -0.0504 6 C5 7.9930 -5.5850 -0.4350 C.ar 1 UNK -0.0586 7 C6 7.0630 -4.8440 -1.1390 C.ar 1 UNK -0.0586 8 C7 4.7180 -4.0630 -1.5350 C.3 1 UNK -0.0397 9 H 9.5755 -7.0188 0.9804 H 1 UNK 0.0278 10 H1 8.3450 -8.1986 1.3638 H 1 UNK 0.0278 11 H2 8.6175 -6.8422 2.4310 H 1 UNK 0.0278 12 H3 4.3394 -5.6514 0.5949 H 1 UNK 0.0620 13 H4 5.9613 -6.9551 1.8178 H 1 UNK 0.0620 14 H5 8.9866 -5.5645 -0.7130 H 1 UNK 0.0620 15 H6 7.3623 -4.2702 -1.9429 H 1 UNK 0.0620 16 H7 5.2070 -3.5396 -2.3298 H 1 UNK 0.0278 17 H8 4.2515 -3.3588 -0.8781 H 1 UNK 0.0278 18 H9 3.9754 -4.7169 -1.9423 H 1 UNK 0.0278 @BOND 1 8 2 1 2 7 2 ar 3 7 6 ar 4 2 3 ar 5 6 5 ar 6 3 4 ar 7 5 4 ar 8 5 1 1 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 17 8 17 1 18 8 18 1 @MOLECULE FDBF05264 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.1370 -6.3730 2.4760 O.3 1 UNK -0.3784 2 C 10.1130 -7.0500 3.2700 C.3 1 UNK 0.0369 3 C1 8.6060 -7.1620 1.4100 C.3 1 UNK 0.0723 4 C2 5.7320 -4.8710 -0.7670 C.ar 1 UNK -0.0504 5 C3 5.3320 -5.6360 0.3130 C.ar 1 UNK -0.0585 6 C4 6.2610 -6.3800 1.0150 C.ar 1 UNK -0.0561 7 C5 7.5920 -6.3540 0.6420 C.ar 1 UNK -0.0219 8 C6 7.9930 -5.5850 -0.4350 C.ar 1 UNK -0.0561 9 C7 7.0630 -4.8440 -1.1390 C.ar 1 UNK -0.0585 10 C8 4.7180 -4.0630 -1.5350 C.3 1 UNK -0.0397 11 H 10.4602 -6.3961 4.0426 H 1 UNK 0.0524 12 H1 10.9366 -7.3405 2.6518 H 1 UNK 0.0524 13 H2 9.6732 -7.9204 3.7103 H 1 UNK 0.0524 14 H3 9.3990 -7.4549 0.7541 H 1 UNK 0.0610 15 H4 8.1350 -8.0342 1.8130 H 1 UNK 0.0610 16 H5 4.3394 -5.6514 0.5949 H 1 UNK 0.0620 17 H6 5.9613 -6.9551 1.8178 H 1 UNK 0.0621 18 H7 8.9866 -5.5645 -0.7130 H 1 UNK 0.0621 19 H8 7.3623 -4.2702 -1.9429 H 1 UNK 0.0620 20 H9 5.2070 -3.5396 -2.3298 H 1 UNK 0.0278 21 H10 4.2515 -3.3588 -0.8781 H 1 UNK 0.0278 22 H11 3.9754 -4.7169 -1.9423 H 1 UNK 0.0278 @BOND 1 10 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 7 3 1 9 3 1 1 10 1 2 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 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF05265 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7020 0.3280 1.7760 C.ar 1 UNK 0.1201 2 C1 0.7670 0.5450 3.1450 C.ar 1 UNK -0.0197 3 C2 1.3720 -0.3900 3.9620 C.ar 1 UNK -0.0554 4 C3 1.9220 -1.5350 3.4170 C.ar 1 UNK -0.0502 5 C4 1.8630 -1.7500 2.0520 C.ar 1 UNK -0.0554 6 C5 1.2540 -0.8210 1.2310 C.ar 1 UNK -0.0197 7 C6 0.0720 0.9550 -0.4290 C.3 1 UNK 0.0788 8 O 0.1020 1.2440 0.9700 O.3 1 UNK -0.4951 9 C7 2.5870 -2.5500 4.3100 C.3 1 UNK -0.0397 10 H 0.3640 1.4035 3.5520 H 1 UNK 0.0654 11 H1 1.4135 -0.2334 4.9812 H 1 UNK 0.0621 12 H2 2.2743 -2.6052 1.6465 H 1 UNK 0.0621 13 H3 1.2099 -0.9821 0.2126 H 1 UNK 0.0654 14 H4 -0.4242 1.7492 -0.9467 H 1 UNK 0.0660 15 H5 -0.4552 0.0384 -0.5926 H 1 UNK 0.0660 16 H6 1.0729 0.8610 -0.7953 H 1 UNK 0.0660 17 H7 2.9509 -3.3628 3.7169 H 1 UNK 0.0278 18 H8 1.8779 -2.9175 5.0221 H 1 UNK 0.0278 19 H9 3.4045 -2.0905 4.8252 H 1 UNK 0.0278 @BOND 1 7 8 1 2 8 1 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 9 1 10 2 10 1 11 3 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 18 9 18 1 19 9 19 1 @MOLECULE FDBF05266 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3140 -2.9920 2.5980 C.2 1 UNK 0.2161 2 O 0.3250 -4.2050 2.6830 O.2 1 UNK -0.2780 3 N 0.5540 -2.2380 3.6890 N.am 1 UNK -0.2368 4 N1 0.6760 -0.8470 3.5660 N.am 1 UNK -0.2306 5 C1 1.8310 -0.2760 3.7560 C.2 1 UNK 0.2604 6 O1 2.9380 -1.0340 3.9560 O.2 1 UNK -0.2687 7 C2 1.9350 1.1980 3.7530 C.ar 1 UNK 0.0411 8 C3 2.8240 1.8360 2.8880 C.ar 1 UNK -0.0383 9 C4 2.9110 3.2180 2.8860 C.ar 1 UNK -0.0581 10 C5 2.1250 3.9640 3.7530 C.ar 1 UNK -0.0615 11 C6 1.2480 3.3340 4.6160 C.ar 1 UNK -0.0610 12 C7 1.1480 1.9580 4.6220 C.ar 1 UNK -0.0493 13 C8 3.6760 1.0230 1.9470 C.3 1 UNK -0.0390 14 H 0.1209 -2.5400 1.6906 H 1 UNK 0.1266 15 H1 0.6436 -2.6640 4.5720 H 1 UNK 0.1725 16 H2 -0.1110 -0.3020 3.3361 H 1 UNK 0.1731 17 H3 3.5603 3.6932 2.2398 H 1 UNK 0.0620 18 H4 2.1956 4.9936 3.7534 H 1 UNK 0.0618 19 H5 0.6662 3.8948 5.2579 H 1 UNK 0.0618 20 H6 0.4926 1.4906 5.2677 H 1 UNK 0.0625 21 H7 4.2906 1.6784 1.3659 H 1 UNK 0.0278 22 H8 3.0454 0.4546 1.2958 H 1 UNK 0.0278 23 H9 4.2968 0.3590 2.5114 H 1 UNK 0.0278 @BOND 1 13 8 1 2 1 2 2 3 1 3 am 4 9 8 ar 5 9 10 ar 6 8 7 ar 7 4 3 1 8 4 5 am 9 7 5 1 10 7 12 ar 11 10 11 ar 12 5 6 2 13 11 12 ar 14 1 14 1 15 3 15 1 16 4 16 1 17 9 17 1 18 10 18 1 19 11 19 1 20 12 20 1 21 13 21 1 22 13 22 1 23 13 23 1 @MOLECULE FDBF05267 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.7710 3.8430 2.0400 O.3 1 UNK -0.4948 2 C 3.8140 5.2700 2.0960 C.3 1 UNK 0.0788 3 C1 1.9350 1.1980 3.7530 C.ar 1 UNK -0.0554 4 C2 2.8240 1.8360 2.8880 C.ar 1 UNK -0.0088 5 C3 2.9110 3.2180 2.8860 C.ar 1 UNK 0.1230 6 C4 2.1250 3.9640 3.7530 C.ar 1 UNK -0.0197 7 C5 1.2480 3.3340 4.6160 C.ar 1 UNK -0.0583 8 C6 1.1480 1.9580 4.6220 C.ar 1 UNK -0.0613 9 C7 3.6760 1.0230 1.9470 C.3 1 UNK -0.0362 10 H 4.5260 5.6336 1.3848 H 1 UNK 0.0660 11 H1 4.1016 5.5799 3.0789 H 1 UNK 0.0660 12 H2 2.8466 5.6653 1.8662 H 1 UNK 0.0660 13 H3 1.8589 0.1688 3.7511 H 1 UNK 0.0621 14 H4 2.1956 4.9936 3.7534 H 1 UNK 0.0654 15 H5 0.6662 3.8948 5.2579 H 1 UNK 0.0619 16 H6 0.4926 1.4906 5.2677 H 1 UNK 0.0618 17 H7 4.2906 1.6784 1.3659 H 1 UNK 0.0279 18 H8 3.0454 0.4546 1.2958 H 1 UNK 0.0279 19 H9 4.2968 0.3590 2.5114 H 1 UNK 0.0279 @BOND 1 9 4 1 2 1 2 1 3 1 5 1 4 5 4 ar 5 5 6 ar 6 4 3 ar 7 3 8 ar 8 6 7 ar 9 7 8 ar 10 2 10 1 11 2 11 1 12 2 12 1 13 3 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 FDBF05268 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0430 -4.1730 -0.8600 C.3 1 UNK -0.0468 2 C1 4.5910 -3.9150 -1.1700 C.2 1 UNK -0.0907 3 C2 3.6600 -4.3510 -0.3570 C.2 1 UNK -0.0839 4 C3 2.2080 -4.0930 -0.6670 C.3 1 UNK -0.0087 5 C4 1.4000 -3.2920 0.3550 C.3 1 UNK -0.0196 6 C5 1.1650 -4.7960 0.2040 C.3 1 UNK 0.0110 7 C6 1.6680 -5.6930 1.3060 C.2 1 UNK 0.0459 8 O 2.4560 -5.2690 2.1170 O.co2 1 UNK -0.5495 9 O1 1.2400 -6.9630 1.3850 O.co2 1 UNK -0.5495 10 C7 2.1270 -2.8130 1.6130 C.3 1 UNK -0.0587 11 C8 0.3190 -2.3500 -0.1800 C.3 1 UNK -0.0587 12 H 6.6530 -3.7469 -1.6289 H 1 UNK 0.0272 13 H1 6.2154 -5.2279 -0.8115 H 1 UNK 0.0272 14 H2 6.2916 -3.7274 0.0805 H 1 UNK 0.0272 15 H3 4.3297 -3.3951 -2.0223 H 1 UNK 0.0566 16 H4 3.9213 -4.8709 0.4953 H 1 UNK 0.0572 17 H5 2.3877 -4.0150 -1.7189 H 1 UNK 0.0355 18 H6 0.3125 -5.4141 0.0140 H 1 UNK 0.0372 19 H7 2.2215 -1.7475 1.5864 H 1 UNK 0.0235 20 H8 3.0999 -3.2565 1.6533 H 1 UNK 0.0235 21 H9 1.5680 -3.1000 2.4791 H 1 UNK 0.0235 22 H10 -0.1243 -2.7765 -1.0555 H 1 UNK 0.0235 23 H11 0.7585 -1.4061 -0.4264 H 1 UNK 0.0235 24 H12 -0.4331 -2.2088 0.5679 H 1 UNK 0.0235 @BOND 1 2 1 1 2 2 3 2 3 4 3 1 4 4 6 1 5 4 5 1 6 11 5 1 7 6 5 1 8 6 7 1 9 5 10 1 10 7 9 ar 11 7 8 ar 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 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 FDBF05269 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0430 -4.1730 -0.8600 C.3 1 UNK -0.0468 2 C1 4.5910 -3.9150 -1.1700 C.2 1 UNK -0.0907 3 C2 3.6600 -4.3510 -0.3570 C.2 1 UNK -0.0838 4 C3 2.2080 -4.0930 -0.6670 C.3 1 UNK -0.0036 5 C4 1.4000 -3.2920 0.3550 C.3 1 UNK -0.0144 6 C5 1.1650 -4.7960 0.2040 C.3 1 UNK 0.0688 7 C6 1.6680 -5.6930 1.3060 C.2 1 UNK 0.3111 8 O 2.4560 -5.2690 2.1170 O.2 1 UNK -0.2505 9 O1 1.2400 -6.9630 1.3850 O.3 1 UNK -0.4677 10 C7 2.1270 -2.8130 1.6130 C.3 1 UNK -0.0585 11 C8 0.3190 -2.3500 -0.1800 C.3 1 UNK -0.0585 12 C9 1.7660 -7.7690 2.4720 C.3 1 UNK 0.0817 13 H 6.6530 -3.7469 -1.6289 H 1 UNK 0.0272 14 H1 6.2154 -5.2279 -0.8115 H 1 UNK 0.0272 15 H2 6.2916 -3.7274 0.0805 H 1 UNK 0.0272 16 H3 4.3297 -3.3951 -2.0223 H 1 UNK 0.0566 17 H4 3.9213 -4.8709 0.4953 H 1 UNK 0.0572 18 H5 2.3877 -4.0150 -1.7189 H 1 UNK 0.0356 19 H6 0.3125 -5.4141 0.0140 H 1 UNK 0.0425 20 H7 2.2215 -1.7475 1.5864 H 1 UNK 0.0235 21 H8 3.0999 -3.2565 1.6533 H 1 UNK 0.0235 22 H9 1.5680 -3.1000 2.4791 H 1 UNK 0.0235 23 H10 -0.1243 -2.7765 -1.0555 H 1 UNK 0.0235 24 H11 0.7585 -1.4061 -0.4264 H 1 UNK 0.0235 25 H12 -0.4331 -2.2088 0.5679 H 1 UNK 0.0235 26 H13 1.3482 -8.7528 2.4211 H 1 UNK 0.0661 27 H14 1.5064 -7.3192 3.4075 H 1 UNK 0.0661 28 H15 2.8310 -7.8290 2.3885 H 1 UNK 0.0661 @BOND 1 2 1 1 2 2 3 2 3 4 3 1 4 4 6 1 5 4 5 1 6 11 5 1 7 6 5 1 8 6 7 1 9 5 10 1 10 7 9 1 11 7 8 2 12 9 12 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 6 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 FDBF05270 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1020 -2.7790 0.0820 N.am 1 UNK 0.0565 2 N1 -1.2300 -2.7190 -0.3550 N.2 1 UNK 0.0382 3 C -1.3720 -3.5840 -1.3130 C.2 1 UNK 0.2561 4 O -0.1990 -4.2150 -1.5180 O.3 1 UNK -0.3533 5 C1 0.7150 -3.7240 -0.6620 C.2 1 UNK 0.6314 6 O1 1.8790 -4.0690 -0.5740 O.2 1 UNK -0.1752 7 C2 0.6260 -0.6190 1.0420 C.ar 1 UNK 0.0121 8 C3 0.6830 -2.0100 1.0990 C.ar 1 UNK 0.2402 9 C4 1.3260 -2.6310 2.1600 C.ar 1 UNK 0.0121 10 C5 1.8980 -1.8700 3.1620 C.ar 1 UNK -0.0555 11 C6 1.8360 -0.4900 3.1070 C.ar 1 UNK -0.0613 12 C7 1.2020 0.1370 2.0510 C.ar 1 UNK -0.0555 13 H -2.2448 -3.7603 -1.8347 H 1 UNK 0.1318 14 H1 0.1560 -0.1526 0.2504 H 1 UNK 0.0684 15 H2 1.3772 -3.6609 2.2011 H 1 UNK 0.0684 16 H3 2.3724 -2.3330 3.9530 H 1 UNK 0.0620 17 H4 2.2648 0.0741 3.8573 H 1 UNK 0.0618 18 H5 1.1575 1.1674 2.0137 H 1 UNK 0.0620 @BOND 1 4 3 1 2 4 5 1 3 3 2 2 4 5 6 2 5 5 1 am 6 2 1 1 7 1 8 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 12 11 ar 12 9 10 ar 13 11 10 ar 14 3 13 1 15 7 14 1 16 9 15 1 17 10 16 1 18 11 17 1 19 12 18 1 @MOLECULE FDBF05271 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1020 -2.7790 0.0820 N.am 1 UNK -0.0065 2 N1 -1.2300 -2.7190 -0.3550 N.2 1 UNK 0.0599 3 C -1.3720 -3.5840 -1.3130 C.2 1 UNK 0.2443 4 O -0.1990 -4.2150 -1.5180 O.3 1 UNK -0.3561 5 C1 0.7150 -3.7240 -0.6620 C.2 1 UNK 0.6213 6 O1 1.8790 -4.0690 -0.5740 O.2 1 UNK -0.1757 7 H 0.5109 -2.2362 0.7943 H 1 UNK 0.4839 8 H1 -2.2448 -3.7603 -1.8347 H 1 UNK 0.1288 @BOND 1 1 2 1 2 1 5 am 3 2 3 2 4 3 4 1 5 4 5 1 6 5 6 2 7 1 7 1 8 3 8 1 @MOLECULE FDBF05272 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0780 -0.6680 -1.1660 O.2 1 UNK -0.2929 2 C -0.1150 1.5010 0.0230 C.3 1 UNK -0.0019 3 C1 -0.0190 -0.0030 0.0050 C.2 1 UNK 0.1549 4 C2 0.1240 -0.6810 1.1580 C.2 1 UNK 0.0020 5 C3 0.3390 0.0190 2.3690 C.2 1 UNK 0.0197 6 O1 0.5040 1.2240 2.3540 O.3 1 UNK -0.8008 7 O2 0.3600 -0.6510 3.5410 O.2 1 UNK -0.5153 8 C4 0.5820 0.1190 4.7240 C.3 1 UNK 0.0765 9 H -0.2245 1.8634 -0.9778 H 1 UNK 0.0309 10 H1 0.7743 1.9100 0.4552 H 1 UNK 0.0309 11 H2 -0.9630 1.7973 0.6044 H 1 UNK 0.0309 12 H3 0.0769 -1.7119 1.1595 H 1 UNK 0.0672 13 H4 0.5752 -0.5273 5.5767 H 1 UNK 0.0659 14 H5 -0.1929 0.8500 4.8244 H 1 UNK 0.0659 15 H6 1.5299 0.6109 4.6568 H 1 UNK 0.0659 @BOND 1 1 3 2 2 3 2 1 3 3 4 0 4 4 5 2 5 6 5 0 6 5 7 1 7 7 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 4 12 1 12 8 13 1 13 8 14 1 14 8 15 1 @MOLECULE FDBF05273 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.3140 -0.7880 -0.8940 P.3 1 UNK 0.2966 2 O 2.9730 0.4540 -0.4290 O.3 1 UNK -0.3343 3 F 2.4400 -1.9610 0.2880 F 1 UNK -0.1745 4 N 0.6900 -0.4780 -1.2070 N.3 1 UNK -0.2607 5 H 2.8998 1.1354 -1.1155 H 1 UNK 0.2184 6 H1 0.6136 0.2385 -1.9290 H 1 UNK 0.1272 7 H2 0.2357 -0.1511 -0.3542 H 1 UNK 0.1272 @BOND 1 4 1 1 2 1 2 1 3 1 3 1 4 2 5 1 5 4 6 1 6 4 7 1 @MOLECULE FDBF05274 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.3140 -0.7880 -0.8940 P.3 1 UNK 0.2966 2 O 2.9730 0.4540 -0.4290 O.3 1 UNK -0.3343 3 F 2.4400 -1.9610 0.2880 F 1 UNK -0.1745 4 N 3.0630 -1.3270 -2.3010 N.3 1 UNK -0.2607 5 H 2.8998 1.1354 -1.1155 H 1 UNK 0.2184 6 H1 2.9861 -0.6106 -3.0230 H 1 UNK 0.1272 7 H2 2.6094 -2.1826 -2.6213 H 1 UNK 0.1272 @BOND 1 4 1 1 2 1 2 1 3 1 3 1 4 2 5 1 5 4 6 1 6 4 7 1 @MOLECULE FDBF05275 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.3140 -0.7880 -0.8940 P.3 1 UNK 0.2996 2 O 2.9730 0.4540 -0.4290 O.3 1 UNK -0.3341 3 F 2.4400 -1.9610 0.2880 F 1 UNK -0.1742 4 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0495 5 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0096 6 C2 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0495 7 N 0.6900 -0.4780 -1.2070 N.3 1 UNK -0.2442 8 H 2.8998 1.1354 -1.1155 H 1 UNK 0.2184 9 H1 0.9848 1.8965 0.0023 H 1 UNK 0.0245 10 H2 -0.5199 1.8712 0.8902 H 1 UNK 0.0245 11 H3 -0.5366 1.8801 -0.8570 H 1 UNK 0.0245 12 H4 0.5195 -0.3581 0.8690 H 1 UNK 0.0459 13 H5 -1.9506 -0.1800 -0.8540 H 1 UNK 0.0245 14 H6 -1.9340 -0.1888 0.8932 H 1 UNK 0.0245 15 H7 -1.4181 -1.6039 0.0075 H 1 UNK 0.0245 16 H8 0.2430 -1.3358 -1.5306 H 1 UNK 0.1313 @BOND 1 7 1 1 2 7 5 1 3 1 2 1 4 1 3 1 5 5 4 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 @MOLECULE FDBF05276 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4860 -1.6080 -2.0660 C.3 1 UNK 0.0096 2 C1 4.6670 -3.0960 -1.7580 C.3 1 UNK -0.0495 3 C2 5.2910 -1.2440 -3.3150 C.3 1 UNK -0.0495 4 P 2.3140 -0.7880 -0.8940 P.3 1 UNK 0.2996 5 O 2.9730 0.4540 -0.4290 O.3 1 UNK -0.3341 6 F 2.4400 -1.9610 0.2880 F 1 UNK -0.1742 7 N 3.0630 -1.3270 -2.3010 N.3 1 UNK -0.2442 8 H 4.8325 -1.0270 -1.2370 H 1 UNK 0.0459 9 H1 4.3204 -3.6766 -2.5872 H 1 UNK 0.0245 10 H2 4.1041 -3.3504 -0.8843 H 1 UNK 0.0245 11 H3 5.7031 -3.3014 -1.5871 H 1 UNK 0.0245 12 H4 4.9448 -1.8248 -4.1443 H 1 UNK 0.0245 13 H5 6.3271 -1.4490 -3.1438 H 1 UNK 0.0245 14 H6 5.1641 -0.2036 -3.5305 H 1 UNK 0.0245 15 H7 2.8998 1.1354 -1.1155 H 1 UNK 0.2184 16 H8 2.6025 -2.1801 -2.6181 H 1 UNK 0.1313 @BOND 1 3 1 1 2 7 1 1 3 7 4 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 5 15 1 15 7 16 1 @MOLECULE FDBF05277 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 P 2.3140 -0.7880 -0.8940 P.3 1 UNK 0.3771 2 O 2.9730 0.4540 -0.4290 O.2 1 UNK -0.2499 3 F 2.4400 -1.9610 0.2880 F 1 UNK -0.1533 4 N 3.0630 -1.3270 -2.3010 N.3 1 UNK -0.2433 5 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0495 6 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0113 7 C2 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0495 8 N1 0.6900 -0.4780 -1.2070 N.3 1 UNK -0.2270 9 H 2.9861 -0.6106 -3.0230 H 1 UNK 0.1291 10 H1 2.6094 -2.1826 -2.6213 H 1 UNK 0.1291 11 H2 0.9848 1.8965 0.0023 H 1 UNK 0.0245 12 H3 -0.5199 1.8712 0.8902 H 1 UNK 0.0245 13 H4 -0.5366 1.8801 -0.8570 H 1 UNK 0.0245 14 H5 0.5195 -0.3581 0.8690 H 1 UNK 0.0460 15 H6 -1.9506 -0.1800 -0.8540 H 1 UNK 0.0245 16 H7 -1.9340 -0.1888 0.8932 H 1 UNK 0.0245 17 H8 -1.4181 -1.6039 0.0075 H 1 UNK 0.0245 18 H9 0.2430 -1.3358 -1.5306 H 1 UNK 0.1331 @BOND 1 4 1 1 2 8 1 1 3 8 6 1 4 1 2 2 5 1 3 1 6 6 5 1 7 6 7 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 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 @MOLECULE FDBF05278 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4860 -1.6080 -2.0660 C.3 1 UNK 0.0113 2 C1 4.6670 -3.0960 -1.7580 C.3 1 UNK -0.0495 3 C2 5.2910 -1.2440 -3.3150 C.3 1 UNK -0.0495 4 P 2.3140 -0.7880 -0.8940 P.3 1 UNK 0.3771 5 O 2.9730 0.4540 -0.4290 O.2 1 UNK -0.2499 6 F 2.4400 -1.9610 0.2880 F 1 UNK -0.1533 7 N 3.0630 -1.3270 -2.3010 N.3 1 UNK -0.2270 8 N1 0.6900 -0.4780 -1.2070 N.3 1 UNK -0.2433 9 H 4.8325 -1.0270 -1.2370 H 1 UNK 0.0460 10 H1 4.3204 -3.6766 -2.5872 H 1 UNK 0.0245 11 H2 4.1041 -3.3504 -0.8843 H 1 UNK 0.0245 12 H3 5.7031 -3.3014 -1.5871 H 1 UNK 0.0245 13 H4 4.9448 -1.8248 -4.1443 H 1 UNK 0.0245 14 H5 6.3271 -1.4490 -3.1438 H 1 UNK 0.0245 15 H6 5.1641 -0.2036 -3.5305 H 1 UNK 0.0245 16 H7 2.6025 -2.1801 -2.6181 H 1 UNK 0.1331 17 H8 0.6136 0.2385 -1.9290 H 1 UNK 0.1291 18 H9 0.2357 -0.1511 -0.3542 H 1 UNK 0.1291 @BOND 1 3 1 1 2 7 1 1 3 7 4 1 4 1 2 1 5 8 4 1 6 4 5 2 7 4 6 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 8 17 1 17 8 18 1 @MOLECULE FDBF05279 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4680 -3.4130 -3.7280 C.2 1 UNK 0.2126 2 O -0.3160 -3.7910 -2.8830 O.2 1 UNK -0.2759 3 N 1.2510 -4.3030 -4.3680 N.am 1 UNK -0.2973 4 C1 1.1730 -5.7400 -4.0590 C.3 1 UNK 0.0382 5 C2 1.0140 -6.5060 -5.3820 C.3 1 UNK 0.0635 6 O1 2.0490 -6.1070 -6.2840 O.3 1 UNK -0.3767 7 C3 2.0070 -4.7240 -6.6460 C.3 1 UNK 0.0635 8 C4 2.2140 -3.8670 -5.3920 C.3 1 UNK 0.0382 9 C5 0.5660 -1.9460 -4.0620 C.3 1 UNK 0.0124 10 H 2.0683 -6.0535 -3.5640 H 1 UNK 0.0487 11 H1 0.3409 -5.9357 -3.4155 H 1 UNK 0.0487 12 H2 1.0859 -7.5575 -5.1975 H 1 UNK 0.0575 13 H3 0.0588 -6.2868 -5.8115 H 1 UNK 0.0575 14 H4 1.0563 -4.4970 -7.0814 H 1 UNK 0.0575 15 H5 2.7803 -4.5149 -7.3554 H 1 UNK 0.0575 16 H6 2.0495 -2.8363 -5.6274 H 1 UNK 0.0487 17 H7 3.2140 -3.9815 -5.0291 H 1 UNK 0.0487 18 H8 1.3040 -1.8021 -4.8233 H 1 UNK 0.0323 19 H9 0.8457 -1.3987 -3.1861 H 1 UNK 0.0323 20 H10 -0.3821 -1.5961 -4.4136 H 1 UNK 0.0323 @BOND 1 7 6 1 2 7 8 1 3 6 5 1 4 8 3 1 5 5 4 1 6 3 4 1 7 3 1 am 8 9 1 1 9 1 2 2 10 4 10 1 11 4 11 1 12 5 12 1 13 5 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 FDBF05280 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4680 -3.4130 -3.7280 C.2 1 UNK 0.2026 2 O -0.3160 -3.7910 -2.8830 O.2 1 UNK -0.2793 3 N 1.2510 -4.3030 -4.3680 N.am 1 UNK -0.2997 4 C1 1.1730 -5.7400 -4.0590 C.3 1 UNK 0.0379 5 C2 1.0140 -6.5060 -5.3820 C.3 1 UNK 0.0635 6 O1 2.0490 -6.1070 -6.2840 O.3 1 UNK -0.3767 7 C3 2.0070 -4.7240 -6.6460 C.3 1 UNK 0.0635 8 C4 2.2140 -3.8670 -5.3920 C.3 1 UNK 0.0379 9 H 0.5352 -2.4089 -3.9567 H 1 UNK 0.1253 10 H1 0.3308 -5.9297 -3.4268 H 1 UNK 0.0487 11 H2 2.0594 -6.0582 -3.5511 H 1 UNK 0.0487 12 H3 0.0596 -6.2837 -5.8117 H 1 UNK 0.0575 13 H4 1.0830 -7.5579 -5.1987 H 1 UNK 0.0575 14 H5 1.0563 -4.4970 -7.0814 H 1 UNK 0.0575 15 H6 2.7803 -4.5149 -7.3554 H 1 UNK 0.0575 16 H7 3.2119 -3.9948 -5.0275 H 1 UNK 0.0487 17 H8 2.0621 -2.8334 -5.6235 H 1 UNK 0.0487 @BOND 1 1 2 2 2 1 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 1 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 14 7 14 1 15 7 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF05281 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4340 -0.5910 0.0090 C.2 1 UNK -0.0856 2 C1 -1.9090 -1.2640 -1.0100 C.2 1 UNK -0.0908 3 C2 -1.0770 -1.4340 -2.2550 C.3 1 UNK -0.0468 4 C3 0.0090 1.4260 -0.0340 C.3 1 UNK -0.0592 5 C4 -0.0080 -0.1040 -0.0090 C.3 1 UNK -0.0286 6 C5 0.7160 -0.6010 1.2440 C.3 1 UNK -0.0592 7 H -2.0363 -0.3945 0.8237 H 1 UNK 0.0571 8 H1 -2.8531 -1.6777 -0.9600 H 1 UNK 0.0566 9 H2 -0.1360 -0.9416 -2.1251 H 1 UNK 0.0272 10 H3 -1.5918 -1.0052 -3.0893 H 1 UNK 0.0272 11 H4 -0.9125 -2.4759 -2.4346 H 1 UNK 0.0272 12 H5 -0.4972 1.7740 -0.9101 H 1 UNK 0.0235 13 H6 1.0217 1.7713 -0.0463 H 1 UNK 0.0235 14 H7 -0.4856 1.8025 0.8369 H 1 UNK 0.0235 15 H8 0.4862 -0.4803 -0.8802 H 1 UNK 0.0338 16 H9 0.2213 -0.2243 2.1148 H 1 UNK 0.0235 17 H10 1.7286 -0.2555 1.2315 H 1 UNK 0.0235 18 H11 0.7044 -1.6708 1.2619 H 1 UNK 0.0235 @BOND 1 3 2 1 2 2 1 2 3 4 5 1 4 5 1 1 5 5 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 4 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF05282 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9090 -3.4970 0.2670 C.3 1 UNK 0.0462 2 Br -2.2690 -3.8100 2.1740 Br 1 UNK -0.0878 3 C1 -1.3720 -4.7800 -0.3680 C.3 1 UNK 0.1816 4 Br1 -2.7050 -6.2130 -0.1800 Br 1 UNK -0.0488 5 Cl -1.0420 -4.4930 -2.1170 Cl 1 UNK -0.0875 6 Cl1 0.1550 -5.2670 0.4590 Cl 1 UNK -0.0875 7 H -2.8147 -3.2080 -0.2241 H 1 UNK 0.0420 8 H1 -1.1831 -2.7176 0.1645 H 1 UNK 0.0420 @BOND 1 5 3 1 2 3 4 1 3 3 1 1 4 3 6 1 5 1 2 1 6 1 7 1 7 1 8 1 @MOLECULE FDBF05283 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3720 -4.7800 -0.3680 C.3 1 UNK 0.1619 2 Br -2.7050 -6.2130 -0.1800 Br 1 UNK -0.0533 3 Cl -1.0420 -4.4930 -2.1170 Cl 1 UNK -0.0921 4 Cl1 0.1550 -5.2670 0.4590 Cl 1 UNK -0.0921 5 H -1.7480 -3.8824 0.0767 H 1 UNK 0.0756 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF05284 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4650 0.0100 C.3 1 UNK -0.0431 2 N 0.0020 -0.0040 0.0020 N.4 1 UNK 0.2331 3 C1 0.7140 -0.5330 1.1940 C.3 1 UNK -0.0320 4 C2 0.2040 -1.9830 1.3390 C.3 1 UNK -0.0077 5 C3 -1.1680 -1.9980 0.6350 C.3 1 UNK -0.0077 6 C4 -1.3720 -0.5560 0.1230 C.3 1 UNK -0.0320 7 H 0.9818 1.8358 -0.0782 H 1 UNK 0.0777 8 H1 -0.4471 1.8109 0.9271 H 1 UNK 0.0777 9 H2 -0.6033 1.8182 -0.8131 H 1 UNK 0.0777 10 H3 0.4537 -0.2718 -0.8725 H 1 UNK 0.2030 11 H4 0.4728 0.0413 2.0640 H 1 UNK 0.0814 12 H5 1.7775 -0.4853 1.0863 H 1 UNK 0.0814 13 H6 0.0993 -2.2430 2.3716 H 1 UNK 0.0319 14 H7 0.8822 -2.6914 0.9111 H 1 UNK 0.0319 15 H8 -1.9414 -2.2649 1.3246 H 1 UNK 0.0319 16 H9 -1.2039 -2.7145 -0.1589 H 1 UNK 0.0319 17 H10 -1.8632 -0.5585 -0.8276 H 1 UNK 0.0814 18 H11 -1.9865 0.0246 0.7789 H 1 UNK 0.0814 @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 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 FDBF05285 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0590 -0.6880 -2.4220 C.2 1 UNK 0.0123 2 C1 -1.3660 -0.9310 -2.3590 C.2 1 UNK 0.1035 3 N -2.1500 -1.0970 -3.6040 N.pl3 1 UNK 0.0503 4 O -1.6160 -0.9320 -4.6860 O.2 1 UNK -0.1267 5 O1 -3.3290 -1.3990 -3.5460 O.2 1 UNK -0.1267 6 N1 0.5570 -0.5190 -3.6560 N.pl3 1 UNK -0.3514 7 C2 1.2810 0.7200 -3.9500 C.3 1 UNK -0.0029 8 H 0.4968 -0.6251 -1.5547 H 1 UNK 0.0795 9 H1 -1.8333 -1.0038 -1.4418 H 1 UNK 0.0893 10 H2 0.5068 -1.2321 -4.3329 H 1 UNK 0.1453 11 H3 1.2288 1.3729 -3.1039 H 1 UNK 0.0425 12 H4 0.8382 1.1992 -4.7981 H 1 UNK 0.0425 13 H5 2.3048 0.4930 -4.1627 H 1 UNK 0.0425 @BOND 1 4 3 2 2 7 6 1 3 6 1 1 4 3 5 2 5 3 2 1 6 1 2 2 7 1 8 1 8 2 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 7 13 1 @MOLECULE FDBF05286 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0590 -0.6880 -2.4220 C.2 1 UNK 0.0126 2 C1 -1.3660 -0.9310 -2.3590 C.2 1 UNK 0.1035 3 N -2.1500 -1.0970 -3.6040 N.pl3 1 UNK 0.0503 4 O -1.6160 -0.9320 -4.6860 O.2 1 UNK -0.1267 5 O1 -3.3290 -1.3990 -3.5460 O.2 1 UNK -0.1267 6 C2 0.3130 1.4530 0.0130 C.3 1 UNK -0.0496 7 C3 0.0860 -0.0590 -0.0360 C.3 1 UNK 0.0058 8 N1 0.6890 -0.6040 -1.2550 N.pl3 1 UNK -0.3486 9 H 0.3987 -0.5620 -3.3383 H 1 UNK 0.0795 10 H1 -1.8333 -1.0038 -1.4418 H 1 UNK 0.0893 11 H2 -0.1274 1.8511 0.9032 H 1 UNK 0.0245 12 H3 -0.1384 1.9094 -0.8431 H 1 UNK 0.0245 13 H4 1.3635 1.6561 0.0131 H 1 UNK 0.0245 14 H5 0.5374 -0.5154 0.8201 H 1 UNK 0.0458 15 H6 -0.9645 -0.2622 -0.0361 H 1 UNK 0.0458 16 H7 1.6245 -0.9107 -1.2468 H 1 UNK 0.1456 @BOND 1 4 3 2 2 3 5 2 3 3 2 1 4 1 2 2 5 1 8 1 6 8 7 1 7 7 6 1 8 1 9 1 9 2 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 @MOLECULE FDBF05287 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0590 -0.6880 -2.4220 C.2 1 UNK 0.0123 2 C1 -1.3660 -0.9310 -2.3590 C.2 1 UNK 0.1035 3 N -2.1500 -1.0970 -3.6040 N.pl3 1 UNK 0.0503 4 O -1.6160 -0.9320 -4.6860 O.2 1 UNK -0.1267 5 O1 -3.3290 -1.3990 -3.5460 O.2 1 UNK -0.1267 6 C2 2.0810 -1.0600 -1.2430 C.3 1 UNK -0.0029 7 N1 0.6890 -0.6040 -1.2550 N.pl3 1 UNK -0.3514 8 H 0.3987 -0.5620 -3.3383 H 1 UNK 0.0795 9 H1 -1.8333 -1.0038 -1.4418 H 1 UNK 0.0893 10 H2 2.4940 -0.9193 -0.2660 H 1 UNK 0.0425 11 H3 2.6473 -0.4958 -1.9542 H 1 UNK 0.0425 12 H4 2.1185 -2.0980 -1.5000 H 1 UNK 0.0425 13 H5 0.2838 -0.2380 -0.4358 H 1 UNK 0.1453 @BOND 1 4 3 2 2 3 5 2 3 3 2 1 4 1 2 2 5 1 7 1 6 7 6 1 7 1 8 1 8 2 9 1 9 6 10 1 10 6 11 1 11 6 12 1 12 7 13 1 @MOLECULE FDBF05288 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0810 -1.0600 -1.2430 C.3 1 UNK -0.0063 2 C1 2.1400 -2.4820 -0.7470 C.ar 1 UNK 0.0152 3 C2 1.9440 -3.5350 -1.6190 C.ar 1 UNK 0.0374 4 N 1.9980 -4.7830 -1.1940 N.ar 1 UNK -0.2431 5 C3 2.2290 -5.0750 0.0720 C.ar 1 UNK 0.1292 6 C4 2.4300 -4.0720 1.0040 C.ar 1 UNK -0.0244 7 C5 2.3850 -2.7490 0.5920 C.ar 1 UNK -0.0492 8 Cl 2.2820 -6.7360 0.5740 Cl 1 UNK -0.0620 9 C6 0.3130 1.4530 0.0130 C.3 1 UNK -0.0245 10 C7 0.0860 -0.0590 -0.0360 C.3 1 UNK -0.0363 11 N1 0.6890 -0.6040 -1.2550 N.4 1 UNK 0.2301 12 H 2.6563 -0.4322 -0.5951 H 1 UNK 0.0867 13 H1 2.4806 -1.0114 -2.2344 H 1 UNK 0.0867 14 H2 1.7530 -3.3434 -2.6149 H 1 UNK 0.0835 15 H3 2.6110 -4.3058 1.9927 H 1 UNK 0.0648 16 H4 2.5304 -1.9809 1.2657 H 1 UNK 0.0623 17 H5 -0.1274 1.8511 0.9032 H 1 UNK 0.0281 18 H6 -0.1384 1.9094 -0.8431 H 1 UNK 0.0281 19 H7 1.3635 1.6561 0.0131 H 1 UNK 0.0281 20 H8 0.5374 -0.5154 0.8201 H 1 UNK 0.0811 21 H9 -0.9645 -0.2622 -0.0361 H 1 UNK 0.0811 22 H10 0.1197 -1.4034 -1.5331 H 1 UNK 0.2017 23 H11 0.7105 0.1981 -1.8847 H 1 UNK 0.2017 @BOND 1 3 4 ar 2 3 2 ar 3 11 1 1 4 11 10 1 5 1 2 1 6 4 5 ar 7 2 7 ar 8 10 9 1 9 5 8 1 10 5 6 ar 11 7 6 ar 12 1 12 1 13 1 13 1 14 3 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 FDBF05289 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0590 -0.6880 -2.4220 C.2 1 UNK -0.0757 2 C1 -1.3660 -0.9310 -2.3590 C.2 1 UNK 0.0830 3 N -2.1500 -1.0970 -3.6040 N.pl3 1 UNK 0.0486 4 O -1.6160 -0.9320 -4.6860 O.2 1 UNK -0.1267 5 O1 -3.3290 -1.3990 -3.5460 O.2 1 UNK -0.1267 6 H 0.4868 -0.5724 -1.5538 H 1 UNK 0.0551 7 H1 0.4087 -0.6152 -3.3391 H 1 UNK 0.0551 8 H2 -1.8333 -1.0038 -1.4418 H 1 UNK 0.0874 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 3 5 2 5 1 6 1 6 1 7 1 7 2 8 1 @MOLECULE FDBF05290 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0524 2 C1 -2.1490 -0.0400 1.2720 C.3 1 UNK 0.0320 3 C2 -3.5300 -0.5500 1.2820 C.1 1 UNK 0.0622 4 N -4.5960 -0.9430 1.2900 N.1 1 UNK -0.1966 5 H -0.4292 -0.1637 0.0051 H 1 UNK 0.0239 6 H1 -1.9507 -0.1798 -0.8539 H 1 UNK 0.0239 7 H2 -1.4185 -1.6039 0.0075 H 1 UNK 0.0239 8 H3 -2.1637 1.0299 1.2776 H 1 UNK 0.0415 9 H4 -1.6314 -0.3937 2.1391 H 1 UNK 0.0415 @BOND 1 1 2 1 2 2 3 1 3 3 4 3 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 @MOLECULE FDBF05291 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0552 2 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0552 3 C2 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0031 4 C3 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0552 5 C4 0.7070 -0.4900 -1.2380 C.2 1 UNK 0.0016 6 N 1.1740 0.3520 -2.0800 N.2 1 UNK -0.3111 7 H -1.9507 -0.1797 -0.8538 H 1 UNK 0.0238 8 H1 -1.9339 -0.1891 0.8934 H 1 UNK 0.0238 9 H2 -1.4181 -1.6039 0.0071 H 1 UNK 0.0238 10 H3 -0.5364 1.8801 -0.8570 H 1 UNK 0.0238 11 H4 0.9848 1.8965 0.0025 H 1 UNK 0.0238 12 H5 -0.5200 1.8712 0.8902 H 1 UNK 0.0238 13 H6 1.7458 -0.1405 1.2347 H 1 UNK 0.0238 14 H7 0.7567 -1.5809 1.2360 H 1 UNK 0.0238 15 H8 0.2409 -0.1661 2.1223 H 1 UNK 0.0238 16 H9 0.8130 -1.5024 -1.4079 H 1 UNK 0.0781 17 H10 1.0729 1.3178 -1.9180 H 1 UNK 0.1856 @BOND 1 6 5 2 2 5 3 1 3 3 2 1 4 3 1 1 5 3 4 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 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 6 17 1 @MOLECULE FDBF05292 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0379 2 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0626 3 C2 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0458 4 C3 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0626 5 C4 -2.1490 -0.0400 1.2720 C.3 1 UNK 0.0350 6 C5 -3.5300 -0.5500 1.2820 C.1 1 UNK 0.0625 7 N -4.5960 -0.9430 1.2900 N.1 1 UNK -0.1966 8 H -1.4182 -1.6039 0.0076 H 1 UNK 0.0277 9 H1 -1.9507 -0.1803 -0.8540 H 1 UNK 0.0277 10 H2 -0.5364 1.8801 -0.8570 H 1 UNK 0.0232 11 H3 0.9848 1.8965 0.0025 H 1 UNK 0.0232 12 H4 -0.5200 1.8712 0.8902 H 1 UNK 0.0232 13 H5 0.5031 -0.3488 -0.8783 H 1 UNK 0.0296 14 H6 0.2408 -0.1662 2.1223 H 1 UNK 0.0232 15 H7 1.7457 -0.1404 1.2347 H 1 UNK 0.0232 16 H8 0.7568 -1.5809 1.2359 H 1 UNK 0.0232 17 H9 -2.1637 1.0299 1.2776 H 1 UNK 0.0418 18 H10 -1.6314 -0.3937 2.1391 H 1 UNK 0.0418 @BOND 1 3 2 1 2 3 1 1 3 3 4 1 4 1 5 1 5 5 6 1 6 6 7 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 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 @MOLECULE FDBF05293 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0551 2 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0551 3 C2 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0007 4 C3 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0551 5 C4 0.7070 -0.4900 -1.2380 C.2 1 UNK 0.0501 6 N 1.1740 0.3520 -2.0800 N.2 1 UNK -0.0850 7 O 1.8370 -0.1040 -3.2450 O.3 1 UNK -0.2994 8 C5 2.2810 0.8860 -4.0490 C.2 1 UNK 0.4257 9 N1 2.0820 2.1270 -3.7200 N.am 1 UNK -0.2824 10 O1 2.9310 0.5870 -5.1940 O.2 1 UNK -0.2241 11 C6 2.5630 3.2010 -4.5920 C.3 1 UNK 0.0033 12 H -1.9507 -0.1797 -0.8538 H 1 UNK 0.0238 13 H1 -1.9339 -0.1891 0.8934 H 1 UNK 0.0238 14 H2 -1.4181 -1.6039 0.0071 H 1 UNK 0.0238 15 H3 -0.5364 1.8801 -0.8570 H 1 UNK 0.0238 16 H4 0.9848 1.8965 0.0025 H 1 UNK 0.0238 17 H5 -0.5200 1.8712 0.8902 H 1 UNK 0.0238 18 H6 1.7458 -0.1405 1.2347 H 1 UNK 0.0238 19 H7 0.7567 -1.5809 1.2360 H 1 UNK 0.0238 20 H8 0.2409 -0.1661 2.1223 H 1 UNK 0.0238 21 H9 0.8130 -1.5024 -1.4079 H 1 UNK 0.0821 22 H10 1.6082 2.3453 -2.8851 H 1 UNK 0.1517 23 H11 3.0494 2.7767 -5.4454 H 1 UNK 0.0427 24 H12 3.2562 3.8136 -4.0543 H 1 UNK 0.0427 25 H13 1.7348 3.7974 -4.9134 H 1 UNK 0.0427 @BOND 1 10 8 2 2 11 9 1 3 8 9 am 4 8 7 1 5 7 6 1 6 6 5 2 7 5 3 1 8 3 2 1 9 3 1 1 10 3 4 1 11 1 12 1 12 1 13 1 13 1 14 1 14 2 15 1 15 2 16 1 16 2 17 1 17 4 18 1 18 4 19 1 19 4 20 1 20 5 21 1 21 9 22 1 22 11 23 1 23 11 24 1 24 11 25 1 @MOLECULE FDBF05294 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6960 2.0490 -0.0230 C.3 1 UNK -0.0335 2 N 4.6580 1.3180 0.8230 N.4 1 UNK 0.2270 3 C1 5.7820 0.8670 -0.0300 C.3 1 UNK -0.0335 4 C2 5.7860 1.8470 -1.2300 C.3 1 UNK -0.0078 5 C3 4.2680 2.0720 -1.4560 C.3 1 UNK -0.0078 6 H 3.5760 3.0487 0.3392 H 1 UNK 0.0814 7 H1 2.7383 1.5721 -0.0056 H 1 UNK 0.0814 8 H2 4.2006 0.5102 1.2457 H 1 UNK 0.2013 9 H3 5.0036 1.9254 1.5660 H 1 UNK 0.2013 10 H4 5.6226 -0.1370 -0.3638 H 1 UNK 0.0814 11 H5 6.7139 0.8684 0.4958 H 1 UNK 0.0814 12 H6 6.2478 1.4089 -2.0900 H 1 UNK 0.0319 13 H7 6.3375 2.7470 -1.0545 H 1 UNK 0.0319 14 H8 4.0851 3.0147 -1.9279 H 1 UNK 0.0319 15 H9 3.8246 1.3403 -2.0986 H 1 UNK 0.0319 @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 FDBF05295 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 13.5810 -4.1120 0.9970 C.3 1 UNK 0.1868 2 F 14.0010 -4.2430 -0.3310 F 1 UNK -0.2186 3 O 14.5620 -3.3830 1.7370 O.3 1 UNK -0.3655 4 H 13.4569 -5.0829 1.4293 H 1 UNK 0.0924 5 H1 12.6492 -3.5869 1.0263 H 1 UNK 0.0924 6 H2 15.4067 -3.8591 1.7105 H 1 UNK 0.2125 @BOND 1 2 1 1 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 @MOLECULE FDBF05296 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.2490 -3.3600 1.0380 C.3 1 UNK 0.2937 2 F 12.4120 -2.0910 0.4720 F 1 UNK -0.2034 3 F1 11.8280 -3.2290 2.3660 F 1 UNK -0.2034 4 C1 13.5810 -4.1120 0.9970 C.3 1 UNK 0.2585 5 F2 14.0010 -4.2430 -0.3310 F 1 UNK -0.2087 6 O 14.5620 -3.3830 1.7370 O.3 1 UNK -0.3592 7 H 11.5141 -3.9054 0.4835 H 1 UNK 0.1075 8 H1 13.4566 -5.0828 1.4295 H 1 UNK 0.1022 9 H2 14.6747 -2.5030 1.3449 H 1 UNK 0.2129 @BOND 1 5 4 1 2 2 1 1 3 4 1 1 4 4 6 1 5 1 3 1 6 1 7 1 7 4 8 1 8 6 9 1 @MOLECULE FDBF05297 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 15.8500 -4.0020 1.7620 C.3 1 UNK 0.5265 2 F 16.3310 -4.1310 0.4540 F 1 UNK -0.1440 3 F1 16.7320 -3.2130 2.5070 F 1 UNK -0.1440 4 F2 15.7470 -5.2680 2.3470 F 1 UNK -0.1440 5 C1 13.5810 -4.1120 0.9970 C.3 1 UNK 0.1980 6 F3 14.0010 -4.2430 -0.3310 F 1 UNK -0.2180 7 O 14.5620 -3.3830 1.7370 O.3 1 UNK -0.2603 8 H 13.4569 -5.0829 1.4293 H 1 UNK 0.0929 9 H1 12.6492 -3.5869 1.0263 H 1 UNK 0.0929 @BOND 1 6 5 1 2 2 1 1 3 5 7 1 4 7 1 1 5 1 4 1 6 1 3 1 7 5 8 1 8 5 9 1 @MOLECULE FDBF05298 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.2680 -4.0890 0.2970 O.3 1 UNK -0.4328 2 C 12.2490 -3.3600 1.0380 C.3 1 UNK 0.3893 3 F 12.4120 -2.0910 0.4720 F 1 UNK -0.1663 4 F1 11.8280 -3.2290 2.3660 F 1 UNK -0.1663 5 C1 7.4730 -2.4630 0.1050 C.ar 1 UNK -0.0602 6 C2 7.7490 -3.6750 -0.5320 C.ar 1 UNK -0.0398 7 C3 9.0190 -4.2120 -0.4700 C.ar 1 UNK 0.0827 8 C4 10.0190 -3.5540 0.2340 C.ar 1 UNK 0.1451 9 C5 9.7480 -2.3520 0.8730 C.ar 1 UNK -0.0183 10 C6 8.4830 -1.8060 0.8120 C.ar 1 UNK -0.0582 11 Cl 9.3650 -5.7150 -1.2680 Cl 1 UNK -0.0798 12 H 13.1809 -3.8851 1.0101 H 1 UNK 0.1520 13 H1 6.5267 -2.0545 0.0536 H 1 UNK 0.0618 14 H2 7.0042 -4.1685 -1.0485 H 1 UNK 0.0633 15 H3 10.4943 -1.8661 1.3946 H 1 UNK 0.0654 16 H4 8.2827 -0.9127 1.2883 H 1 UNK 0.0619 @BOND 1 11 7 1 2 6 7 ar 3 6 5 ar 4 7 8 ar 5 5 10 ar 6 8 1 1 7 8 9 ar 8 1 2 1 9 3 2 1 10 10 9 ar 11 2 4 1 12 2 12 1 13 5 13 1 14 6 14 1 15 9 15 1 16 10 16 1 @MOLECULE FDBF05299 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.2680 -4.0890 0.2970 O.3 1 UNK -0.3319 2 C 12.2490 -3.3600 1.0380 C.3 1 UNK 0.4101 3 F 12.4120 -2.0910 0.4720 F 1 UNK -0.1694 4 F1 11.8280 -3.2290 2.3660 F 1 UNK -0.1694 5 C1 13.5810 -4.1120 0.9970 C.3 1 UNK 0.2888 6 F2 14.0010 -4.2430 -0.3310 F 1 UNK -0.2054 7 O1 14.5620 -3.3830 1.7370 O.3 1 UNK -0.3570 8 H 11.5598 -4.1798 -0.6236 H 1 UNK 0.2158 9 H1 13.4566 -5.0828 1.4295 H 1 UNK 0.1055 10 H2 14.6747 -2.5030 1.3449 H 1 UNK 0.2130 @BOND 1 6 5 1 2 1 2 1 3 3 2 1 4 5 2 1 5 5 7 1 6 2 4 1 7 1 8 1 8 5 9 1 9 7 10 1 @MOLECULE FDBF05300 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.2490 -3.3600 1.0380 C.3 1 UNK 0.2941 2 F 12.4120 -2.0910 0.4720 F 1 UNK -0.2034 3 F1 11.8280 -3.2290 2.3660 F 1 UNK -0.2034 4 C1 15.8500 -4.0020 1.7620 C.3 1 UNK 0.5269 5 F2 16.3310 -4.1310 0.4540 F 1 UNK -0.1440 6 F3 16.7320 -3.2130 2.5070 F 1 UNK -0.1440 7 F4 15.7470 -5.2680 2.3470 F 1 UNK -0.1440 8 C2 13.5810 -4.1120 0.9970 C.3 1 UNK 0.2676 9 F5 14.0010 -4.2430 -0.3310 F 1 UNK -0.2082 10 O 14.5620 -3.3830 1.7370 O.3 1 UNK -0.2517 11 H 11.5141 -3.9054 0.4835 H 1 UNK 0.1075 12 H1 13.4566 -5.0828 1.4295 H 1 UNK 0.1026 @BOND 1 9 8 1 2 5 4 1 3 2 1 1 4 8 1 1 5 8 10 1 6 1 3 1 7 10 4 1 8 4 7 1 9 4 6 1 10 1 11 1 11 8 12 1 @MOLECULE FDBF05301 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.2680 -4.0890 0.2970 O.3 1 UNK -0.4267 2 C 12.2490 -3.3600 1.0380 C.3 1 UNK 0.4576 3 F 12.4120 -2.0910 0.4720 F 1 UNK -0.1585 4 F1 11.8280 -3.2290 2.3660 F 1 UNK -0.1585 5 C1 7.4730 -2.4630 0.1050 C.ar 1 UNK -0.0602 6 C2 7.7490 -3.6750 -0.5320 C.ar 1 UNK -0.0398 7 C3 9.0190 -4.2120 -0.4700 C.ar 1 UNK 0.0827 8 C4 10.0190 -3.5540 0.2340 C.ar 1 UNK 0.1455 9 C5 9.7480 -2.3520 0.8730 C.ar 1 UNK -0.0183 10 C6 8.4830 -1.8060 0.8120 C.ar 1 UNK -0.0582 11 Cl 9.3650 -5.7150 -1.2680 Cl 1 UNK -0.0798 12 C7 13.5810 -4.1120 0.9970 C.3 1 UNK 0.3017 13 F2 14.0010 -4.2430 -0.3310 F 1 UNK -0.2039 14 O1 14.5620 -3.3830 1.7370 O.3 1 UNK -0.3561 15 H 6.5267 -2.0545 0.0536 H 1 UNK 0.0618 16 H1 7.0042 -4.1685 -1.0485 H 1 UNK 0.0633 17 H2 10.4943 -1.8661 1.3946 H 1 UNK 0.0654 18 H3 8.2827 -0.9127 1.2883 H 1 UNK 0.0619 19 H4 13.4566 -5.0828 1.4295 H 1 UNK 0.1069 20 H5 14.6747 -2.5030 1.3449 H 1 UNK 0.2130 @BOND 1 11 7 1 2 6 7 ar 3 6 5 ar 4 7 8 ar 5 13 12 1 6 5 10 ar 7 8 1 1 8 8 9 ar 9 1 2 1 10 3 2 1 11 10 9 ar 12 12 2 1 13 12 14 1 14 2 4 1 15 5 15 1 16 6 16 1 17 9 17 1 18 10 18 1 19 12 19 1 20 14 20 1 @MOLECULE FDBF05302 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 11.2680 -4.0890 0.2970 O.3 1 UNK -0.3319 2 C 12.2490 -3.3600 1.0380 C.3 1 UNK 0.4105 3 F 12.4120 -2.0910 0.4720 F 1 UNK -0.1694 4 F1 11.8280 -3.2290 2.3660 F 1 UNK -0.1694 5 C1 15.8500 -4.0020 1.7620 C.3 1 UNK 0.5270 6 F2 16.3310 -4.1310 0.4540 F 1 UNK -0.1440 7 F3 16.7320 -3.2130 2.5070 F 1 UNK -0.1440 8 F4 15.7470 -5.2680 2.3470 F 1 UNK -0.1440 9 C2 13.5810 -4.1120 0.9970 C.3 1 UNK 0.2973 10 F5 14.0010 -4.2430 -0.3310 F 1 UNK -0.2049 11 O1 14.5620 -3.3830 1.7370 O.3 1 UNK -0.2488 12 H 11.5598 -4.1798 -0.6236 H 1 UNK 0.2158 13 H1 13.4566 -5.0828 1.4295 H 1 UNK 0.1059 @BOND 1 10 9 1 2 1 2 1 3 6 5 1 4 3 2 1 5 9 2 1 6 9 11 1 7 2 4 1 8 11 5 1 9 5 8 1 10 5 7 1 11 1 12 1 12 9 13 1 @MOLECULE FDBF05303 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.5550 -2.8260 -0.2120 N.2 1 UNK -0.0903 2 C 0.3070 -4.1000 -0.2920 C.2 1 UNK 0.1280 3 C1 -0.8750 -4.5780 -1.0470 C.2 1 UNK 0.2603 4 O -1.0320 -5.7680 -1.2400 O.2 1 UNK -0.2689 5 N1 -1.7760 -3.6940 -1.5200 N.am 1 UNK -0.3028 6 C2 -2.9680 -4.1700 -2.2270 C.3 1 UNK 0.0032 7 C3 -1.5640 -2.2580 -1.3270 C.3 1 UNK 0.0032 8 O1 1.6210 -2.3620 0.5960 O.2 1 UNK -0.4091 9 H 0.9331 -4.7778 0.1701 H 1 UNK 0.0916 10 H1 -3.5630 -3.3327 -2.5268 H 1 UNK 0.0428 11 H2 -3.5399 -4.7998 -1.5780 H 1 UNK 0.0428 12 H3 -2.6715 -4.7250 -3.0924 H 1 UNK 0.0428 13 H4 -2.3754 -1.7156 -1.7656 H 1 UNK 0.0428 14 H5 -0.6465 -1.9669 -1.7943 H 1 UNK 0.0428 15 H6 -1.5152 -2.0422 -0.2801 H 1 UNK 0.0428 16 H7 1.7999 -1.4440 0.6538 H 1 UNK 0.3278 @BOND 1 6 5 1 2 5 7 1 3 5 3 am 4 4 3 2 5 3 2 1 6 2 1 2 7 1 8 1 8 2 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 15 8 16 1 @MOLECULE FDBF05304 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.5550 -2.8260 -0.2120 N.2 1 UNK -0.3022 2 C 0.3070 -4.1000 -0.2920 C.2 1 UNK 0.0806 3 C1 -0.8750 -4.5780 -1.0470 C.2 1 UNK 0.2564 4 O -1.0320 -5.7680 -1.2400 O.2 1 UNK -0.2690 5 N1 -1.7760 -3.6940 -1.5200 N.am 1 UNK -0.3029 6 C2 -2.9680 -4.1700 -2.2270 C.3 1 UNK 0.0032 7 C3 -1.5640 -2.2580 -1.3270 C.3 1 UNK 0.0032 8 H 1.3402 -2.5079 0.2895 H 1 UNK 0.1862 9 H1 0.9331 -4.7778 0.1701 H 1 UNK 0.0875 10 H2 -2.9531 -5.2390 -2.2717 H 1 UNK 0.0428 11 H3 -2.9766 -3.7716 -3.2200 H 1 UNK 0.0428 12 H4 -3.8447 -3.8470 -1.7056 H 1 UNK 0.0428 13 H5 -0.6492 -2.1009 -0.7948 H 1 UNK 0.0428 14 H6 -2.3780 -1.8496 -0.7654 H 1 UNK 0.0428 15 H7 -1.5099 -1.7742 -2.2799 H 1 UNK 0.0428 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 3 5 am 5 5 6 1 6 5 7 1 7 1 8 1 8 2 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 FDBF05305 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6950 -2.4810 1.6890 C.3 1 UNK 0.0057 2 C1 1.5540 -3.2490 2.6960 C.3 1 UNK -0.0549 3 C2 -0.3140 1.5430 0.9410 C.3 1 UNK -0.0549 4 C3 -0.2810 0.0220 0.7720 C.3 1 UNK 0.0057 5 S 0.7820 -0.7060 2.0490 S.3 1 UNK -0.0852 6 O 0.2240 -0.4540 3.3310 O.3 1 UNK -0.3402 7 H 1.0583 -2.6623 0.6990 H 1 UNK 0.0387 8 H1 -0.3204 -2.8102 1.7624 H 1 UNK 0.0387 9 H2 2.5695 -2.9199 2.6227 H 1 UNK 0.0238 10 H3 1.5023 -4.2964 2.4833 H 1 UNK 0.0238 11 H4 1.1909 -3.0677 3.6860 H 1 UNK 0.0238 12 H5 -0.9411 1.9720 0.1876 H 1 UNK 0.0238 13 H6 0.6773 1.9341 0.8451 H 1 UNK 0.0238 14 H7 -0.7013 1.7861 1.9084 H 1 UNK 0.0238 15 H8 0.1063 -0.2210 -0.1954 H 1 UNK 0.0387 16 H9 -1.2724 -0.3689 0.8681 H 1 UNK 0.0387 17 H10 0.2708 0.4957 3.5230 H 1 UNK 0.2262 @BOND 1 4 3 1 2 4 5 1 3 1 5 1 4 1 2 1 5 5 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 4 15 1 15 4 16 1 16 6 17 1 @MOLECULE FDBF05306 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6950 -2.4810 1.6890 C.3 1 UNK 0.0173 2 C1 1.5540 -3.2490 2.6960 C.3 1 UNK 0.0010 3 C2 -0.3140 1.5430 0.9410 C.3 1 UNK -0.0549 4 C3 -0.2810 0.0220 0.7720 C.3 1 UNK 0.0057 5 S 0.7820 -0.7060 2.0490 S.3 1 UNK -0.0841 6 O 0.2240 -0.4540 3.3310 O.3 1 UNK -0.3401 7 S1 1.3480 -5.0310 2.4310 S.3 1 UNK -0.1774 8 H 1.0583 -2.6623 0.6990 H 1 UNK 0.0398 9 H1 -0.3204 -2.8102 1.7624 H 1 UNK 0.0398 10 H2 1.2479 -2.9985 3.6902 H 1 UNK 0.0382 11 H3 2.5823 -2.9850 2.5623 H 1 UNK 0.0382 12 H4 -0.9411 1.9720 0.1876 H 1 UNK 0.0238 13 H5 0.6773 1.9341 0.8451 H 1 UNK 0.0238 14 H6 -0.7013 1.7861 1.9084 H 1 UNK 0.0238 15 H7 0.1063 -0.2210 -0.1954 H 1 UNK 0.0387 16 H8 -1.2724 -0.3689 0.8681 H 1 UNK 0.0387 17 H9 0.2708 0.4957 3.5230 H 1 UNK 0.2262 18 H10 0.0410 -5.3665 2.6010 H 1 UNK 0.1017 @BOND 1 4 3 1 2 4 5 1 3 1 5 1 4 1 2 1 5 5 6 1 6 7 2 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 4 15 1 15 4 16 1 16 6 17 1 17 7 18 1 @MOLECULE FDBF05307 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.6050 -0.6540 1.6210 S.3 1 UNK -0.0114 2 O 0.2890 -0.0590 2.8730 O.3 1 UNK -0.3289 3 C 0.4090 -2.4530 1.7410 C.3 1 UNK 0.0193 4 C1 1.4140 -3.0100 2.7520 C.3 1 UNK -0.0448 5 C2 1.2480 -4.5270 2.8530 C.3 1 UNK -0.0645 6 H 0.3937 0.9032 2.8093 H 1 UNK 0.2273 7 H1 0.5847 -2.8955 0.7828 H 1 UNK 0.0398 8 H2 -0.5852 -2.6825 2.0633 H 1 UNK 0.0398 9 H3 1.2385 -2.5674 3.7102 H 1 UNK 0.0271 10 H4 2.4083 -2.7807 2.4299 H 1 UNK 0.0271 11 H5 0.2537 -4.7563 3.1751 H 1 UNK 0.0230 12 H6 1.9506 -4.9164 3.5598 H 1 UNK 0.0230 13 H7 1.4235 -4.9696 1.8948 H 1 UNK 0.0230 @BOND 1 1 3 1 2 1 2 1 3 3 4 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 FDBF05308 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6120 1.3270 0.1800 C.3 1 UNK -0.0549 2 C1 -0.6490 -0.1870 0.3970 C.3 1 UNK 0.0057 3 S 0.6050 -0.6540 1.6210 S.3 1 UNK -0.0849 4 O 0.2890 -0.0590 2.8730 O.3 1 UNK -0.3402 5 C2 0.4090 -2.4530 1.7410 C.3 1 UNK 0.0083 6 C3 1.4140 -3.0100 2.7520 C.3 1 UNK -0.0456 7 C4 1.2480 -4.5270 2.8530 C.3 1 UNK -0.0645 8 H -1.3520 1.6020 -0.5422 H 1 UNK 0.0238 9 H1 0.3561 1.6129 -0.1748 H 1 UNK 0.0238 10 H2 -0.8142 1.8250 1.1052 H 1 UNK 0.0238 11 H3 -0.4468 -0.6848 -0.5283 H 1 UNK 0.0387 12 H4 -1.6172 -0.4726 0.7520 H 1 UNK 0.0387 13 H5 0.3937 0.9032 2.8093 H 1 UNK 0.2262 14 H6 0.5847 -2.8955 0.7828 H 1 UNK 0.0390 15 H7 -0.5852 -2.6825 2.0633 H 1 UNK 0.0390 16 H8 1.2385 -2.5674 3.7102 H 1 UNK 0.0271 17 H9 2.4083 -2.7807 2.4299 H 1 UNK 0.0271 18 H10 0.2537 -4.7563 3.1751 H 1 UNK 0.0230 19 H11 1.9506 -4.9164 3.5598 H 1 UNK 0.0230 20 H12 1.4235 -4.9696 1.8948 H 1 UNK 0.0230 @BOND 1 1 2 1 2 2 3 1 3 3 5 1 4 3 4 1 5 5 6 1 6 6 7 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 6 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 7 20 1 @MOLECULE FDBF05309 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6120 1.3270 0.1800 C.3 1 UNK -0.0549 2 C1 -0.6490 -0.1870 0.3970 C.3 1 UNK 0.0057 3 S 0.6050 -0.6540 1.6210 S.3 1 UNK -0.0839 4 O 0.2890 -0.0590 2.8730 O.3 1 UNK -0.3401 5 C2 0.4090 -2.4530 1.7410 C.3 1 UNK 0.0199 6 C3 1.4140 -3.0100 2.7520 C.3 1 UNK 0.0097 7 C4 1.2480 -4.5270 2.8530 C.3 1 UNK -0.0527 8 S1 3.0990 -2.6200 2.2070 S.3 1 UNK -0.1743 9 H -1.3520 1.6020 -0.5422 H 1 UNK 0.0238 10 H1 0.3561 1.6129 -0.1748 H 1 UNK 0.0238 11 H2 -0.8142 1.8250 1.1052 H 1 UNK 0.0238 12 H3 -0.4468 -0.6848 -0.5283 H 1 UNK 0.0387 13 H4 -1.6172 -0.4726 0.7520 H 1 UNK 0.0387 14 H5 0.3937 0.9032 2.8093 H 1 UNK 0.2262 15 H6 0.5847 -2.8955 0.7828 H 1 UNK 0.0400 16 H7 -0.5852 -2.6825 2.0633 H 1 UNK 0.0400 17 H8 1.2384 -2.5679 3.7104 H 1 UNK 0.0415 18 H9 1.4235 -4.9696 1.8948 H 1 UNK 0.0240 19 H10 0.2537 -4.7563 3.1751 H 1 UNK 0.0240 20 H11 1.9506 -4.9164 3.5598 H 1 UNK 0.0240 21 H12 3.3229 -3.1817 0.9888 H 1 UNK 0.1019 @BOND 1 1 2 1 2 2 3 1 3 3 5 1 4 3 4 1 5 5 6 1 6 8 6 1 7 6 7 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 5 15 1 15 5 16 1 16 6 17 1 17 7 18 1 18 7 19 1 19 7 20 1 20 8 21 1 @MOLECULE FDBF05310 44 47 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5290 0.0100 C.3 1 UNK -0.0431 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0242 3 C2 0.8310 -0.4770 1.1630 C.2 1 UNK 0.2158 4 N 1.7910 0.2720 1.7260 N.am 1 UNK -0.2975 5 C3 2.1390 1.6140 1.2840 C.3 1 UNK 0.0339 6 C4 1.4290 2.0190 -0.0010 C.3 1 UNK -0.0334 7 C5 3.6540 1.7080 1.0820 C.3 1 UNK 0.0223 8 C6 4.4160 1.2650 2.3090 C.3 1 UNK 0.0208 9 N1 5.3210 2.2780 2.8420 N.4 1 UNK 0.4029 10 C7 6.2310 2.7810 1.8170 C.3 1 UNK 0.0013 11 C8 5.5240 3.3190 0.5850 C.3 1 UNK -0.0109 12 C9 4.0170 3.1180 0.6330 C.3 1 UNK -0.0386 13 O 6.1530 1.6190 3.8720 O.3 1 UNK -0.3396 14 C10 4.6050 3.3690 3.5030 C.3 1 UNK 0.0013 15 C11 3.8350 2.8160 4.7060 C.3 1 UNK -0.0109 16 C12 2.8340 1.7630 4.2280 C.3 1 UNK -0.0388 17 C13 3.5400 0.6900 3.4100 C.3 1 UNK 0.0194 18 C14 2.5340 -0.3150 2.8560 C.3 1 UNK 0.0229 19 O1 0.6280 -1.5880 1.6100 O.2 1 UNK -0.2756 20 H -0.5153 1.8812 0.8901 H 1 UNK 0.0270 21 H1 -0.5441 1.8990 -0.8457 H 1 UNK 0.0270 22 H2 0.4308 -0.3541 -0.9137 H 1 UNK 0.0358 23 H3 -0.9947 -0.3842 0.0849 H 1 UNK 0.0358 24 H4 1.8162 2.2903 2.0478 H 1 UNK 0.0505 25 H5 1.4392 3.0854 -0.0878 H 1 UNK 0.0283 26 H6 1.9378 1.5764 -0.8317 H 1 UNK 0.0283 27 H7 3.9476 1.0287 0.3092 H 1 UNK 0.0374 28 H8 5.0225 0.4628 1.9436 H 1 UNK 0.0869 29 H9 6.8750 1.9816 1.5151 H 1 UNK 0.0825 30 H10 6.7701 3.5975 2.2502 H 1 UNK 0.0825 31 H11 5.9085 2.8148 -0.2769 H 1 UNK 0.0317 32 H12 5.7065 4.3725 0.5441 H 1 UNK 0.0317 33 H13 3.5945 3.8210 1.3202 H 1 UNK 0.0272 34 H14 3.6277 3.2664 -0.3526 H 1 UNK 0.0272 35 H15 6.6454 0.8864 3.4698 H 1 UNK 0.2696 36 H16 3.9185 3.8148 2.8139 H 1 UNK 0.0825 37 H17 5.3051 4.1069 3.8349 H 1 UNK 0.0825 38 H18 3.3107 3.6127 5.1912 H 1 UNK 0.0317 39 H19 4.5212 2.3699 5.3952 H 1 UNK 0.0317 40 H20 2.0889 2.2347 3.6220 H 1 UNK 0.0272 41 H21 2.3791 1.3049 5.0813 H 1 UNK 0.0272 42 H22 4.2014 0.1763 4.0760 H 1 UNK 0.0371 43 H23 3.0551 -1.1872 2.5204 H 1 UNK 0.0469 44 H24 1.8416 -0.5755 3.6291 H 1 UNK 0.0469 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 am 5 3 19 2 6 4 5 1 7 4 18 1 8 5 6 1 9 5 7 1 10 7 8 1 11 7 12 1 12 8 9 1 13 8 17 1 14 9 10 1 15 9 13 1 16 9 14 1 17 10 11 1 18 11 12 1 19 14 15 1 20 15 16 1 21 16 17 1 22 17 18 1 23 1 20 1 24 1 21 1 25 2 22 1 26 2 23 1 27 5 24 1 28 6 25 1 29 6 26 1 30 7 27 1 31 8 28 1 32 10 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 14 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 16 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 18 44 1 @MOLECULE FDBF05311 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8570 -2.8020 -2.2050 C.3 1 UNK 0.0248 2 N 0.2060 -2.5040 -3.4870 N.ar 1 UNK -0.3325 3 C1 0.2050 -3.3810 -4.5690 C.ar 1 UNK 0.1395 4 C2 0.8340 -4.5640 -4.5290 C.3 1 UNK 0.1699 5 C3 1.5790 -4.9480 -3.2740 C.3 1 UNK -0.0080 6 C4 0.9050 -4.3280 -2.0490 C.3 1 UNK -0.0298 7 N1 -0.5070 -2.8710 -5.6380 N.ar 1 UNK -0.2382 8 C5 -1.0170 -1.5390 -5.2870 C.ar 1 UNK 0.0458 9 C6 -0.5330 -1.2940 -3.8460 C.ar 1 UNK 0.0243 10 C7 1.5830 -6.4710 -3.1340 C.3 1 UNK -0.0599 11 N2 0.7990 -5.4760 -5.6940 N.pl3 1 UNK 0.0332 12 O 1.6050 -5.3410 -6.5980 O.2 1 UNK -0.1310 13 O1 -0.0350 -6.3620 -5.7500 O.2 1 UNK -0.1310 14 H 0.2955 -2.3712 -1.4025 H 1 UNK 0.0492 15 H1 1.8451 -2.3920 -2.1824 H 1 UNK 0.0492 16 H2 0.7911 -5.2394 -5.3578 H 1 UNK 0.0679 17 H3 2.5837 -4.5857 -3.3396 H 1 UNK 0.0325 18 H4 -0.0911 -4.7084 -1.9600 H 1 UNK 0.0286 19 H5 1.4637 -4.5781 -1.1714 H 1 UNK 0.0286 20 H6 -1.5777 -0.9052 -5.8777 H 1 UNK 0.0845 21 H7 -0.6946 -0.4590 -3.2615 H 1 UNK 0.0825 22 H8 0.5756 -6.8258 -3.0690 H 1 UNK 0.0233 23 H9 2.1160 -6.7463 -2.2480 H 1 UNK 0.0233 24 H10 2.0601 -6.9063 -3.9871 H 1 UNK 0.0233 @BOND 1 1 2 1 2 1 6 1 3 2 3 ar 4 2 9 ar 5 3 4 1 6 3 7 ar 7 4 5 1 8 4 11 1 9 5 6 1 10 5 10 1 11 7 8 ar 12 8 9 ar 13 11 12 2 14 11 13 2 15 1 14 1 16 1 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 6 19 1 21 8 20 1 22 9 21 1 23 10 22 1 24 10 23 1 25 10 24 1 @MOLECULE FDBF05312 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2170 -1.8860 -0.9090 C.3 1 UNK 0.1775 2 C1 -4.0530 -1.3150 -1.9780 C.1 1 UNK 0.1038 3 N -4.6970 -0.8750 -2.8040 N.1 1 UNK -0.1930 4 O -3.1210 -3.3240 -1.0860 O.3 1 UNK -0.4518 5 C2 -4.0530 -4.0770 -0.4800 C.2 1 UNK 0.2952 6 O1 -4.9200 -3.5510 0.1760 O.2 1 UNK -0.2546 7 H -3.6587 -1.6723 0.0419 H 1 UNK 0.0858 8 H1 -2.2386 -1.4550 -0.9525 H 1 UNK 0.0858 9 H2 -4.0285 -5.1044 -0.5747 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 4 1 3 2 3 3 4 4 5 1 5 5 6 2 6 1 7 1 7 1 8 1 8 5 9 1 @MOLECULE FDBF05313 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0960 -3.6640 -0.7060 C.2 1 UNK -0.0499 2 C1 3.9290 -3.8720 -1.7000 C.2 1 UNK 0.1029 3 Cl 4.0160 -5.4360 -2.4480 Cl 1 UNK -0.0708 4 Cl1 4.9420 -2.5810 -2.2680 Cl 1 UNK -0.0708 5 C2 0.1970 -3.2470 -0.8440 C.3 1 UNK -0.0585 6 C3 0.7030 -4.5760 -0.2810 C.3 1 UNK -0.0143 7 C4 1.4190 -4.5450 1.0700 C.3 1 UNK 0.0689 8 C5 2.2170 -4.7850 -0.2130 C.3 1 UNK -0.0011 9 C6 -0.1660 -5.7970 -0.5920 C.3 1 UNK -0.0585 10 C7 1.5730 -3.2060 1.7450 C.2 1 UNK 0.3111 11 O 1.1380 -2.2100 1.2170 O.2 1 UNK -0.2505 12 O1 2.1940 -3.1200 2.9320 O.3 1 UNK -0.4677 13 C8 2.3060 -1.7990 3.5230 C.3 1 UNK 0.0817 14 H 3.0433 -2.7335 -0.2627 H 1 UNK 0.0598 15 H1 -0.2796 -3.4174 -1.7867 H 1 UNK 0.0235 16 H2 1.0220 -2.5788 -0.9770 H 1 UNK 0.0235 17 H3 -0.5054 -2.8151 -0.1621 H 1 UNK 0.0235 18 H4 1.3056 -5.0635 1.9991 H 1 UNK 0.0425 19 H5 2.8935 -5.5409 -0.5535 H 1 UNK 0.0357 20 H6 -0.6029 -5.6860 -1.5624 H 1 UNK 0.0235 21 H7 -0.9412 -5.8791 0.1410 H 1 UNK 0.0235 22 H8 0.4387 -6.6795 -0.5720 H 1 UNK 0.0235 23 H9 2.8176 -1.8697 4.4601 H 1 UNK 0.0661 24 H10 1.3280 -1.3945 3.6803 H 1 UNK 0.0661 25 H11 2.8550 -1.1590 2.8643 H 1 UNK 0.0661 @BOND 1 3 2 1 2 4 2 1 3 2 1 2 4 5 6 1 5 1 8 1 6 9 6 1 7 6 8 1 8 6 7 1 9 8 7 1 10 7 10 1 11 11 10 2 12 10 12 1 13 12 13 1 14 1 14 1 15 5 15 1 16 5 16 1 17 5 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 13 23 1 24 13 24 1 25 13 25 1 @MOLECULE FDBF05314 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.0820 -2.9700 -0.3630 N.am 1 UNK -0.0958 2 C -4.1870 -2.2200 -0.1880 C.2 1 UNK 0.5988 3 O -5.2770 -2.9670 -0.4260 O.3 1 UNK -0.3662 4 C1 -4.8920 -4.2250 -0.7520 C.ar 1 UNK 0.2095 5 C2 -3.4980 -4.2530 -0.7190 C.ar 1 UNK 0.2494 6 C3 -2.8200 -5.4260 -1.0140 C.ar 1 UNK 0.0144 7 C4 -3.5280 -6.5650 -1.3400 C.ar 1 UNK -0.0370 8 C5 -4.9130 -6.5390 -1.3740 C.ar 1 UNK 0.0449 9 C6 -5.5950 -5.3730 -1.0810 C.ar 1 UNK 0.0059 10 Cl -5.7950 -7.9760 -1.7860 Cl 1 UNK -0.0834 11 O1 -4.1970 -1.0460 0.1290 O.2 1 UNK -0.1773 12 C7 -1.6960 -2.5220 -0.2030 C.3 1 UNK 0.1413 13 H -1.7885 -5.4473 -0.9899 H 1 UNK 0.0685 14 H1 -3.0244 -7.4387 -1.5591 H 1 UNK 0.0634 15 H2 -6.6265 -5.3574 -1.1072 H 1 UNK 0.0671 16 H3 -1.0322 -3.3359 -0.4074 H 1 UNK 0.0989 17 H4 -1.5447 -2.1817 0.8001 H 1 UNK 0.0989 18 H5 -1.4990 -1.7212 -0.8848 H 1 UNK 0.0989 @BOND 1 10 8 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 3 1 9 5 1 1 10 3 2 1 11 1 12 1 12 1 2 am 13 2 11 2 14 6 13 1 15 7 14 1 16 9 15 1 17 12 16 1 18 12 17 1 19 12 18 1 @MOLECULE FDBF05315 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.0820 -2.9700 -0.3630 N.am 1 UNK -0.1061 2 C -4.1870 -2.2200 -0.1880 C.2 1 UNK 0.5974 3 O -5.2770 -2.9670 -0.4260 O.3 1 UNK -0.3662 4 C1 -4.8920 -4.2250 -0.7520 C.ar 1 UNK 0.2094 5 C2 -3.4980 -4.2530 -0.7190 C.ar 1 UNK 0.2480 6 C3 -2.8200 -5.4260 -1.0140 C.ar 1 UNK 0.0144 7 C4 -3.5280 -6.5650 -1.3400 C.ar 1 UNK -0.0370 8 C5 -4.9130 -6.5390 -1.3740 C.ar 1 UNK 0.0449 9 C6 -5.5950 -5.3730 -1.0810 C.ar 1 UNK 0.0059 10 Cl -5.7950 -7.9760 -1.7860 Cl 1 UNK -0.0834 11 O1 -4.1970 -1.0460 0.1290 O.2 1 UNK -0.1773 12 H -2.1508 -2.6679 -0.2587 H 1 UNK 0.4511 13 H1 -1.7885 -5.4473 -0.9899 H 1 UNK 0.0685 14 H2 -3.0244 -7.4387 -1.5591 H 1 UNK 0.0634 15 H3 -6.6265 -5.3574 -1.1072 H 1 UNK 0.0671 @BOND 1 1 2 am 2 1 5 1 3 2 3 1 4 2 11 2 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 8 10 1 13 1 12 1 14 6 13 1 15 7 14 1 16 9 15 1 @MOLECULE FDBF05316 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2150 -0.7580 -1.2460 N.am 1 UNK -0.3472 2 C -1.8910 -1.4480 -2.3050 C.2 1 UNK 0.1015 3 S -2.6660 -1.3030 -3.8670 S.3 1 UNK -0.0748 4 C1 -1.7640 -2.4970 -4.8590 C.2 1 UNK -0.0155 5 C2 -0.6950 -3.2080 -4.0680 C.2 1 UNK -0.0155 6 S1 -0.6240 -2.6530 -2.3620 S.3 1 UNK -0.0748 7 H -2.9420 -0.0958 -1.2934 H 1 UNK 0.1433 8 H1 -1.7325 -0.8996 -0.3996 H 1 UNK 0.1433 9 H2 -1.9554 -2.6764 -5.8571 H 1 UNK 0.0699 10 H3 -0.0743 -3.9319 -4.4627 H 1 UNK 0.0699 @BOND 1 1 2 1 2 2 3 1 3 2 6 2 4 3 4 1 5 4 5 2 6 5 6 1 7 1 7 1 8 1 8 1 9 4 9 1 10 5 10 1 @MOLECULE FDBF05317 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5190 -0.4540 -0.9820 C.3 1 UNK 0.0111 2 C1 -1.4400 1.7960 -1.1050 C.3 1 UNK -0.0639 3 C2 -1.1980 0.3070 -0.8530 C.3 1 UNK -0.0402 4 N -2.2870 -1.8800 -0.7410 N.am 1 UNK -0.3179 5 C3 -1.9760 -2.6960 -1.7680 C.2 1 UNK 0.1999 6 O -1.8890 -2.2490 -2.8920 O.2 1 UNK -0.2795 7 H -2.9139 -0.3185 -1.9672 H 1 UNK 0.0462 8 H1 -3.2176 -0.0800 -0.2630 H 1 UNK 0.0462 9 H2 -0.5159 2.3278 -1.0147 H 1 UNK 0.0230 10 H3 -2.1387 2.1704 -0.3863 H 1 UNK 0.0230 11 H4 -1.8347 1.9315 -2.0903 H 1 UNK 0.0230 12 H5 -0.8033 0.1717 0.1323 H 1 UNK 0.0278 13 H6 -0.4994 -0.0672 -1.5719 H 1 UNK 0.0278 14 H7 -2.3582 -2.2427 0.1715 H 1 UNK 0.1484 15 H8 -1.8120 -3.7006 -1.5978 H 1 UNK 0.1251 @BOND 1 6 5 2 2 5 4 am 3 2 3 1 4 1 3 1 5 1 4 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 @MOLECULE FDBF05318 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5190 -0.4540 -0.9820 C.3 1 UNK 0.0026 2 C1 -2.3920 -2.4200 0.6170 C.3 1 UNK 0.0026 3 N -2.2870 -1.8800 -0.7410 N.am 1 UNK -0.3101 4 C2 -1.9760 -2.6960 -1.7680 C.2 1 UNK 0.2020 5 O -1.8890 -2.2490 -2.8920 O.2 1 UNK -0.2793 6 H -2.3998 -0.2444 -2.0245 H 1 UNK 0.0428 7 H1 -1.8143 0.1221 -0.4195 H 1 UNK 0.0428 8 H2 -3.5124 -0.1979 -0.6781 H 1 UNK 0.0428 9 H3 -2.1913 -3.4709 0.5995 H 1 UNK 0.0428 10 H4 -3.3798 -2.2517 0.9924 H 1 UNK 0.0428 11 H5 -1.6816 -1.9318 1.2509 H 1 UNK 0.0428 12 H6 -1.8120 -3.7006 -1.5978 H 1 UNK 0.1253 @BOND 1 5 4 2 2 4 3 am 3 1 3 1 4 3 2 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 @MOLECULE FDBF05319 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7370 -4.1630 -1.5200 C.3 1 UNK -0.0115 2 N -1.4180 -4.8290 -2.7900 N.3 1 UNK -0.2926 3 P -2.1590 -6.3370 -2.8830 P.3 1 UNK 0.0050 4 S -3.9800 -6.1580 -2.5320 S.3 1 UNK -0.1377 5 H -1.2545 -3.2085 -1.4868 H 1 UNK 0.0391 6 H1 -1.3929 -4.7652 -0.7052 H 1 UNK 0.0391 7 H2 -2.7959 -4.0302 -1.4430 H 1 UNK 0.0391 8 H3 -1.7449 -4.2485 -3.5624 H 1 UNK 0.1268 9 H4 -1.5928 -7.1856 -1.9537 H 1 UNK 0.0850 10 H5 -4.5381 -5.3217 -3.4478 H 1 UNK 0.1076 @BOND 1 3 2 1 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 @MOLECULE FDBF05320 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0350 -4.9440 -2.9740 C.3 1 UNK -0.0027 2 C1 0.5290 -3.7960 -3.8570 C.3 1 UNK -0.0523 3 N -1.4180 -4.8290 -2.7900 N.3 1 UNK -0.2898 4 P -2.1590 -6.3370 -2.8830 P.3 1 UNK 0.0052 5 S -3.9800 -6.1580 -2.5320 S.3 1 UNK -0.1377 6 H 0.5202 -4.8958 -2.0215 H 1 UNK 0.0425 7 H1 0.2626 -5.8785 -3.4429 H 1 UNK 0.0425 8 H2 0.3013 -2.8617 -3.3878 H 1 UNK 0.0242 9 H3 0.0439 -3.8444 -4.8095 H 1 UNK 0.0242 10 H4 1.5873 -3.8791 -3.9911 H 1 UNK 0.0242 11 H5 -1.7995 -4.2245 -3.5176 H 1 UNK 0.1271 12 H6 -1.5928 -7.1856 -1.9537 H 1 UNK 0.0850 13 H7 -4.5381 -5.3217 -3.4478 H 1 UNK 0.1076 @BOND 1 2 1 1 2 1 3 1 3 4 3 1 4 4 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 5 13 1 @MOLECULE FDBF05321 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5190 -0.4540 -0.9820 C.3 1 UNK 0.0139 2 C1 -1.4400 1.7960 -1.1050 C.3 1 UNK -0.0639 3 C2 -1.1980 0.3070 -0.8530 C.3 1 UNK -0.0400 4 C3 -2.3920 -2.4200 0.6170 C.3 1 UNK 0.0029 5 N -2.2870 -1.8800 -0.7410 N.am 1 UNK -0.3071 6 C4 -1.9760 -2.6960 -1.7680 C.2 1 UNK 0.2023 7 O -1.8890 -2.2490 -2.8920 O.2 1 UNK -0.2793 8 H -2.9139 -0.3185 -1.9672 H 1 UNK 0.0464 9 H1 -3.2176 -0.0800 -0.2630 H 1 UNK 0.0464 10 H2 -0.5159 2.3278 -1.0147 H 1 UNK 0.0230 11 H3 -2.1387 2.1704 -0.3863 H 1 UNK 0.0230 12 H4 -1.8347 1.9315 -2.0903 H 1 UNK 0.0230 13 H5 -0.8033 0.1717 0.1323 H 1 UNK 0.0278 14 H6 -0.4994 -0.0672 -1.5719 H 1 UNK 0.0278 15 H7 -2.1913 -3.4709 0.5995 H 1 UNK 0.0428 16 H8 -3.3798 -2.2517 0.9924 H 1 UNK 0.0428 17 H9 -1.6816 -1.9318 1.2509 H 1 UNK 0.0428 18 H10 -1.8120 -3.7006 -1.5978 H 1 UNK 0.1253 @BOND 1 7 6 2 2 6 5 am 3 2 3 1 4 1 3 1 5 1 5 1 6 5 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 3 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 6 18 1 @MOLECULE FDBF05322 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7370 -4.1630 -1.5200 C.3 1 UNK 0.0121 2 C1 -3.8300 -2.8730 0.8760 C.3 1 UNK -0.0402 3 C2 -3.9400 -3.4360 2.2940 C.3 1 UNK -0.0639 4 C3 -2.3920 -2.4200 0.6170 C.3 1 UNK 0.0113 5 N -2.2870 -1.8800 -0.7410 N.am 1 UNK -0.3155 6 C4 -1.9760 -2.6960 -1.7680 C.2 1 UNK 0.2099 7 O -1.8890 -2.2490 -2.8920 O.2 1 UNK -0.2761 8 H -1.5041 -4.6478 -2.4450 H 1 UNK 0.0322 9 H1 -2.6176 -4.6017 -1.0992 H 1 UNK 0.0322 10 H2 -0.9196 -4.2812 -0.8397 H 1 UNK 0.0322 11 H3 -4.0979 -3.6308 0.1697 H 1 UNK 0.0278 12 H4 -4.4911 -2.0382 0.7716 H 1 UNK 0.0278 13 H5 -3.2790 -4.2709 2.3986 H 1 UNK 0.0230 14 H6 -4.9459 -3.7527 2.4750 H 1 UNK 0.0230 15 H7 -3.6721 -2.6783 3.0004 H 1 UNK 0.0230 16 H8 -2.1239 -1.6626 1.3237 H 1 UNK 0.0462 17 H9 -1.7309 -3.2549 0.7209 H 1 UNK 0.0462 18 H10 -2.4435 -0.9217 -0.9034 H 1 UNK 0.1487 @BOND 1 7 6 2 2 6 1 1 3 6 5 am 4 5 4 1 5 4 2 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 3 15 1 15 4 16 1 16 4 17 1 17 5 18 1 @MOLECULE FDBF05325 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7370 -4.1630 -1.5200 C.3 1 UNK -0.0084 2 C1 0.0350 -4.9440 -2.9740 C.3 1 UNK 0.0001 3 C2 0.5290 -3.7960 -3.8570 C.3 1 UNK -0.0520 4 N -1.4180 -4.8290 -2.7900 N.3 1 UNK -0.2788 5 P -2.1590 -6.3370 -2.8830 P.3 1 UNK 0.0077 6 S -3.9800 -6.1580 -2.5320 S.3 1 UNK -0.1375 7 H -1.2545 -3.2085 -1.4868 H 1 UNK 0.0394 8 H1 -1.3929 -4.7652 -0.7052 H 1 UNK 0.0394 9 H2 -2.7959 -4.0302 -1.4430 H 1 UNK 0.0394 10 H3 0.5202 -4.8958 -2.0215 H 1 UNK 0.0427 11 H4 0.2626 -5.8785 -3.4429 H 1 UNK 0.0427 12 H5 0.3013 -2.8617 -3.3878 H 1 UNK 0.0242 13 H6 0.0439 -3.8444 -4.8095 H 1 UNK 0.0242 14 H7 1.5873 -3.8791 -3.9911 H 1 UNK 0.0242 15 H8 -1.5928 -7.1856 -1.9537 H 1 UNK 0.0852 16 H9 -4.5381 -5.3217 -3.4478 H 1 UNK 0.1076 @BOND 1 3 2 1 2 2 4 1 3 5 4 1 4 5 6 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 3 12 1 12 3 13 1 13 3 14 1 14 5 15 1 15 6 16 1 @MOLECULE FDBF05326 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7370 -4.1630 -1.5200 C.3 1 UNK 0.0123 2 C1 -2.5190 -0.4540 -0.9820 C.3 1 UNK 0.0028 3 C2 -2.3920 -2.4200 0.6170 C.3 1 UNK 0.0028 4 N -2.2870 -1.8800 -0.7410 N.am 1 UNK -0.3078 5 C3 -1.9760 -2.6960 -1.7680 C.2 1 UNK 0.2120 6 O -1.8890 -2.2490 -2.8920 O.2 1 UNK -0.2759 7 H -1.5041 -4.6478 -2.4450 H 1 UNK 0.0323 8 H1 -2.6176 -4.6017 -1.0992 H 1 UNK 0.0323 9 H2 -0.9196 -4.2812 -0.8397 H 1 UNK 0.0323 10 H3 -2.3998 -0.2444 -2.0245 H 1 UNK 0.0428 11 H4 -1.8143 0.1221 -0.4195 H 1 UNK 0.0428 12 H5 -3.5124 -0.1979 -0.6781 H 1 UNK 0.0428 13 H6 -2.1913 -3.4709 0.5995 H 1 UNK 0.0428 14 H7 -3.3798 -2.2517 0.9924 H 1 UNK 0.0428 15 H8 -1.6816 -1.9318 1.2509 H 1 UNK 0.0428 @BOND 1 6 5 2 2 5 1 1 3 5 4 am 4 2 4 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 2 12 1 12 3 13 1 13 3 14 1 14 3 15 1 @MOLECULE FDBF05327 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7370 -4.1630 -1.5200 C.3 1 UNK 0.0426 2 N -1.4180 -4.8290 -2.7900 N.4 1 UNK 0.2251 3 C1 -2.5190 -0.4540 -0.9820 C.3 1 UNK 0.0030 4 C2 -2.3920 -2.4200 0.6170 C.3 1 UNK 0.0030 5 N1 -2.2870 -1.8800 -0.7410 N.am 1 UNK -0.3032 6 C3 -1.9760 -2.6960 -1.7680 C.2 1 UNK 0.2601 7 O -1.8890 -2.2490 -2.8920 O.2 1 UNK -0.2697 8 H -0.9193 -4.2812 -0.8401 H 1 UNK 0.0911 9 H1 -2.6174 -4.6015 -1.0988 H 1 UNK 0.0911 10 H2 -0.5787 -4.4111 -3.1916 H 1 UNK 0.1999 11 H3 -2.1975 -4.7163 -3.4382 H 1 UNK 0.1999 12 H4 -1.2563 -5.8220 -2.6220 H 1 UNK 0.1999 13 H5 -2.3998 -0.2444 -2.0245 H 1 UNK 0.0428 14 H6 -1.8143 0.1221 -0.4195 H 1 UNK 0.0428 15 H7 -3.5124 -0.1979 -0.6781 H 1 UNK 0.0428 16 H8 -2.1913 -3.4709 0.5995 H 1 UNK 0.0428 17 H9 -3.3798 -2.2517 0.9924 H 1 UNK 0.0428 18 H10 -1.6816 -1.9318 1.2509 H 1 UNK 0.0428 @BOND 1 7 6 2 2 2 1 1 3 6 1 1 4 6 5 am 5 3 5 1 6 5 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 3 14 1 14 3 15 1 15 4 16 1 16 4 17 1 17 4 18 1 @MOLECULE FDBF05329 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7370 -4.1630 -1.5200 C.3 1 UNK 0.0123 2 C1 -2.5190 -0.4540 -0.9820 C.3 1 UNK 0.0141 3 C2 -1.4400 1.7960 -1.1050 C.3 1 UNK -0.0639 4 C3 -1.1980 0.3070 -0.8530 C.3 1 UNK -0.0400 5 C4 -2.3920 -2.4200 0.6170 C.3 1 UNK 0.0031 6 N -2.2870 -1.8800 -0.7410 N.am 1 UNK -0.3048 7 C5 -1.9760 -2.6960 -1.7680 C.2 1 UNK 0.2122 8 O -1.8890 -2.2490 -2.8920 O.2 1 UNK -0.2759 9 H -1.5041 -4.6478 -2.4450 H 1 UNK 0.0323 10 H1 -2.6176 -4.6017 -1.0992 H 1 UNK 0.0323 11 H2 -0.9196 -4.2812 -0.8397 H 1 UNK 0.0323 12 H3 -2.9139 -0.3185 -1.9672 H 1 UNK 0.0464 13 H4 -3.2176 -0.0800 -0.2630 H 1 UNK 0.0464 14 H5 -0.5159 2.3278 -1.0147 H 1 UNK 0.0230 15 H6 -2.1387 2.1704 -0.3863 H 1 UNK 0.0230 16 H7 -1.8347 1.9315 -2.0903 H 1 UNK 0.0230 17 H8 -0.8033 0.1717 0.1323 H 1 UNK 0.0278 18 H9 -0.4994 -0.0672 -1.5719 H 1 UNK 0.0278 19 H10 -2.1913 -3.4709 0.5995 H 1 UNK 0.0428 20 H11 -3.3798 -2.2517 0.9924 H 1 UNK 0.0428 21 H12 -1.6816 -1.9318 1.2509 H 1 UNK 0.0428 @BOND 1 8 7 2 2 7 1 1 3 7 6 am 4 3 4 1 5 2 4 1 6 2 6 1 7 6 5 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 4 17 1 17 4 18 1 18 5 19 1 19 5 20 1 20 5 21 1 @MOLECULE FDBF05330 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7370 -4.1630 -1.5200 C.3 1 UNK 0.0442 2 C1 0.0350 -4.9440 -2.9740 C.3 1 UNK -0.0361 3 C2 0.5290 -3.7960 -3.8570 C.3 1 UNK -0.0245 4 N -1.4180 -4.8290 -2.7900 N.4 1 UNK 0.2333 5 C3 -2.5190 -0.4540 -0.9820 C.3 1 UNK 0.0002 6 N1 -2.2870 -1.8800 -0.7410 N.am 1 UNK -0.3140 7 C4 -1.9760 -2.6960 -1.7680 C.2 1 UNK 0.2579 8 O -1.8890 -2.2490 -2.8920 O.2 1 UNK -0.2700 9 H -0.9193 -4.2812 -0.8401 H 1 UNK 0.0912 10 H1 -2.6174 -4.6015 -1.0988 H 1 UNK 0.0912 11 H2 0.5202 -4.8958 -2.0215 H 1 UNK 0.0811 12 H3 0.2626 -5.8785 -3.4429 H 1 UNK 0.0811 13 H4 0.3013 -2.8617 -3.3878 H 1 UNK 0.0281 14 H5 0.0439 -3.8444 -4.8095 H 1 UNK 0.0281 15 H6 1.5873 -3.8791 -3.9911 H 1 UNK 0.0281 16 H7 -1.8290 -5.7625 -2.7895 H 1 UNK 0.2018 17 H8 -1.7991 -4.2710 -3.5541 H 1 UNK 0.2018 18 H9 -2.7519 0.0308 -0.0570 H 1 UNK 0.0426 19 H10 -3.3363 -0.3356 -1.6624 H 1 UNK 0.0426 20 H11 -1.6383 -0.0155 -1.4026 H 1 UNK 0.0426 21 H12 -2.3582 -2.2427 0.1715 H 1 UNK 0.1485 @BOND 1 3 2 1 2 2 4 1 3 8 7 2 4 4 1 1 5 7 1 1 6 7 6 am 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 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 @MOLECULE FDBF05331 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0910 -2.5940 -1.5000 C.ar 1 UNK -0.0595 2 C1 -1.3420 -2.8990 -2.8300 C.ar 1 UNK -0.0300 3 C2 -2.6390 -3.1070 -3.2570 C.ar 1 UNK 0.1444 4 C3 -3.6890 -2.9990 -2.3620 C.ar 1 UNK 0.0711 5 C4 -3.4410 -2.6890 -1.0360 C.ar 1 UNK -0.0412 6 C5 -2.1450 -2.4860 -0.6040 C.ar 1 UNK -0.0602 7 Cl -5.3190 -3.2540 -2.9020 Cl 1 UNK -0.0812 8 N -2.9070 -3.4400 -4.6740 N.pl3 1 UNK 0.0579 9 O -1.9830 -3.5350 -5.4620 O.2 1 UNK -0.1261 10 O1 -4.0510 -3.6190 -5.0520 O.2 1 UNK -0.1261 11 H -0.1217 -2.4476 -1.1775 H 1 UNK 0.0618 12 H1 -0.5602 -2.9704 -3.4998 H 1 UNK 0.0641 13 H2 -4.2251 -2.6095 -0.3697 H 1 UNK 0.0633 14 H3 -1.9606 -2.2541 0.3846 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 4 7 1 8 5 6 ar 9 8 9 2 10 8 10 2 11 1 11 1 12 2 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF05332 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.4240 -2.4980 0.9920 N.am 1 UNK -0.3109 2 C -1.5980 -1.1970 1.3000 C.2 1 UNK 0.2550 3 O -1.9920 -0.4190 0.4510 O.2 1 UNK -0.2693 4 C1 -1.3140 -0.7220 2.6520 C.2 1 UNK 0.0983 5 C2 -2.2430 -0.8430 3.6160 C.2 1 UNK -0.0637 6 Cl 0.2230 -0.0000 3.0140 Cl 1 UNK -0.0785 7 C3 -3.6200 -1.3530 3.2760 C.3 1 UNK -0.0450 8 C4 0.6630 -3.5350 1.7350 C.3 1 UNK -0.0495 9 C5 -0.8430 -3.4120 1.9780 C.3 1 UNK 0.0091 10 H -1.6874 -2.8335 0.1047 H 1 UNK 0.1490 11 H1 -2.0134 -0.5867 4.5889 H 1 UNK 0.0585 12 H2 -3.6730 -1.5659 2.2287 H 1 UNK 0.0272 13 H3 -4.3476 -0.6093 3.5260 H 1 UNK 0.0272 14 H4 -3.8170 -2.2458 3.8319 H 1 UNK 0.0272 15 H5 1.0872 -4.2028 2.4555 H 1 UNK 0.0245 16 H6 1.1193 -2.5718 1.8294 H 1 UNK 0.0245 17 H7 0.8354 -3.9164 0.7503 H 1 UNK 0.0245 18 H8 -1.2993 -4.3752 1.8837 H 1 UNK 0.0459 19 H9 -1.0152 -3.0304 2.9627 H 1 UNK 0.0459 @BOND 1 3 2 2 2 1 2 am 3 1 9 1 4 2 4 1 5 8 9 1 6 4 6 1 7 4 5 2 8 7 5 1 9 1 10 1 10 5 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 @MOLECULE FDBF05333 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.4240 -2.4980 0.9920 N.pl3 1 UNK -0.3597 2 C -1.5980 -1.1970 1.3000 C.2 1 UNK -0.0642 3 O -1.9920 -0.4190 0.4510 O.3 1 UNK -0.8169 4 C1 -1.3140 -0.7220 2.6520 C.2 1 UNK 0.0834 5 C2 -2.2430 -0.8430 3.6160 C.2 1 UNK 0.1714 6 Cl 0.2230 -0.0000 3.0140 Cl 1 UNK -0.0797 7 C3 -3.6200 -1.3530 3.2760 C.3 1 UNK -0.0005 8 C4 0.6630 -3.5350 1.7350 C.3 1 UNK -0.0497 9 C5 -0.8430 -3.4120 1.9780 C.3 1 UNK 0.0049 10 O1 -1.9430 -0.5080 4.8880 O.2 1 UNK -0.2914 11 H -1.6874 -2.8335 0.1047 H 1 UNK 0.1446 12 H1 -3.6730 -1.5659 2.2287 H 1 UNK 0.0310 13 H2 -4.3476 -0.6093 3.5260 H 1 UNK 0.0310 14 H3 -3.8170 -2.2458 3.8319 H 1 UNK 0.0310 15 H4 1.0872 -4.2028 2.4555 H 1 UNK 0.0245 16 H5 1.1193 -2.5718 1.8294 H 1 UNK 0.0245 17 H6 0.8354 -3.9164 0.7503 H 1 UNK 0.0245 18 H7 -1.2993 -4.3752 1.8837 H 1 UNK 0.0458 19 H8 -1.0152 -3.0304 2.9627 H 1 UNK 0.0458 @BOND 1 3 2 0 2 1 2 1 3 1 9 1 4 2 4 2 5 8 9 1 6 4 6 1 7 4 5 0 8 7 5 1 9 5 10 2 10 1 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 @MOLECULE FDBF05334 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.4240 -2.4980 0.9920 N.am 1 UNK -0.3246 2 C -1.5980 -1.1970 1.3000 C.2 1 UNK 0.2525 3 O -1.9920 -0.4190 0.4510 O.2 1 UNK -0.2695 4 C1 -1.3140 -0.7220 2.6520 C.2 1 UNK 0.0981 5 C2 -2.2430 -0.8430 3.6160 C.2 1 UNK -0.0637 6 Cl 0.2230 -0.0000 3.0140 Cl 1 UNK -0.0785 7 C3 -3.6200 -1.3530 3.2760 C.3 1 UNK -0.0450 8 H -1.6154 -2.8180 0.0809 H 1 UNK 0.1453 9 H1 -1.1055 -3.1280 1.6782 H 1 UNK 0.1453 10 H2 -2.0134 -0.5867 4.5889 H 1 UNK 0.0585 11 H3 -3.6730 -1.5659 2.2287 H 1 UNK 0.0272 12 H4 -4.3476 -0.6093 3.5260 H 1 UNK 0.0272 13 H5 -3.8170 -2.2458 3.8319 H 1 UNK 0.0272 @BOND 1 1 2 am 2 2 3 2 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 1 8 1 8 1 9 1 9 5 10 1 10 7 11 1 11 7 12 1 12 7 13 1 @MOLECULE FDBF05335 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8820 -2.3950 0.6520 O.2 1 UNK -0.4082 2 N 1.6840 -2.5210 -0.5080 N.2 1 UNK -0.0758 3 C 1.9080 -3.6980 -1.0200 C.2 1 UNK 0.1856 4 C1 1.3430 -4.8640 -0.4090 C.1 1 UNK 0.1230 5 N1 0.8950 -5.7880 0.0750 N.1 1 UNK -0.1892 6 C2 2.7480 -3.8300 -2.2340 C.ar 1 UNK 0.0140 7 C3 2.9890 -5.0890 -2.7840 C.ar 1 UNK -0.0518 8 C4 3.7670 -5.2050 -3.9180 C.ar 1 UNK -0.0611 9 C5 4.3160 -4.0780 -4.5020 C.ar 1 UNK -0.0617 10 C6 4.0850 -2.8270 -3.9580 C.ar 1 UNK -0.0611 11 C7 3.3040 -2.6980 -2.8270 C.ar 1 UNK -0.0518 12 H 0.7207 -1.5487 1.0204 H 1 UNK 0.3278 13 H1 2.5866 -5.9314 -2.3442 H 1 UNK 0.0624 14 H2 3.9395 -6.1348 -4.3311 H 1 UNK 0.0618 15 H3 4.9006 -4.1705 -5.3474 H 1 UNK 0.0618 16 H4 4.4970 -1.9894 -4.3982 H 1 UNK 0.0618 17 H5 3.1322 -1.7648 -2.4213 H 1 UNK 0.0624 @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 6 3 1 8 3 2 2 9 3 4 1 10 2 1 1 11 4 5 3 12 1 12 1 13 7 13 1 14 8 14 1 15 9 15 1 16 10 16 1 17 11 17 1 @MOLECULE FDBF05336 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7110 -0.4890 1.1890 N.pl3 1 UNK -0.3275 2 C 2.0770 -0.7010 1.1400 C.ar 1 UNK 0.2127 3 N1 2.7290 -0.4600 0.0130 N.ar 1 UNK -0.2231 4 C1 4.0410 -0.6480 -0.0650 C.ar 1 UNK 0.0329 5 C2 4.7250 -1.1150 1.0570 C.ar 1 UNK -0.0224 6 C3 4.0080 -1.3600 2.2130 C.ar 1 UNK 0.0433 7 N2 2.7010 -1.1450 2.2220 N.ar 1 UNK -0.2199 8 C4 4.7050 -1.8660 3.4490 C.3 1 UNK -0.0222 9 H 0.2351 -0.1595 0.3926 H 1 UNK 0.1452 10 H1 0.2146 -0.6677 2.0202 H 1 UNK 0.1452 11 H2 4.5470 -0.4515 -0.9427 H 1 UNK 0.0831 12 H3 5.7441 -1.2742 1.0249 H 1 UNK 0.0651 13 H4 5.7502 -1.9771 3.2488 H 1 UNK 0.0293 14 H5 4.2928 -2.8130 3.7285 H 1 UNK 0.0293 15 H6 4.5671 -1.1673 4.2476 H 1 UNK 0.0293 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 5 6 ar 5 2 1 1 6 2 7 ar 7 6 7 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 FDBF05337 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0495 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0090 3 N 0.7110 -0.4890 1.1890 N.pl3 1 UNK -0.3137 4 C2 2.0770 -0.7010 1.1400 C.ar 1 UNK 0.2153 5 N1 2.7290 -0.4600 0.0130 N.ar 1 UNK -0.2229 6 C3 4.0410 -0.6480 -0.0650 C.ar 1 UNK 0.0329 7 C4 4.7250 -1.1150 1.0570 C.ar 1 UNK -0.0224 8 C5 4.0080 -1.3600 2.2130 C.ar 1 UNK 0.0433 9 N2 2.7010 -1.1450 2.2220 N.ar 1 UNK -0.2198 10 C6 4.7050 -1.8660 3.4490 C.3 1 UNK -0.0222 11 H -0.5368 1.8801 -0.8568 H 1 UNK 0.0245 12 H1 0.9848 1.8965 0.0021 H 1 UNK 0.0245 13 H2 -0.5197 1.8712 0.8904 H 1 UNK 0.0245 14 H3 0.5027 -0.3492 -0.8784 H 1 UNK 0.0459 15 H4 -1.0018 -0.3745 0.0099 H 1 UNK 0.0459 16 H5 0.2152 -0.6640 2.0213 H 1 UNK 0.1489 17 H6 4.5470 -0.4515 -0.9427 H 1 UNK 0.0831 18 H7 5.7441 -1.2742 1.0249 H 1 UNK 0.0651 19 H8 5.7502 -1.9771 3.2488 H 1 UNK 0.0293 20 H9 4.2928 -2.8130 3.7285 H 1 UNK 0.0293 21 H10 4.5671 -1.1673 4.2476 H 1 UNK 0.0293 @BOND 1 6 5 ar 2 6 7 ar 3 2 1 1 4 2 3 1 5 5 4 ar 6 7 8 ar 7 4 3 1 8 4 9 ar 9 8 9 ar 10 8 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 6 17 1 18 7 18 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF05338 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0493 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0120 3 N 0.7110 -0.4890 1.1890 N.pl3 1 UNK -0.3002 4 C2 -0.0280 -0.7500 2.4270 C.3 1 UNK 0.0120 5 C3 -0.5110 -2.2020 2.4370 C.3 1 UNK -0.0493 6 C4 2.0770 -0.7010 1.1400 C.ar 1 UNK 0.2180 7 N1 2.7290 -0.4600 0.0130 N.ar 1 UNK -0.2227 8 C5 4.0410 -0.6480 -0.0650 C.ar 1 UNK 0.0329 9 C6 4.7250 -1.1150 1.0570 C.ar 1 UNK -0.0224 10 C7 4.0080 -1.3600 2.2130 C.ar 1 UNK 0.0433 11 N2 2.7010 -1.1450 2.2220 N.ar 1 UNK -0.2196 12 C8 4.7050 -1.8660 3.4490 C.3 1 UNK -0.0222 13 H -0.5368 1.8801 -0.8568 H 1 UNK 0.0245 14 H1 0.9848 1.8965 0.0021 H 1 UNK 0.0245 15 H2 -0.5197 1.8712 0.8904 H 1 UNK 0.0245 16 H3 0.5027 -0.3492 -0.8784 H 1 UNK 0.0462 17 H4 -1.0018 -0.3745 0.0099 H 1 UNK 0.0462 18 H5 -0.8709 -0.0934 2.4843 H 1 UNK 0.0462 19 H6 0.6131 -0.5819 3.2670 H 1 UNK 0.0462 20 H7 -1.1522 -2.3704 1.5971 H 1 UNK 0.0245 21 H8 -1.0504 -2.3922 3.3413 H 1 UNK 0.0245 22 H9 0.3319 -2.8587 2.3796 H 1 UNK 0.0245 23 H10 4.5470 -0.4515 -0.9427 H 1 UNK 0.0831 24 H11 5.7441 -1.2742 1.0249 H 1 UNK 0.0651 25 H12 5.7502 -1.9771 3.2488 H 1 UNK 0.0293 26 H13 4.2928 -2.8130 3.7285 H 1 UNK 0.0293 27 H14 4.5671 -1.1673 4.2476 H 1 UNK 0.0293 @BOND 1 8 7 ar 2 8 9 ar 3 2 1 1 4 2 3 1 5 7 6 ar 6 9 10 ar 7 6 3 1 8 6 11 ar 9 3 4 1 10 10 11 ar 11 10 12 1 12 4 5 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 4 19 1 20 5 20 1 21 5 21 1 22 5 22 1 23 8 23 1 24 9 24 1 25 12 25 1 26 12 26 1 27 12 27 1 @MOLECULE FDBF05339 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0590 -4.0680 -0.0250 N.pl3 1 UNK -0.3057 2 C 0.0620 -4.7890 -1.3000 C.3 1 UNK 0.0030 3 C1 0.0750 -4.8120 1.2370 C.3 1 UNK 0.0030 4 C2 -0.0180 1.5030 0.0100 C.3 1 UNK -0.0366 5 C3 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0112 6 C4 0.0230 -0.7230 1.1960 C.ar 1 UNK 0.0358 7 N1 0.0360 -2.0490 1.1500 N.ar 1 UNK -0.2225 8 C5 0.0390 -2.6850 -0.0130 C.ar 1 UNK 0.2175 9 N2 0.0250 -2.0280 -1.1630 N.ar 1 UNK -0.2194 10 C6 0.0060 -0.7050 -1.1900 C.ar 1 UNK 0.0462 11 C7 -0.0100 0.0310 -2.5060 C.3 1 UNK -0.0219 12 H 0.0488 -4.0865 -2.1070 H 1 UNK 0.0428 13 H1 -0.8039 -5.4149 -1.3578 H 1 UNK 0.0428 14 H2 0.9433 -5.3922 -1.3666 H 1 UNK 0.0428 15 H3 0.0894 -5.8620 1.0318 H 1 UNK 0.0428 16 H4 -0.7999 -4.5713 1.8040 H 1 UNK 0.0428 17 H5 0.9472 -4.5460 1.7968 H 1 UNK 0.0428 18 H6 -0.0325 1.8649 -0.9969 H 1 UNK 0.0279 19 H7 0.8557 1.8687 0.5079 H 1 UNK 0.0279 20 H8 -0.8914 1.8454 0.5246 H 1 UNK 0.0279 21 H9 0.0284 -0.2309 2.1031 H 1 UNK 0.0834 22 H10 -0.0041 -0.6753 -3.3098 H 1 UNK 0.0293 23 H11 0.8550 0.6571 -2.5750 H 1 UNK 0.0293 24 H12 -0.8922 0.6335 -2.5670 H 1 UNK 0.0293 @BOND 1 11 10 1 2 2 1 1 3 10 9 ar 4 10 5 ar 5 9 8 ar 6 1 8 1 7 1 3 1 8 8 7 ar 9 5 4 1 10 5 6 ar 11 7 6 ar 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 4 20 1 21 6 21 1 22 11 22 1 23 11 23 1 24 11 24 1 @MOLECULE FDBF05340 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0366 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0113 3 C2 0.0230 -0.7230 1.1960 C.ar 1 UNK 0.0339 4 N 0.0360 -2.0490 1.1500 N.ar 1 UNK -0.2434 5 C3 0.0390 -2.6850 -0.0130 C.ar 1 UNK 0.1162 6 N1 0.0250 -2.0280 -1.1630 N.ar 1 UNK -0.2403 7 C4 0.0060 -0.7050 -1.1900 C.ar 1 UNK 0.0443 8 C5 -0.0100 0.0310 -2.5060 C.3 1 UNK -0.0220 9 H -0.0182 1.8543 1.0207 H 1 UNK 0.0279 10 H1 -0.8986 1.8507 -0.4886 H 1 UNK 0.0279 11 H2 0.8485 1.8739 -0.4964 H 1 UNK 0.0279 12 H3 0.0284 -0.2309 2.1031 H 1 UNK 0.0833 13 H4 0.0526 -3.7169 -0.0227 H 1 UNK 0.1047 14 H5 -0.0243 1.0854 -2.3248 H 1 UNK 0.0293 15 H6 -0.8821 -0.2476 -3.0599 H 1 UNK 0.0293 16 H7 0.8650 -0.2226 -3.0672 H 1 UNK 0.0293 @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 1 9 1 10 1 10 1 11 1 11 1 12 3 12 1 13 5 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF05341 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2560 -1.9840 -2.2460 C.ar 1 UNK 0.0346 2 N 3.9830 -2.9990 -1.7940 N.ar 1 UNK -0.2033 3 C1 5.2270 -2.8100 -1.3860 C.ar 1 UNK 0.3179 4 N1 5.7880 -1.6120 -1.4010 N.ar 1 UNK -0.2002 5 C2 5.1200 -0.5530 -1.8330 C.ar 1 UNK 0.0450 6 C3 3.8190 -0.7090 -2.2740 C.ar 1 UNK -0.0223 7 C4 5.7700 0.8060 -1.8440 C.3 1 UNK -0.0221 8 O 5.9430 -3.8690 -0.9370 O.3 1 UNK -0.4657 9 C5 5.2920 -5.1410 -0.9420 C.3 1 UNK 0.0819 10 H 2.2887 -2.1367 -2.5717 H 1 UNK 0.0832 11 H1 3.2771 0.0999 -2.6161 H 1 UNK 0.0651 12 H2 5.0786 1.5290 -2.2238 H 1 UNK 0.0293 13 H3 6.6386 0.7809 -2.4683 H 1 UNK 0.0293 14 H4 6.0544 1.0734 -0.8478 H 1 UNK 0.0293 15 H5 5.9619 -5.8860 -0.5663 H 1 UNK 0.0661 16 H6 5.0052 -5.3910 -1.9421 H 1 UNK 0.0661 17 H7 4.4214 -5.0985 -0.3214 H 1 UNK 0.0661 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 7 5 1 5 5 4 ar 6 2 3 ar 7 4 3 ar 8 3 8 1 9 9 8 1 10 1 10 1 11 6 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 FDBF05342 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2560 -1.9840 -2.2460 C.2 1 UNK 0.2898 2 N 3.9830 -2.9990 -1.7940 N.am 1 UNK 0.0662 3 C1 5.2270 -2.8100 -1.3860 C.2 1 UNK 0.5649 4 N1 5.7880 -1.6120 -1.4010 N.2 1 UNK -0.0136 5 C2 5.1200 -0.5530 -1.8330 C.2 1 UNK 0.0773 6 C3 3.8190 -0.7090 -2.2740 C.3 1 UNK 0.0721 7 C4 5.7700 0.8060 -1.8440 C.3 1 UNK -0.0217 8 O 5.9430 -3.8690 -0.9370 O.2 1 UNK -0.2887 9 C5 5.2920 -5.1410 -0.9420 C.3 1 UNK 0.1369 10 O1 1.9840 -2.1830 -2.6680 O.2 1 UNK -0.2691 11 H 3.2024 -0.0780 -1.6686 H 1 UNK 0.0422 12 H1 3.8640 -0.4651 -3.3149 H 1 UNK 0.0422 13 H2 5.0786 1.5290 -2.2238 H 1 UNK 0.0291 14 H3 6.6386 0.7809 -2.4683 H 1 UNK 0.0291 15 H4 6.0544 1.0734 -0.8478 H 1 UNK 0.0291 16 H5 5.9619 -5.8860 -0.5663 H 1 UNK 0.0714 17 H6 5.0052 -5.3910 -1.9421 H 1 UNK 0.0714 18 H7 4.4214 -5.0985 -0.3214 H 1 UNK 0.0714 @BOND 1 10 1 2 2 6 1 1 3 6 5 1 4 1 2 1 5 7 5 1 6 5 4 2 7 2 3 2 8 4 3 1 9 3 8 1 10 9 8 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF05343 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3720 -0.5110 0.0120 N.pl3 1 UNK -0.2355 2 C -2.0720 -0.7580 -1.2510 C.3 1 UNK 0.0553 3 C1 -1.8160 -2.1970 -1.7030 C.3 1 UNK -0.0361 4 C2 -2.0100 -0.7570 1.2160 C.2 1 UNK 0.4112 5 N1 -1.3630 -0.5280 2.3490 N.am 1 UNK -0.0031 6 C3 -1.9490 -0.7490 3.5190 C.2 1 UNK 0.3165 7 C4 -3.2540 -1.2370 3.5420 C.3 1 UNK 0.0959 8 C5 -3.8930 -1.4680 2.3380 C.2 1 UNK 0.1036 9 N2 -3.2510 -1.2210 1.2060 N.2 1 UNK -0.0827 10 C6 -5.3050 -1.9950 2.3140 C.3 1 UNK -0.0100 11 O -1.2850 -0.5080 4.6760 O.2 1 UNK -0.2537 12 H -0.4484 -0.1703 0.0047 H 1 UNK 0.2445 13 H1 -3.1224 -0.6095 -1.1116 H 1 UNK 0.0629 14 H2 -1.7119 -0.0805 -1.9968 H 1 UNK 0.0629 15 H3 -2.1761 -2.8745 -0.9572 H 1 UNK 0.0258 16 H4 -0.7656 -2.3455 -1.8424 H 1 UNK 0.0258 17 H5 -2.3273 -2.3774 -2.6255 H 1 UNK 0.0258 18 H6 -3.2346 -2.1659 4.0727 H 1 UNK 0.0449 19 H7 -3.8205 -0.4489 3.9923 H 1 UNK 0.0449 20 H8 -5.6261 -2.1085 1.2997 H 1 UNK 0.0303 21 H9 -5.9512 -1.3068 2.8178 H 1 UNK 0.0303 22 H10 -5.3400 -2.9437 2.8075 H 1 UNK 0.0303 @BOND 1 3 2 1 2 2 1 1 3 1 4 1 4 9 4 1 5 9 8 2 6 4 5 2 7 10 8 1 8 8 7 1 9 5 6 1 10 6 7 1 11 6 11 2 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 7 18 1 19 7 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF05344 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0359 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0578 3 N -1.3720 -0.5110 0.0120 N.pl3 1 UNK -0.2223 4 C2 -2.0720 -0.7580 -1.2510 C.3 1 UNK 0.0578 5 C3 -1.8160 -2.1970 -1.7030 C.3 1 UNK -0.0359 6 C4 -2.0100 -0.7570 1.2160 C.2 1 UNK 0.4135 7 N1 -1.3630 -0.5280 2.3490 N.am 1 UNK -0.0030 8 C5 -1.9490 -0.7490 3.5190 C.2 1 UNK 0.3165 9 C6 -3.2540 -1.2370 3.5420 C.3 1 UNK 0.0959 10 C7 -3.8930 -1.4680 2.3380 C.2 1 UNK 0.1036 11 N2 -3.2510 -1.2210 1.2060 N.2 1 UNK -0.0825 12 C8 -5.3050 -1.9950 2.3140 C.3 1 UNK -0.0100 13 O -1.2850 -0.5080 4.6760 O.2 1 UNK -0.2537 14 H 0.9848 1.8965 0.0027 H 1 UNK 0.0258 15 H1 -0.5202 1.8712 0.8901 H 1 UNK 0.0258 16 H2 -0.5362 1.8801 -0.8572 H 1 UNK 0.0258 17 H3 0.5192 -0.3582 0.8692 H 1 UNK 0.0631 18 H4 0.5033 -0.3493 -0.8780 H 1 UNK 0.0631 19 H5 -3.1224 -0.6095 -1.1116 H 1 UNK 0.0631 20 H6 -1.7119 -0.0805 -1.9968 H 1 UNK 0.0631 21 H7 -2.1761 -2.8745 -0.9572 H 1 UNK 0.0258 22 H8 -0.7656 -2.3455 -1.8424 H 1 UNK 0.0258 23 H9 -2.3273 -2.3774 -2.6255 H 1 UNK 0.0258 24 H10 -3.2346 -2.1659 4.0727 H 1 UNK 0.0449 25 H11 -3.8205 -0.4489 3.9923 H 1 UNK 0.0449 26 H12 -5.6261 -2.1085 1.2997 H 1 UNK 0.0303 27 H13 -5.9512 -1.3068 2.8178 H 1 UNK 0.0303 28 H14 -5.3400 -2.9437 2.8075 H 1 UNK 0.0303 @BOND 1 5 4 1 2 4 3 1 3 2 1 1 4 2 3 1 5 3 6 1 6 11 6 1 7 11 10 2 8 6 7 2 9 12 10 1 10 10 9 1 11 7 8 1 12 8 9 1 13 8 13 2 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 4 20 1 21 5 21 1 22 5 22 1 23 5 23 1 24 9 24 1 25 9 25 1 26 12 26 1 27 12 27 1 28 12 28 1 @MOLECULE FDBF05345 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0215 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.1235 3 O 0.6940 -0.4720 1.1610 O.3 1 UNK -0.4815 4 C2 2.0420 -0.3090 1.1840 C.ar 1 UNK 0.1323 5 C3 2.7550 -0.3980 -0.0200 C.ar 1 UNK 0.0168 6 C4 2.0030 -0.6670 -1.2640 C.2 1 UNK -0.0513 7 C5 0.6840 -0.4850 -1.2520 C.2 1 UNK -0.0409 8 C6 4.1370 -0.2330 -0.0280 C.ar 1 UNK -0.0477 9 C7 4.8020 0.0190 1.1590 C.ar 1 UNK -0.0192 10 C8 4.0920 0.1060 2.3540 C.ar 1 UNK 0.1236 11 C9 2.7140 -0.0580 2.3650 C.ar 1 UNK 0.0224 12 C10 -1.4350 -0.5280 0.0260 C.3 1 UNK -0.0215 13 O1 4.7530 0.3520 3.5160 O.3 1 UNK -0.4950 14 C11 3.9650 0.4290 4.7060 C.3 1 UNK 0.0788 15 H -0.5367 1.8801 -0.8569 H 1 UNK 0.0271 16 H1 0.9848 1.8965 0.0022 H 1 UNK 0.0271 17 H2 -0.5198 1.8712 0.8903 H 1 UNK 0.0271 18 H3 2.4867 -0.9868 -2.1177 H 1 UNK 0.0623 19 H4 0.1292 -0.6734 -2.1015 H 1 UNK 0.0611 20 H5 4.6625 -0.2982 -0.9138 H 1 UNK 0.0626 21 H6 5.8266 0.1428 1.1588 H 1 UNK 0.0654 22 H7 2.1924 0.0073 3.2531 H 1 UNK 0.0691 23 H8 -1.9563 -0.1793 -0.8409 H 1 UNK 0.0271 24 H9 -1.9293 -0.1733 0.9062 H 1 UNK 0.0271 25 H10 -1.4245 -1.5979 0.0295 H 1 UNK 0.0271 26 H11 4.6016 0.6254 5.5433 H 1 UNK 0.0660 27 H12 3.4543 -0.4992 4.8563 H 1 UNK 0.0660 28 H13 3.2492 1.2184 4.6093 H 1 UNK 0.0660 @BOND 1 6 7 2 2 6 5 1 3 7 2 1 4 8 5 ar 5 8 9 ar 6 5 4 ar 7 2 1 1 8 2 12 1 9 2 3 1 10 9 10 ar 11 3 4 1 12 4 11 ar 13 10 11 ar 14 10 13 1 15 13 14 1 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 11 22 1 24 12 23 1 25 12 24 1 26 12 25 1 27 14 26 1 28 14 27 1 29 14 28 1 @MOLECULE FDBF05346 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4980 -1.8490 0.0060 C.ar 1 UNK 0.1204 2 C1 -2.7800 -2.3940 0.0160 C.ar 1 UNK -0.0194 3 C2 -2.9510 -3.7680 0.0040 C.ar 1 UNK -0.0477 4 C3 -1.8350 -4.5980 -0.0050 C.ar 1 UNK 0.0168 5 C4 -0.5450 -4.0470 -0.0090 C.ar 1 UNK 0.1323 6 C5 -0.3840 -2.6750 -0.0030 C.ar 1 UNK 0.0222 7 O 0.5250 -4.8840 -0.0170 O.3 1 UNK -0.4815 8 C6 0.3880 -6.1210 0.6830 C.3 1 UNK 0.1235 9 C7 -0.9040 -6.8000 0.3110 C.2 1 UNK -0.0409 10 C8 -1.9700 -6.0710 -0.0120 C.2 1 UNK -0.0513 11 C9 0.4020 -5.8530 2.1890 C.3 1 UNK -0.0215 12 C10 1.5600 -7.0360 0.3220 C.3 1 UNK -0.0215 13 O1 -1.3390 -0.4990 0.0120 O.3 1 UNK -0.5066 14 H -3.6038 -1.7726 0.0324 H 1 UNK 0.0654 15 H1 -3.9000 -4.1734 0.0017 H 1 UNK 0.0626 16 H2 0.5633 -2.2655 -0.0052 H 1 UNK 0.0691 17 H3 -0.9628 -7.8303 0.3065 H 1 UNK 0.0611 18 H4 -2.8651 -6.5207 -0.2602 H 1 UNK 0.0623 19 H5 -0.4166 -5.2132 2.4450 H 1 UNK 0.0271 20 H6 1.3228 -5.3792 2.4584 H 1 UNK 0.0271 21 H7 0.3095 -6.7791 2.7169 H 1 UNK 0.0271 22 H8 1.5533 -7.2256 -0.7310 H 1 UNK 0.0271 23 H9 1.4665 -7.9611 0.8516 H 1 UNK 0.0271 24 H10 2.4798 -6.5612 0.5930 H 1 UNK 0.0271 25 H11 -0.4783 -0.1286 0.0053 H 1 UNK 0.2921 @BOND 1 7 5 1 2 7 8 1 3 10 4 1 4 10 9 2 5 5 4 ar 6 5 6 ar 7 4 3 ar 8 6 1 ar 9 3 2 ar 10 1 13 1 11 1 2 ar 12 9 8 1 13 12 8 1 14 8 11 1 15 2 14 1 16 3 15 1 17 6 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 26 13 25 1 @MOLECULE FDBF05347 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4980 -1.8490 0.0060 C.ar 1 UNK -0.0165 2 C1 -2.7800 -2.3940 0.0160 C.ar 1 UNK 0.1209 3 C2 -2.9510 -3.7680 0.0040 C.ar 1 UNK -0.0093 4 C3 -1.8350 -4.5980 -0.0050 C.ar 1 UNK 0.0200 5 C4 -0.5450 -4.0470 -0.0090 C.ar 1 UNK 0.1291 6 C5 -0.3840 -2.6750 -0.0030 C.ar 1 UNK -0.0159 7 O 0.5250 -4.8840 -0.0170 O.3 1 UNK -0.4816 8 C6 0.3880 -6.1210 0.6830 C.3 1 UNK 0.1235 9 C7 -0.9040 -6.8000 0.3110 C.2 1 UNK -0.0409 10 C8 -1.9700 -6.0710 -0.0120 C.2 1 UNK -0.0512 11 C9 0.4020 -5.8530 2.1890 C.3 1 UNK -0.0215 12 C10 1.5600 -7.0360 0.3220 C.3 1 UNK -0.0215 13 O1 -3.8660 -1.5750 0.0250 O.3 1 UNK -0.4951 14 C11 -5.1510 -2.2010 0.0210 C.3 1 UNK 0.0788 15 H -1.3765 -0.8242 0.0053 H 1 UNK 0.0655 16 H1 -3.9000 -4.1734 0.0017 H 1 UNK 0.0661 17 H2 0.5633 -2.2655 -0.0052 H 1 UNK 0.0655 18 H3 -0.9628 -7.8303 0.3065 H 1 UNK 0.0611 19 H4 -2.8651 -6.5207 -0.2602 H 1 UNK 0.0623 20 H5 -0.4166 -5.2132 2.4450 H 1 UNK 0.0271 21 H6 1.3228 -5.3792 2.4584 H 1 UNK 0.0271 22 H7 0.3095 -6.7791 2.7169 H 1 UNK 0.0271 23 H8 1.5533 -7.2256 -0.7310 H 1 UNK 0.0271 24 H9 1.4665 -7.9611 0.8516 H 1 UNK 0.0271 25 H10 2.4798 -6.5612 0.5930 H 1 UNK 0.0271 26 H11 -5.9135 -1.4503 0.0289 H 1 UNK 0.0660 27 H12 -5.2495 -2.8187 0.8892 H 1 UNK 0.0660 28 H13 -5.2519 -2.8026 -0.8581 H 1 UNK 0.0660 @BOND 1 7 5 1 2 7 8 1 3 10 4 1 4 10 9 2 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 2 13 1 12 14 13 1 13 9 8 1 14 12 8 1 15 8 11 1 16 1 15 1 17 3 16 1 18 6 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 27 14 26 1 28 14 27 1 29 14 28 1 @MOLECULE FDBF05348 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4980 -1.8490 0.0060 C.ar 1 UNK 0.1620 2 C1 -2.7800 -2.3940 0.0160 C.ar 1 UNK 0.1621 3 C2 -2.9510 -3.7680 0.0040 C.ar 1 UNK -0.0057 4 C3 -1.8350 -4.5980 -0.0050 C.ar 1 UNK 0.0202 5 C4 -0.5450 -4.0470 -0.0090 C.ar 1 UNK 0.1325 6 C5 -0.3840 -2.6750 -0.0030 C.ar 1 UNK 0.0258 7 O 0.5250 -4.8840 -0.0170 O.3 1 UNK -0.4815 8 C6 0.3880 -6.1210 0.6830 C.3 1 UNK 0.1235 9 C7 -0.9040 -6.8000 0.3110 C.2 1 UNK -0.0409 10 C8 -1.9700 -6.0710 -0.0120 C.2 1 UNK -0.0512 11 C9 0.4020 -5.8530 2.1890 C.3 1 UNK -0.0215 12 C10 1.5600 -7.0360 0.3220 C.3 1 UNK -0.0215 13 O1 -3.8660 -1.5750 0.0250 O.3 1 UNK -0.4914 14 C11 -5.1510 -2.2010 0.0210 C.3 1 UNK 0.0790 15 O2 -1.3390 -0.4990 0.0120 O.3 1 UNK -0.5032 16 H -3.9000 -4.1734 0.0017 H 1 UNK 0.0662 17 H1 0.5633 -2.2655 -0.0052 H 1 UNK 0.0692 18 H2 -0.9628 -7.8303 0.3065 H 1 UNK 0.0611 19 H3 -2.8651 -6.5207 -0.2602 H 1 UNK 0.0623 20 H4 -0.4166 -5.2132 2.4450 H 1 UNK 0.0271 21 H5 1.3228 -5.3792 2.4584 H 1 UNK 0.0271 22 H6 0.3095 -6.7791 2.7169 H 1 UNK 0.0271 23 H7 1.5533 -7.2256 -0.7310 H 1 UNK 0.0271 24 H8 1.4665 -7.9611 0.8516 H 1 UNK 0.0271 25 H9 2.4798 -6.5612 0.5930 H 1 UNK 0.0271 26 H10 -5.9135 -1.4503 0.0289 H 1 UNK 0.0660 27 H11 -5.2495 -2.8187 0.8892 H 1 UNK 0.0660 28 H12 -5.2519 -2.8026 -0.8581 H 1 UNK 0.0660 29 H13 -0.4783 -0.1286 0.0053 H 1 UNK 0.2923 @BOND 1 7 5 1 2 7 8 1 3 10 4 1 4 10 9 2 5 5 4 ar 6 5 6 ar 7 4 3 ar 8 6 1 ar 9 3 2 ar 10 1 15 1 11 1 2 ar 12 2 13 1 13 14 13 1 14 9 8 1 15 12 8 1 16 8 11 1 17 3 16 1 18 6 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 27 14 26 1 28 14 27 1 29 14 28 1 30 15 29 1 @MOLECULE FDBF05349 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4980 -1.8490 0.0060 C.ar 1 UNK -0.0583 2 C1 -2.7800 -2.3940 0.0160 C.ar 1 UNK -0.0610 3 C2 -2.9510 -3.7680 0.0040 C.ar 1 UNK -0.0511 4 C3 -1.8350 -4.5980 -0.0050 C.ar 1 UNK 0.0165 5 C4 -0.5450 -4.0470 -0.0090 C.ar 1 UNK 0.1288 6 C5 -0.3840 -2.6750 -0.0030 C.ar 1 UNK -0.0193 7 O 0.5250 -4.8840 -0.0170 O.3 1 UNK -0.4816 8 C6 0.3880 -6.1210 0.6830 C.3 1 UNK 0.1235 9 C7 -0.9040 -6.8000 0.3110 C.2 1 UNK -0.0409 10 C8 -1.9700 -6.0710 -0.0120 C.2 1 UNK -0.0513 11 C9 0.4020 -5.8530 2.1890 C.3 1 UNK -0.0215 12 C10 1.5600 -7.0360 0.3220 C.3 1 UNK -0.0215 13 H -1.3765 -0.8242 0.0053 H 1 UNK 0.0619 14 H1 -3.6038 -1.7726 0.0324 H 1 UNK 0.0618 15 H2 -3.9000 -4.1734 0.0017 H 1 UNK 0.0625 16 H3 0.5633 -2.2655 -0.0052 H 1 UNK 0.0654 17 H4 -0.9628 -7.8303 0.3065 H 1 UNK 0.0611 18 H5 -2.8651 -6.5207 -0.2602 H 1 UNK 0.0623 19 H6 -0.4166 -5.2132 2.4450 H 1 UNK 0.0271 20 H7 1.3228 -5.3792 2.4584 H 1 UNK 0.0271 21 H8 0.3095 -6.7791 2.7169 H 1 UNK 0.0271 22 H9 1.5533 -7.2256 -0.7310 H 1 UNK 0.0271 23 H10 1.4665 -7.9611 0.8516 H 1 UNK 0.0271 24 H11 2.4798 -6.5612 0.5930 H 1 UNK 0.0271 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 10 1 7 5 6 ar 8 5 7 1 9 7 8 1 10 8 9 1 11 8 11 1 12 8 12 1 13 9 10 2 14 1 13 1 15 2 14 1 16 3 15 1 17 6 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 FDBF05350 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6880 -0.4760 -1.2030 N.am 1 UNK -0.2547 2 C 2.0190 -0.6830 -1.1840 C.2 1 UNK 0.2163 3 O 2.5870 -1.0740 -2.1820 O.2 1 UNK -0.2757 4 C1 2.8030 -0.4280 0.0780 C.3 1 UNK 0.0126 5 C2 -0.0350 -0.7120 -2.3660 C.ar 1 UNK 0.2217 6 N1 -1.3420 -0.5030 -2.3670 N.ar 1 UNK -0.2226 7 C3 -2.0600 -0.7130 -3.4640 C.ar 1 UNK 0.0329 8 C4 -1.4200 -1.1680 -4.6160 C.ar 1 UNK -0.0224 9 C5 -0.0540 -1.3780 -4.5720 C.ar 1 UNK 0.0433 10 N2 0.6010 -1.1430 -3.4450 N.ar 1 UNK -0.2194 11 C6 0.6810 -1.8700 -5.7920 C.3 1 UNK -0.0222 12 H 0.2276 -0.1576 -0.3931 H 1 UNK 0.1577 13 H1 3.8365 -0.6451 -0.0942 H 1 UNK 0.0323 14 H2 2.4323 -1.0558 0.8612 H 1 UNK 0.0323 15 H3 2.6966 0.5979 0.3628 H 1 UNK 0.0323 16 H4 -3.0777 -0.5418 -3.4639 H 1 UNK 0.0831 17 H5 -1.9535 -1.3440 -5.4817 H 1 UNK 0.0651 18 H6 -0.0116 -2.0009 -6.5970 H 1 UNK 0.0293 19 H7 1.1524 -2.8049 -5.5715 H 1 UNK 0.0293 20 H8 1.4241 -1.1536 -6.0738 H 1 UNK 0.0293 @BOND 1 11 9 1 2 8 9 ar 3 8 7 ar 4 9 10 ar 5 7 6 ar 6 10 5 ar 7 6 5 ar 8 5 1 1 9 3 2 2 10 1 2 am 11 2 4 1 12 1 12 1 13 4 13 1 14 4 14 1 15 4 15 1 16 7 16 1 17 8 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF05351 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0488 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0197 3 N 0.6880 -0.4760 -1.2030 N.am 1 UNK -0.2408 4 C2 2.0190 -0.6830 -1.1840 C.2 1 UNK 0.2188 5 O 2.5870 -1.0740 -2.1820 O.2 1 UNK -0.2755 6 C3 2.8030 -0.4280 0.0780 C.3 1 UNK 0.0128 7 C4 -0.0350 -0.7120 -2.3660 C.ar 1 UNK 0.2244 8 N1 -1.3420 -0.5030 -2.3670 N.ar 1 UNK -0.2224 9 C5 -2.0600 -0.7130 -3.4640 C.ar 1 UNK 0.0329 10 C6 -1.4200 -1.1680 -4.6160 C.ar 1 UNK -0.0224 11 C7 -0.0540 -1.3780 -4.5720 C.ar 1 UNK 0.0433 12 N2 0.6010 -1.1430 -3.4450 N.ar 1 UNK -0.2193 13 C8 0.6810 -1.8700 -5.7920 C.3 1 UNK -0.0222 14 H -0.5201 1.8712 0.8901 H 1 UNK 0.0245 15 H1 -0.5364 1.8801 -0.8571 H 1 UNK 0.0245 16 H2 0.9848 1.8965 0.0025 H 1 UNK 0.0245 17 H3 0.5194 -0.3582 0.8690 H 1 UNK 0.0467 18 H4 -1.0017 -0.3748 0.0097 H 1 UNK 0.0467 19 H5 3.8365 -0.6451 -0.0942 H 1 UNK 0.0323 20 H6 2.4323 -1.0558 0.8612 H 1 UNK 0.0323 21 H7 2.6966 0.5979 0.3628 H 1 UNK 0.0323 22 H8 -3.0777 -0.5418 -3.4639 H 1 UNK 0.0831 23 H9 -1.9535 -1.3440 -5.4817 H 1 UNK 0.0651 24 H10 -0.0116 -2.0009 -6.5970 H 1 UNK 0.0293 25 H11 1.1524 -2.8049 -5.5715 H 1 UNK 0.0293 26 H12 1.4241 -1.1536 -6.0738 H 1 UNK 0.0293 @BOND 1 13 11 1 2 10 11 ar 3 10 9 ar 4 11 12 ar 5 9 8 ar 6 12 7 ar 7 8 7 ar 8 7 3 1 9 5 4 2 10 3 4 am 11 3 2 1 12 4 6 1 13 2 1 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 6 19 1 20 6 20 1 21 6 21 1 22 9 22 1 23 10 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBF05352 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -5.1610 -3.1960 C.ar 1 UNK -0.0617 2 C1 2.8640 -5.6730 -3.1580 C.ar 1 UNK -0.0607 3 C2 3.3090 -6.4980 -4.1720 C.ar 1 UNK -0.0483 4 C3 2.4700 -6.8060 -5.2360 C.ar 1 UNK 0.0076 5 C4 1.1820 -6.2880 -5.2750 C.ar 1 UNK -0.0483 6 C5 0.7370 -5.4680 -4.2570 C.ar 1 UNK -0.0607 7 S 3.0390 -7.8540 -6.5330 S.3 1 UNK -0.1286 8 C6 4.7340 -8.2500 -6.0230 C.3 1 UNK -0.0135 9 H 1.2398 -4.5512 -2.4339 H 1 UNK 0.0618 10 H1 3.4900 -5.4373 -2.3721 H 1 UNK 0.0618 11 H2 4.2648 -6.8859 -4.1396 H 1 UNK 0.0629 12 H3 0.5577 -6.5158 -6.0645 H 1 UNK 0.0629 13 H4 -0.2202 -5.0833 -4.2860 H 1 UNK 0.0618 14 H5 5.1843 -8.8929 -6.7502 H 1 UNK 0.0344 15 H6 4.7148 -8.7435 -5.0738 H 1 UNK 0.0344 16 H7 5.3029 -7.3472 -5.9441 H 1 UNK 0.0344 @BOND 1 7 8 1 2 7 4 1 3 5 4 ar 4 5 6 ar 5 4 3 ar 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 5 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF05353 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.3900 0.6170 -1.6860 C.ar 1 UNK 0.1022 2 O 9.2280 0.9970 -0.4080 O.2 1 UNK -0.4651 3 C1 8.1670 1.8150 -0.3160 C.ar 1 UNK 0.1022 4 C2 7.6310 1.9580 -1.5410 C.ar 1 UNK -0.0207 5 C3 8.4200 1.1850 -2.4250 C.ar 1 UNK -0.0207 6 C4 7.6580 2.4580 0.9490 C.3 1 UNK -0.0064 7 C5 10.4700 -0.2970 -2.2040 C.3 1 UNK -0.0064 8 H 6.8035 2.5228 -1.7886 H 1 UNK 0.0652 9 H1 8.2786 1.0775 -3.4416 H 1 UNK 0.0652 10 H2 6.8007 3.0576 0.7243 H 1 UNK 0.0308 11 H3 8.4247 3.0751 1.3689 H 1 UNK 0.0308 12 H4 7.3873 1.6977 1.6516 H 1 UNK 0.0308 13 H5 10.3538 -0.4237 -3.2601 H 1 UNK 0.0308 14 H6 10.3945 -1.2484 -1.7202 H 1 UNK 0.0308 15 H7 11.4287 0.1320 -1.9996 H 1 UNK 0.0308 @BOND 1 5 1 ar 2 5 4 ar 3 7 1 1 4 1 2 ar 5 4 3 ar 6 2 3 ar 7 3 6 1 8 4 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 FDBF05354 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4230 2.7820 -1.9030 C.3 1 UNK 0.1204 2 O 6.1710 2.6710 -3.3290 O.3 1 UNK -0.4620 3 C1 5.1220 3.3510 -3.8170 C.2 1 UNK 0.2946 4 O1 4.4360 4.0170 -3.0770 O.2 1 UNK -0.2546 5 C2 9.3900 0.6170 -1.6860 C.ar 1 UNK 0.0924 6 O2 9.2280 0.9970 -0.4080 O.2 1 UNK -0.4677 7 C3 8.1670 1.8150 -0.3160 C.ar 1 UNK 0.1082 8 C4 7.6310 1.9580 -1.5410 C.ar 1 UNK 0.0303 9 C5 8.4200 1.1850 -2.4250 C.ar 1 UNK -0.0172 10 C6 7.6580 2.4580 0.9490 C.3 1 UNK -0.0060 11 H 5.5721 2.4246 -1.3615 H 1 UNK 0.0750 12 H1 6.6015 3.8065 -1.6510 H 1 UNK 0.0750 13 H2 4.9009 3.3054 -4.8240 H 1 UNK 0.1512 14 H3 10.1328 -0.0053 -2.0409 H 1 UNK 0.1029 15 H4 8.2786 1.0775 -3.4416 H 1 UNK 0.0653 16 H5 6.8007 3.0576 0.7243 H 1 UNK 0.0308 17 H6 8.4247 3.0751 1.3689 H 1 UNK 0.0308 18 H7 7.3873 1.6977 1.6516 H 1 UNK 0.0308 @BOND 1 3 2 1 2 3 4 2 3 2 1 1 4 9 5 ar 5 9 8 ar 6 1 8 1 7 5 6 ar 8 8 7 ar 9 6 7 ar 10 7 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 5 14 1 15 9 15 1 16 10 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF05355 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.3900 0.6170 -1.6860 C.ar 1 UNK 0.1169 2 O 9.2280 0.9970 -0.4080 O.2 1 UNK -0.4639 3 C1 8.1670 1.8150 -0.3160 C.ar 1 UNK 0.1022 4 C2 7.6310 1.9580 -1.5410 C.ar 1 UNK -0.0207 5 C3 8.4200 1.1850 -2.4250 C.ar 1 UNK -0.0195 6 C4 7.6580 2.4580 0.9490 C.3 1 UNK -0.0064 7 C5 10.4700 -0.2970 -2.2040 C.3 1 UNK 0.0669 8 C6 12.5780 1.1390 -2.9080 C.1 1 UNK -0.1187 9 C7 11.6430 0.5020 -2.5950 C.1 1 UNK -0.0978 10 H 6.8035 2.5228 -1.7886 H 1 UNK 0.0652 11 H1 8.2786 1.0775 -3.4416 H 1 UNK 0.0652 12 H2 6.8007 3.0576 0.7243 H 1 UNK 0.0308 13 H3 8.4247 3.0751 1.3689 H 1 UNK 0.0308 14 H4 7.3873 1.6977 1.6516 H 1 UNK 0.0308 15 H5 10.7494 -0.9893 -1.4375 H 1 UNK 0.0477 16 H6 10.1050 -0.8345 -3.0542 H 1 UNK 0.0477 17 H7 13.3697 1.6784 -3.1730 H 1 UNK 0.1228 @BOND 1 8 9 3 2 9 7 1 3 5 1 ar 4 5 4 ar 5 7 1 1 6 1 2 ar 7 4 3 ar 8 2 3 ar 9 3 6 1 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 @MOLECULE FDBF05356 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4230 2.7820 -1.9030 C.3 1 UNK 0.1204 2 O 6.1710 2.6710 -3.3290 O.3 1 UNK -0.4620 3 C1 5.1220 3.3510 -3.8170 C.2 1 UNK 0.2946 4 O1 4.4360 4.0170 -3.0770 O.2 1 UNK -0.2546 5 C2 9.3900 0.6170 -1.6860 C.ar 1 UNK 0.1026 6 O2 9.2280 0.9970 -0.4080 O.2 1 UNK -0.4647 7 C3 8.1670 1.8150 -0.3160 C.ar 1 UNK 0.1086 8 C4 7.6310 1.9580 -1.5410 C.ar 1 UNK 0.0306 9 C5 8.4200 1.1850 -2.4250 C.ar 1 UNK -0.0143 10 C6 7.6580 2.4580 0.9490 C.3 1 UNK -0.0060 11 C7 10.4700 -0.2970 -2.2040 C.3 1 UNK -0.0064 12 H 5.5721 2.4246 -1.3615 H 1 UNK 0.0750 13 H1 6.6015 3.8065 -1.6510 H 1 UNK 0.0750 14 H2 4.9009 3.3054 -4.8240 H 1 UNK 0.1512 15 H3 8.2786 1.0775 -3.4416 H 1 UNK 0.0656 16 H4 6.8007 3.0576 0.7243 H 1 UNK 0.0308 17 H5 8.4247 3.0751 1.3689 H 1 UNK 0.0308 18 H6 7.3873 1.6977 1.6516 H 1 UNK 0.0308 19 H7 10.3538 -0.4237 -3.2601 H 1 UNK 0.0308 20 H8 10.3945 -1.2484 -1.7202 H 1 UNK 0.0308 21 H9 11.4287 0.1320 -1.9996 H 1 UNK 0.0308 @BOND 1 3 2 1 2 3 4 2 3 2 1 1 4 9 5 ar 5 9 8 ar 6 11 5 1 7 1 8 1 8 5 6 ar 9 8 7 ar 10 6 7 ar 11 7 10 1 12 1 12 1 13 1 13 1 14 3 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 FDBF05357 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6640 -6.6430 0.2890 C.3 1 UNK 0.0978 2 C1 6.6860 -5.9530 1.1950 C.3 1 UNK -0.0280 3 C2 5.2430 -7.9730 0.9150 C.3 1 UNK -0.0280 4 C3 3.3810 -3.2810 -2.1870 C.2 1 UNK -0.0804 5 C4 3.4260 -4.0640 -1.0940 C.2 1 UNK 0.0183 6 C5 4.5300 -4.9260 -0.8870 C.2 1 UNK 0.3319 7 O 5.4890 -4.8770 -1.6330 O.2 1 UNK -0.2456 8 O1 4.5170 -5.8030 0.1390 O.3 1 UNK -0.4588 9 C6 4.4100 -3.4460 -3.2760 C.3 1 UNK -0.0463 10 H 6.1024 -6.8235 -0.6702 H 1 UNK 0.0728 11 H1 6.2477 -5.7725 2.1543 H 1 UNK 0.0265 12 H2 6.9804 -5.0224 0.7565 H 1 UNK 0.0265 13 H3 7.5445 -6.5816 1.3077 H 1 UNK 0.0265 14 H4 4.8046 -7.7928 1.8743 H 1 UNK 0.0265 15 H5 6.1014 -8.6018 1.0276 H 1 UNK 0.0265 16 H6 4.5284 -8.4552 0.2812 H 1 UNK 0.0265 17 H7 2.6416 -2.5670 -2.2799 H 1 UNK 0.0571 18 H8 2.6564 -4.0364 -0.4069 H 1 UNK 0.0685 19 H9 5.0905 -4.2271 -3.0083 H 1 UNK 0.0272 20 H10 4.9490 -2.5299 -3.3991 H 1 UNK 0.0272 21 H11 3.9209 -3.6981 -4.1937 H 1 UNK 0.0272 @BOND 1 9 4 1 2 4 5 2 3 7 6 2 4 5 6 1 5 6 8 1 6 8 1 1 7 1 3 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 5 18 1 18 9 19 1 19 9 20 1 20 9 21 1 @MOLECULE FDBF05358 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.4150 -2.3490 -2.3090 O.2 1 UNK -0.2929 2 C 5.6640 -6.6430 0.2890 C.3 1 UNK 0.0924 3 C1 6.6860 -5.9530 1.1950 C.3 1 UNK -0.0281 4 C2 5.2430 -7.9730 0.9150 C.3 1 UNK -0.0281 5 C3 3.3810 -3.2810 -2.1870 C.2 1 UNK 0.1549 6 C4 3.4260 -4.0640 -1.0940 C.2 1 UNK 0.0021 7 C5 4.5300 -4.9260 -0.8870 C.2 1 UNK 0.0205 8 O1 5.4890 -4.8770 -1.6330 O.3 1 UNK -0.8007 9 O2 4.5170 -5.8030 0.1390 O.2 1 UNK -0.5095 10 C6 4.4100 -3.4460 -3.2760 C.3 1 UNK -0.0019 11 H 6.1024 -6.8235 -0.6702 H 1 UNK 0.0726 12 H1 6.2477 -5.7725 2.1543 H 1 UNK 0.0265 13 H2 6.9804 -5.0224 0.7565 H 1 UNK 0.0265 14 H3 7.5445 -6.5816 1.3077 H 1 UNK 0.0265 15 H4 4.8046 -7.7928 1.8743 H 1 UNK 0.0265 16 H5 6.1014 -8.6018 1.0276 H 1 UNK 0.0265 17 H6 4.5284 -8.4552 0.2812 H 1 UNK 0.0265 18 H7 2.6564 -4.0364 -0.4069 H 1 UNK 0.0672 19 H8 4.2164 -2.7430 -4.0591 H 1 UNK 0.0309 20 H9 4.3579 -4.4401 -3.6682 H 1 UNK 0.0309 21 H10 5.3861 -3.2720 -2.8737 H 1 UNK 0.0309 @BOND 1 10 5 1 2 1 5 2 3 5 6 0 4 8 7 0 5 6 7 2 6 7 9 1 7 9 2 1 8 2 4 1 9 2 3 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 10 19 1 19 10 20 1 20 10 21 1 @MOLECULE FDBF05359 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0390 1.4810 0.0520 C.3 1 UNK -0.0281 2 C1 -0.0080 -0.0490 0.0150 C.3 1 UNK 0.0946 3 C2 -1.4400 -0.5880 0.0150 C.3 1 UNK -0.0281 4 O 0.6650 -0.4830 -1.1690 O.3 1 UNK -0.4894 5 C3 2.0220 -0.5620 -1.1140 C.ar 1 UNK 0.1209 6 C4 2.7330 -1.0910 -2.1860 C.ar 1 UNK -0.0199 7 C5 4.1160 -1.1640 -2.1280 C.ar 1 UNK -0.0583 8 C6 4.7840 -0.7220 -1.0020 C.ar 1 UNK -0.0615 9 C7 4.0770 -0.2010 0.0660 C.ar 1 UNK -0.0583 10 C8 2.6980 -0.1200 0.0120 C.ar 1 UNK -0.0199 11 H 0.9623 1.8581 0.0520 H 1 UNK 0.0265 12 H1 -0.5426 1.8062 0.9383 H 1 UNK 0.0265 13 H2 -0.5584 1.8481 -0.8084 H 1 UNK 0.0265 14 H3 0.5112 -0.4166 0.8753 H 1 UNK 0.0727 15 H4 -1.9594 -0.2205 -0.8453 H 1 UNK 0.0265 16 H5 -1.9434 -0.2630 0.9014 H 1 UNK 0.0265 17 H6 -1.4186 -1.6575 -0.0112 H 1 UNK 0.0265 18 H7 2.2320 -1.4284 -3.0228 H 1 UNK 0.0654 19 H8 4.6466 -1.5483 -2.9254 H 1 UNK 0.0619 20 H9 5.8134 -0.7809 -0.9581 H 1 UNK 0.0618 21 H10 4.5797 0.1280 0.9051 H 1 UNK 0.0619 22 H11 2.1722 0.2695 0.8100 H 1 UNK 0.0654 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 4 5 1 5 4 2 1 6 5 10 ar 7 8 9 ar 8 10 9 ar 9 2 3 1 10 2 1 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 3 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF05360 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3970 -2.6620 -1.7190 C.3 1 UNK 0.0122 2 C1 1.7720 -3.4040 -0.4620 C.2 1 UNK 0.2101 3 N 0.9380 -4.2300 0.0730 N.am 1 UNK -0.3132 4 O 2.9810 -3.2040 0.1040 O.2 1 UNK -0.2761 5 C2 1.3600 -5.0730 1.1950 C.3 1 UNK 0.0175 6 C3 0.3350 -4.9660 2.3260 C.3 1 UNK -0.0469 7 C4 1.4580 -6.5280 0.7320 C.3 1 UNK -0.0469 8 H 0.4099 -2.9455 -2.0195 H 1 UNK 0.0322 9 H1 2.0903 -2.9051 -2.4969 H 1 UNK 0.0322 10 H2 1.4245 -1.6086 -1.5330 H 1 UNK 0.0322 11 H3 0.0183 -4.2940 -0.2723 H 1 UNK 0.1489 12 H4 2.3160 -4.7459 1.5470 H 1 UNK 0.0493 13 H5 -0.6207 -5.2932 1.9733 H 1 UNK 0.0247 14 H6 0.2664 -3.9486 2.6501 H 1 UNK 0.0247 15 H7 0.6426 -5.5814 3.1455 H 1 UNK 0.0247 16 H8 0.5021 -6.8554 0.3799 H 1 UNK 0.0247 17 H9 1.7661 -7.1431 1.5515 H 1 UNK 0.0247 18 H10 2.1744 -6.6030 -0.0593 H 1 UNK 0.0247 @BOND 1 1 2 1 2 2 3 am 3 2 4 2 4 3 5 1 5 7 5 1 6 5 6 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 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF05361 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8590 -4.4290 0.5940 C.3 1 UNK -0.0397 2 C1 3.5510 -1.8750 -0.1160 C.ar 1 UNK -0.0262 3 C2 4.6990 -2.6540 -0.0260 C.ar 1 UNK 0.1234 4 C3 4.5970 -4.0000 0.2720 C.ar 1 UNK -0.0262 5 C4 3.3540 -4.5730 0.4710 C.ar 1 UNK -0.0561 6 C5 2.2110 -3.8010 0.3770 C.ar 1 UNK -0.0503 7 C6 2.3070 -2.4540 0.0840 C.ar 1 UNK -0.0561 8 F 5.9130 -2.0940 -0.2200 F 1 UNK -0.2055 9 H 0.0981 -3.6850 0.4824 H 1 UNK 0.0278 10 H1 0.8118 -4.8424 1.5798 H 1 UNK 0.0278 11 H2 0.7068 -5.2057 -0.1261 H 1 UNK 0.0278 12 H3 3.6245 -0.8683 -0.3311 H 1 UNK 0.0646 13 H4 5.4489 -4.5777 0.3460 H 1 UNK 0.0646 14 H5 3.2796 -5.5787 0.6901 H 1 UNK 0.0621 15 H6 1.4529 -1.8790 0.0140 H 1 UNK 0.0621 @BOND 1 8 3 1 2 2 3 ar 3 2 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 4 13 1 14 5 14 1 15 7 15 1 @MOLECULE FDBF05362 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9550 -6.7670 -1.6330 C.3 1 UNK -0.0439 2 C1 -2.9110 -8.0880 -0.8620 C.3 1 UNK -0.0502 3 C2 -3.1720 -8.0910 -2.3690 C.3 1 UNK -0.0502 4 C3 -1.6290 -6.0400 -1.8640 C.3 1 UNK -0.0624 5 H -3.5044 -5.8536 -1.5396 H 1 UNK 0.0298 6 H1 -1.9809 -8.4534 -0.4794 H 1 UNK 0.0268 7 H2 -3.4178 -8.4814 -0.0057 H 1 UNK 0.0268 8 H3 -2.4245 -8.4585 -3.0407 H 1 UNK 0.0268 9 H4 -3.9370 -8.4873 -3.0035 H 1 UNK 0.0268 10 H5 -0.8472 -6.7581 -1.9980 H 1 UNK 0.0232 11 H6 -1.4071 -5.4250 -1.0170 H 1 UNK 0.0232 12 H7 -1.7052 -5.4284 -2.7386 H 1 UNK 0.0232 @BOND 1 3 1 1 2 3 2 1 3 4 1 1 4 1 2 1 5 1 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 4 12 1 @MOLECULE FDBF05363 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0580 -5.5800 -0.5210 C.3 1 UNK -0.0650 2 C1 -2.9550 -6.7670 -1.6330 C.3 1 UNK -0.0413 3 C2 -2.9110 -8.0880 -0.8620 C.3 1 UNK -0.0500 4 C3 -3.1720 -8.0910 -2.3690 C.3 1 UNK -0.0500 5 C4 -1.6290 -6.0400 -1.8640 C.3 1 UNK -0.0531 6 H -0.1306 -5.0716 -0.6831 H 1 UNK 0.0230 7 H1 -0.8934 -6.4307 0.1068 H 1 UNK 0.0230 8 H2 -1.7507 -4.9160 -0.0475 H 1 UNK 0.0230 9 H3 -3.5044 -5.8536 -1.5396 H 1 UNK 0.0301 10 H4 -1.9809 -8.4534 -0.4794 H 1 UNK 0.0268 11 H5 -3.4178 -8.4814 -0.0057 H 1 UNK 0.0268 12 H6 -2.4245 -8.4585 -3.0407 H 1 UNK 0.0268 13 H7 -3.9370 -8.4873 -3.0035 H 1 UNK 0.0268 14 H8 -1.7935 -5.1892 -2.4917 H 1 UNK 0.0265 15 H9 -0.9362 -6.7041 -2.3371 H 1 UNK 0.0265 @BOND 1 4 2 1 2 4 3 1 3 5 2 1 4 5 1 1 5 2 3 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 FDBF05364 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6480 -0.5500 -0.4050 O.3 1 UNK -0.5039 2 C 0.8590 -4.4290 0.5940 C.3 1 UNK -0.0396 3 C1 3.5510 -1.8750 -0.1160 C.ar 1 UNK 0.1521 4 C2 4.6990 -2.6540 -0.0260 C.ar 1 UNK 0.1646 5 C3 4.5970 -4.0000 0.2720 C.ar 1 UNK -0.0226 6 C4 3.3540 -4.5730 0.4710 C.ar 1 UNK -0.0559 7 C5 2.2110 -3.8010 0.3770 C.ar 1 UNK -0.0468 8 C6 2.3070 -2.4540 0.0840 C.ar 1 UNK -0.0144 9 F 5.9130 -2.0940 -0.2200 F 1 UNK -0.2017 10 H 4.4894 -0.1603 -0.5399 H 1 UNK 0.2923 11 H1 0.0981 -3.6850 0.4824 H 1 UNK 0.0278 12 H2 0.8118 -4.8424 1.5798 H 1 UNK 0.0278 13 H3 0.7068 -5.2057 -0.1261 H 1 UNK 0.0278 14 H4 5.4489 -4.5777 0.3460 H 1 UNK 0.0647 15 H5 3.2796 -5.5787 0.6901 H 1 UNK 0.0621 16 H6 1.4529 -1.8790 0.0140 H 1 UNK 0.0658 @BOND 1 1 3 1 2 9 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 2 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 8 16 1 @MOLECULE FDBF05365 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6480 -0.5500 -0.4050 O.3 1 UNK -0.5039 2 C 0.8590 -4.4290 0.5940 C.3 1 UNK -0.0304 3 C1 3.5510 -1.8750 -0.1160 C.ar 1 UNK 0.1521 4 C2 4.6990 -2.6540 -0.0260 C.ar 1 UNK 0.1646 5 C3 4.5970 -4.0000 0.2720 C.ar 1 UNK -0.0226 6 C4 3.3540 -4.5730 0.4710 C.ar 1 UNK -0.0556 7 C5 2.2110 -3.8010 0.3770 C.ar 1 UNK -0.0440 8 C6 2.3070 -2.4540 0.0840 C.ar 1 UNK -0.0141 9 F 5.9130 -2.0940 -0.2200 F 1 UNK -0.2017 10 C7 0.3150 -4.9420 -0.7410 C.3 1 UNK -0.0613 11 H 4.4894 -0.1603 -0.5399 H 1 UNK 0.2923 12 H1 0.9509 -5.2456 1.2792 H 1 UNK 0.0311 13 H2 0.1873 -3.6997 0.9964 H 1 UNK 0.0311 14 H3 5.4489 -4.5777 0.3460 H 1 UNK 0.0647 15 H4 3.2796 -5.5787 0.6901 H 1 UNK 0.0621 16 H5 1.4529 -1.8790 0.0140 H 1 UNK 0.0658 17 H6 0.9868 -5.6712 -1.1433 H 1 UNK 0.0233 18 H7 0.2231 -4.1253 -1.4262 H 1 UNK 0.0233 19 H8 -0.6453 -5.3882 -0.5871 H 1 UNK 0.0233 @BOND 1 10 2 1 2 1 3 1 3 9 4 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 8 7 ar 8 5 6 ar 9 7 6 ar 10 7 2 1 11 1 11 1 12 2 12 1 13 2 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 @MOLECULE FDBF05366 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0580 -5.5800 -0.5210 C.3 1 UNK -0.0557 2 C1 0.3150 -4.9420 -0.7410 C.3 1 UNK -0.0653 3 C2 -2.9550 -6.7670 -1.6330 C.3 1 UNK -0.0410 4 C3 -2.9110 -8.0880 -0.8620 C.3 1 UNK -0.0500 5 C4 -3.1720 -8.0910 -2.3690 C.3 1 UNK -0.0500 6 C5 -1.6290 -6.0400 -1.8640 C.3 1 UNK -0.0505 7 H -0.9593 -6.4222 0.1316 H 1 UNK 0.0263 8 H1 -1.7179 -4.8621 -0.0805 H 1 UNK 0.0263 9 H2 0.9753 -5.6596 -1.1815 H 1 UNK 0.0230 10 H3 0.7135 -4.6203 0.1985 H 1 UNK 0.0230 11 H4 0.2165 -4.0999 -1.3938 H 1 UNK 0.0230 12 H5 -3.5044 -5.8536 -1.5396 H 1 UNK 0.0301 13 H6 -1.9809 -8.4534 -0.4794 H 1 UNK 0.0268 14 H7 -3.4178 -8.4814 -0.0057 H 1 UNK 0.0268 15 H8 -2.4245 -8.4585 -3.0407 H 1 UNK 0.0268 16 H9 -3.9370 -8.4873 -3.0035 H 1 UNK 0.0268 17 H10 -1.7935 -5.1892 -2.4917 H 1 UNK 0.0268 18 H11 -0.9362 -6.7041 -2.3371 H 1 UNK 0.0268 @BOND 1 5 3 1 2 5 4 1 3 6 3 1 4 6 1 1 5 3 4 1 6 2 1 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 4 13 1 14 4 14 1 15 5 15 1 16 5 16 1 17 6 17 1 18 6 18 1 @MOLECULE FDBF05367 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6480 -0.5500 -0.4050 O.3 1 UNK -0.5039 2 C 0.8590 -4.4290 0.5940 C.3 1 UNK -0.0278 3 C1 3.5510 -1.8750 -0.1160 C.ar 1 UNK 0.1521 4 C2 4.6990 -2.6540 -0.0260 C.ar 1 UNK 0.1646 5 C3 4.5970 -4.0000 0.2720 C.ar 1 UNK -0.0226 6 C4 3.3540 -4.5730 0.4710 C.ar 1 UNK -0.0556 7 C5 2.2110 -3.8010 0.3770 C.ar 1 UNK -0.0437 8 C6 2.3070 -2.4540 0.0840 C.ar 1 UNK -0.0141 9 F 5.9130 -2.0940 -0.2200 F 1 UNK -0.2017 10 C7 -1.0580 -5.5800 -0.5210 C.3 1 UNK -0.0650 11 C8 0.3150 -4.9420 -0.7410 C.3 1 UNK -0.0519 12 H 4.4894 -0.1603 -0.5399 H 1 UNK 0.2923 13 H1 0.9509 -5.2456 1.2792 H 1 UNK 0.0313 14 H2 0.1873 -3.6997 0.9964 H 1 UNK 0.0313 15 H3 5.4489 -4.5777 0.3460 H 1 UNK 0.0647 16 H4 3.2796 -5.5787 0.6901 H 1 UNK 0.0621 17 H5 1.4529 -1.8790 0.0140 H 1 UNK 0.0658 18 H6 -1.4383 -5.9387 -1.4546 H 1 UNK 0.0230 19 H7 -1.7298 -4.8508 -0.1187 H 1 UNK 0.0230 20 H8 -0.9661 -6.3967 0.1642 H 1 UNK 0.0230 21 H9 0.2231 -4.1253 -1.4262 H 1 UNK 0.0266 22 H10 0.9868 -5.6712 -1.1433 H 1 UNK 0.0266 @BOND 1 11 10 1 2 11 2 1 3 1 3 1 4 9 4 1 5 3 4 ar 6 3 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 2 13 1 14 2 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 21 11 21 1 22 11 22 1 @MOLECULE FDBF05368 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8590 -4.4290 0.5940 C.3 1 UNK -0.0653 2 C1 -1.0580 -5.5800 -0.5210 C.3 1 UNK -0.0531 3 C2 0.3150 -4.9420 -0.7410 C.3 1 UNK -0.0559 4 C3 -2.9550 -6.7670 -1.6330 C.3 1 UNK -0.0410 5 C4 -2.9110 -8.0880 -0.8620 C.3 1 UNK -0.0500 6 C5 -3.1720 -8.0910 -2.3690 C.3 1 UNK -0.0500 7 C6 -1.6290 -6.0400 -1.8640 C.3 1 UNK -0.0502 8 H 1.8193 -3.9828 0.4400 H 1 UNK 0.0230 9 H1 0.9509 -5.2457 1.2792 H 1 UNK 0.0230 10 H2 0.1872 -3.6998 0.9963 H 1 UNK 0.0230 11 H3 -0.9593 -6.4222 0.1316 H 1 UNK 0.0265 12 H4 -1.7179 -4.8621 -0.0805 H 1 UNK 0.0265 13 H5 0.2231 -4.1253 -1.4262 H 1 UNK 0.0263 14 H6 0.9868 -5.6712 -1.1433 H 1 UNK 0.0263 15 H7 -3.5044 -5.8536 -1.5396 H 1 UNK 0.0301 16 H8 -1.9809 -8.4534 -0.4794 H 1 UNK 0.0268 17 H9 -3.4178 -8.4814 -0.0057 H 1 UNK 0.0268 18 H10 -2.4245 -8.4585 -3.0407 H 1 UNK 0.0268 19 H11 -3.9370 -8.4873 -3.0035 H 1 UNK 0.0268 20 H12 -1.7935 -5.1892 -2.4917 H 1 UNK 0.0268 21 H13 -0.9362 -6.7041 -2.3371 H 1 UNK 0.0268 @BOND 1 6 4 1 2 6 5 1 3 7 4 1 4 7 2 1 5 4 5 1 6 3 2 1 7 3 1 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 FDBF05371 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1870 1.2100 -2.3740 C.ar 1 UNK 0.0457 2 N 0.8280 1.7890 -2.9910 N.ar 1 UNK -0.2600 3 C1 1.9820 1.1550 -3.1020 C.ar 1 UNK 0.0486 4 C2 2.1290 -0.1140 -2.5720 C.ar 1 UNK 0.0562 5 N1 1.1140 -0.6930 -1.9550 N.ar 1 UNK -0.2572 6 C3 -0.0400 -0.0600 -1.8440 C.ar 1 UNK 0.0459 7 C4 3.4460 -0.8360 -2.6980 C.3 1 UNK -0.0209 8 H -1.0887 1.7045 -2.2874 H 1 UNK 0.0845 9 H1 2.7743 1.6071 -3.5846 H 1 UNK 0.0848 10 H2 -0.8323 -0.5126 -1.3619 H 1 UNK 0.0845 11 H3 4.1432 -0.2171 -3.2231 H 1 UNK 0.0293 12 H4 3.3022 -1.7486 -3.2378 H 1 UNK 0.0293 13 H5 3.8275 -1.0548 -1.7226 H 1 UNK 0.0293 @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 1 8 1 9 3 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF05372 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.4340 -1.8230 -4.2420 S.3 1 UNK -0.1454 2 C 6.3250 -0.3480 -4.8100 C.3 1 UNK 0.1331 3 F 7.6670 -0.6720 -5.0330 F 1 UNK -0.2377 4 H 4.1288 -1.5086 -4.0249 H 1 UNK 0.1041 5 H1 5.8871 0.0049 -5.7203 H 1 UNK 0.0729 6 H2 6.2615 0.4167 -4.0642 H 1 UNK 0.0729 @BOND 1 3 2 1 2 2 1 1 3 1 4 1 4 2 5 1 5 2 6 1 @MOLECULE FDBF05373 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1870 1.2100 -2.3740 C.ar 1 UNK 0.0457 2 N 0.8280 1.7890 -2.9910 N.ar 1 UNK -0.2598 3 C1 1.9820 1.1550 -3.1020 C.ar 1 UNK 0.0540 4 C2 2.1290 -0.1140 -2.5720 C.ar 1 UNK 0.1034 5 N1 1.1140 -0.6930 -1.9550 N.ar 1 UNK -0.2515 6 C3 -0.0400 -0.0600 -1.8440 C.ar 1 UNK 0.0462 7 C4 3.4460 -0.8360 -2.6980 C.3 1 UNK 0.0094 8 N2 4.2380 -0.6260 -1.4790 N.4 1 UNK 0.2230 9 H -1.0887 1.7045 -2.2874 H 1 UNK 0.0845 10 H1 2.7743 1.6071 -3.5846 H 1 UNK 0.0850 11 H2 -0.8323 -0.5126 -1.3619 H 1 UNK 0.0845 12 H3 3.9823 -0.4550 -3.5419 H 1 UNK 0.0881 13 H4 3.2677 -1.8825 -2.8316 H 1 UNK 0.0881 14 H5 4.4080 0.3716 -1.3516 H 1 UNK 0.1998 15 H6 5.1293 -1.1146 -1.5642 H 1 UNK 0.1998 16 H7 3.7267 -0.9892 -0.6746 H 1 UNK 0.1998 @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 6 ar 8 5 6 ar 9 1 9 1 10 3 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 FDBF05374 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1870 1.2100 -2.3740 C.ar 1 UNK 0.0456 2 N 0.8280 1.7890 -2.9910 N.ar 1 UNK -0.2603 3 C1 1.9820 1.1550 -3.1020 C.ar 1 UNK 0.0456 4 C2 2.1290 -0.1140 -2.5720 C.ar 1 UNK 0.0456 5 N1 1.1140 -0.6930 -1.9550 N.ar 1 UNK -0.2603 6 C3 -0.0400 -0.0600 -1.8440 C.ar 1 UNK 0.0456 7 H -1.0887 1.7045 -2.2874 H 1 UNK 0.0845 8 H1 2.7743 1.6071 -3.5846 H 1 UNK 0.0845 9 H2 3.0308 -0.6084 -2.6583 H 1 UNK 0.0845 10 H3 -0.8323 -0.5126 -1.3619 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 FDBF05375 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0222 2 C1 0.7620 -2.0180 1.2330 C.ar 1 UNK 0.0417 3 N -0.3670 -2.7030 1.1410 N.ar 1 UNK -0.2375 4 C2 -0.3610 -4.0210 1.1270 C.ar 1 UNK 0.1262 5 N1 0.7570 -4.7120 1.2150 N.ar 1 UNK -0.2406 6 C3 1.9290 -4.0950 1.3160 C.ar 1 UNK 0.0313 7 C4 1.9600 -2.7020 1.3280 C.ar 1 UNK -0.0225 8 C5 -1.6710 -4.7590 1.0140 C.3 1 UNK -0.0046 9 H -0.2680 -0.1672 1.1603 H 1 UNK 0.0293 10 H1 1.3124 -0.1418 0.4155 H 1 UNK 0.0293 11 H2 1.1673 -0.1541 2.1567 H 1 UNK 0.0293 12 H3 2.8033 -4.6391 1.3845 H 1 UNK 0.0831 13 H4 2.8547 -2.1935 1.4058 H 1 UNK 0.0650 14 H5 -2.4734 -4.0539 0.9522 H 1 UNK 0.0308 15 H6 -1.8066 -5.3790 1.8755 H 1 UNK 0.0308 16 H7 -1.6626 -5.3679 0.1342 H 1 UNK 0.0308 @BOND 1 8 4 1 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 5 6 ar 6 2 1 1 7 2 7 ar 8 6 7 ar 9 1 9 1 10 1 10 1 11 1 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF05376 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0649 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0505 3 C2 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0105 4 C3 0.7620 -2.0180 1.2330 C.ar 1 UNK 0.0448 5 N -0.3670 -2.7030 1.1410 N.ar 1 UNK -0.2372 6 C4 -0.3610 -4.0210 1.1270 C.ar 1 UNK 0.1262 7 N1 0.7570 -4.7120 1.2150 N.ar 1 UNK -0.2406 8 C5 1.9290 -4.0950 1.3160 C.ar 1 UNK 0.0313 9 C6 1.9600 -2.7020 1.3280 C.ar 1 UNK -0.0222 10 C7 -1.6710 -4.7590 1.0140 C.3 1 UNK -0.0046 11 H -0.5364 1.8801 -0.8570 H 1 UNK 0.0230 12 H1 0.9848 1.8965 0.0025 H 1 UNK 0.0230 13 H2 -0.5200 1.8712 0.8902 H 1 UNK 0.0230 14 H3 0.5030 -0.3491 -0.8782 H 1 UNK 0.0266 15 H4 -1.0018 -0.3743 0.0097 H 1 UNK 0.0266 16 H5 0.2411 -0.1661 2.1223 H 1 UNK 0.0328 17 H6 1.7458 -0.1406 1.2350 H 1 UNK 0.0328 18 H7 2.8033 -4.6391 1.3845 H 1 UNK 0.0831 19 H8 2.8547 -2.1935 1.4058 H 1 UNK 0.0651 20 H9 -2.4734 -4.0539 0.9522 H 1 UNK 0.0308 21 H10 -1.8066 -5.3790 1.8755 H 1 UNK 0.0308 22 H11 -1.6626 -5.3679 0.1342 H 1 UNK 0.0308 @BOND 1 2 1 1 2 2 3 1 3 10 6 1 4 6 5 ar 5 6 7 ar 6 5 4 ar 7 7 8 ar 8 4 3 1 9 4 9 ar 10 8 9 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 3 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF05377 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7620 -2.0180 1.2330 C.ar 1 UNK 0.0310 2 N -0.3670 -2.7030 1.1410 N.ar 1 UNK -0.2406 3 C1 -0.3610 -4.0210 1.1270 C.ar 1 UNK 0.1259 4 N1 0.7570 -4.7120 1.2150 N.ar 1 UNK -0.2406 5 C2 1.9290 -4.0950 1.3160 C.ar 1 UNK 0.0310 6 C3 1.9600 -2.7020 1.3280 C.ar 1 UNK -0.0254 7 C4 -1.6710 -4.7590 1.0140 C.3 1 UNK -0.0046 8 H 0.7482 -0.9861 1.2338 H 1 UNK 0.0830 9 H1 2.8033 -4.6391 1.3845 H 1 UNK 0.0830 10 H2 2.8547 -2.1935 1.4058 H 1 UNK 0.0648 11 H3 -2.4734 -4.0539 0.9522 H 1 UNK 0.0308 12 H4 -1.8066 -5.3790 1.8755 H 1 UNK 0.0308 13 H5 -1.6626 -5.3679 0.1342 H 1 UNK 0.0308 @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 1 8 1 9 5 9 1 10 6 10 1 11 7 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF05379 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3100 -2.3850 2.6390 C.ar 1 UNK 0.0257 2 C1 1.5410 -3.7790 2.7120 C.ar 1 UNK 0.0501 3 N 2.3550 -4.2630 3.6150 N.ar 1 UNK -0.1931 4 C2 2.9760 -3.4580 4.4920 C.ar 1 UNK 0.3163 5 N1 2.7800 -2.0990 4.4640 N.ar 1 UNK -0.0665 6 C3 1.9470 -1.5520 3.5400 C.ar 1 UNK 0.2038 7 N2 3.5520 -1.5350 5.4870 N.am 1 UNK -0.0809 8 C4 4.1930 -2.4980 6.1140 C.2 1 UNK 0.2788 9 C5 3.8620 -3.7170 5.5260 C.3 1 UNK 0.1359 10 C6 0.8580 -4.7070 1.7400 C.3 1 UNK -0.0220 11 O 5.0380 -2.3310 7.1650 O.2 1 UNK -0.2698 12 H 0.6756 -1.9959 1.9240 H 1 UNK 0.0696 13 H1 1.7925 -0.5320 3.5114 H 1 UNK 0.1404 14 H2 3.6063 -0.5758 5.7018 H 1 UNK 0.2261 15 H3 4.7428 -4.1878 5.1421 H 1 UNK 0.0488 16 H4 3.4176 -4.3724 6.2456 H 1 UNK 0.0488 17 H5 0.2355 -4.1383 1.0813 H 1 UNK 0.0293 18 H6 0.2581 -5.4099 2.2794 H 1 UNK 0.0293 19 H7 1.5956 -5.2315 1.1693 H 1 UNK 0.0293 @BOND 1 10 2 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 4 9 1 10 7 8 am 11 9 8 1 12 8 11 2 13 1 12 1 14 6 13 1 15 7 14 1 16 9 15 1 17 9 16 1 18 10 17 1 19 10 18 1 20 10 19 1 @MOLECULE FDBF05381 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9840 -2.1830 -2.6680 O.2 1 UNK -0.2699 2 C 2.4670 -3.4470 -2.8040 C.2 1 UNK 0.2761 3 N 1.9740 -4.3800 -3.5830 N.am 1 UNK -0.0897 4 N1 2.7580 -5.5320 -3.4350 N.2 1 UNK -0.1363 5 C1 3.7300 -5.2630 -2.5380 C.2 1 UNK 0.1868 6 C2 3.5750 -3.9830 -2.1310 C.3 1 UNK 0.1112 7 C3 4.7970 -6.2200 -2.0730 C.3 1 UNK 0.0189 8 H 1.1891 -4.2871 -4.1700 H 1 UNK 0.2255 9 H1 2.6234 -6.3875 -3.9032 H 1 UNK 0.4841 10 H2 3.4069 -3.9554 -1.0747 H 1 UNK 0.0466 11 H3 4.4544 -3.4138 -2.3491 H 1 UNK 0.0466 12 H4 4.6714 -7.1613 -2.5661 H 1 UNK 0.0333 13 H5 4.7159 -6.3580 -1.0150 H 1 UNK 0.0333 14 H6 5.7614 -5.8203 -2.3077 H 1 UNK 0.0333 @BOND 1 3 4 1 2 3 2 am 3 4 5 2 4 2 1 2 5 2 6 1 6 5 6 1 7 5 7 1 8 3 8 1 9 4 9 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF05382 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0930 -2.7830 -0.3330 C.3 1 UNK -0.0465 2 C1 0.0330 1.3420 0.0370 C.2 1 UNK -0.0987 3 C2 0.0460 0.0140 0.0370 C.2 1 UNK -0.0692 4 C3 -1.2200 -0.7350 0.0140 C.2 1 UNK -0.0665 5 C4 -1.2080 -2.0590 -0.0960 C.2 1 UNK -0.0871 6 H -0.0905 -3.8354 -0.3941 H 1 UNK 0.0272 7 H1 0.7643 -2.5843 0.4762 H 1 UNK 0.0272 8 H2 0.5285 -2.4431 -1.2493 H 1 UNK 0.0272 9 H3 0.9215 1.8667 0.0531 H 1 UNK 0.0535 10 H4 -0.8656 1.8492 0.0209 H 1 UNK 0.0535 11 H5 0.9448 -0.4929 0.0531 H 1 UNK 0.0612 12 H6 -2.1182 -0.2316 0.0834 H 1 UNK 0.0614 13 H7 -2.0887 -2.5915 -0.0193 H 1 UNK 0.0569 @BOND 1 1 5 1 2 5 4 2 3 4 3 1 4 2 3 2 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 FDBF05383 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0330 1.3420 0.0370 C.2 1 UNK -0.0987 2 C1 0.0460 0.0140 0.0370 C.2 1 UNK -0.0694 3 C2 -1.2200 -0.7350 0.0140 C.2 1 UNK -0.0694 4 C3 -1.2080 -2.0590 -0.0960 C.2 1 UNK -0.0987 5 H 0.9215 1.8667 0.0531 H 1 UNK 0.0535 6 H1 -0.8656 1.8492 0.0209 H 1 UNK 0.0535 7 H2 0.9448 -0.4929 0.0531 H 1 UNK 0.0612 8 H3 -2.1182 -0.2316 0.0834 H 1 UNK 0.0612 9 H4 -0.3101 -2.5629 -0.1654 H 1 UNK 0.0535 10 H5 -2.0966 -2.5835 -0.1120 H 1 UNK 0.0535 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 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 FDBF05384 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4380 -2.6830 -0.1590 C.3 1 UNK -0.0465 2 C1 0.1120 1.4760 -0.3800 C.2 1 UNK -0.0987 3 C2 0.1210 0.1480 -0.3320 C.2 1 UNK -0.0692 4 C3 -1.1470 -0.5940 -0.2700 C.2 1 UNK -0.0665 5 C4 -1.1380 -1.9220 -0.2220 C.2 1 UNK -0.0871 6 H -2.2353 -3.7331 -0.1264 H 1 UNK 0.0272 7 H1 -3.0244 -2.4597 -1.0257 H 1 UNK 0.0272 8 H2 -2.9769 -2.3963 0.7198 H 1 UNK 0.0272 9 H3 1.0019 1.9968 -0.4235 H 1 UNK 0.0535 10 H4 -0.7849 1.9865 -0.3738 H 1 UNK 0.0535 11 H5 1.0179 -0.3625 -0.3382 H 1 UNK 0.0612 12 H6 -2.0439 -0.0835 -0.2638 H 1 UNK 0.0614 13 H7 -0.2411 -2.4324 -0.2278 H 1 UNK 0.0569 @BOND 1 2 3 2 2 3 4 1 3 4 5 2 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 3 11 1 11 4 12 1 12 5 13 1 @MOLECULE FDBF05385 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4900 -3.6810 -1.2860 C.2 1 UNK -0.0081 2 C1 -2.9420 -3.3610 -2.6360 C.2 1 UNK 0.1654 3 C2 -2.8400 -4.6250 -3.4630 C.3 1 UNK 0.0596 4 C3 -2.3080 -5.6780 -2.4750 C.3 1 UNK 0.1311 5 C4 -2.1370 -4.9530 -1.1640 C.2 1 UNK -0.0371 6 O -3.3230 -2.2770 -3.0260 O.2 1 UNK -0.2920 7 O1 -1.0310 -6.1960 -2.9330 O.3 1 UNK -0.4586 8 C5 -0.7100 -7.4440 -2.5590 C.2 1 UNK 0.2948 9 O2 -1.4710 -8.0840 -1.8720 O.2 1 UNK -0.2546 10 C6 -4.2200 -5.0300 -3.9860 C.3 1 UNK -0.0516 11 C7 -2.4380 -2.6830 -0.1590 C.3 1 UNK -0.0366 12 H -2.2092 -4.5096 -4.3196 H 1 UNK 0.0418 13 H1 -2.9742 -6.5104 -2.3844 H 1 UNK 0.0786 14 H2 -1.7930 -5.3866 -0.2930 H 1 UNK 0.0612 15 H3 0.1870 -7.8575 -2.8581 H 1 UNK 0.1512 16 H4 -4.8903 -5.1581 -3.1618 H 1 UNK 0.0238 17 H5 -4.1405 -5.9495 -4.5273 H 1 UNK 0.0238 18 H6 -4.5941 -4.2656 -4.6345 H 1 UNK 0.0238 19 H7 -2.7727 -1.7296 -0.5111 H 1 UNK 0.0279 20 H8 -1.4324 -2.5989 0.1968 H 1 UNK 0.0279 21 H9 -3.0720 -3.0116 0.6379 H 1 UNK 0.0279 @BOND 1 10 3 1 2 3 2 1 3 3 4 1 4 6 2 2 5 7 8 1 6 7 4 1 7 2 1 1 8 8 9 2 9 4 5 1 10 1 5 2 11 1 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 8 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 FDBF05386 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5990 -8.0490 -2.9960 C.3 1 UNK 0.0621 2 C1 0.8150 -8.2570 -4.4960 C.3 1 UNK -0.0212 3 C2 0.5640 -9.4600 -3.5850 C.3 1 UNK -0.0337 4 C3 -0.3150 -7.8350 -5.4380 C.3 1 UNK -0.0590 5 C4 2.2330 -8.0660 -5.0390 C.3 1 UNK -0.0590 6 C5 -2.4900 -3.6810 -1.2860 C.2 1 UNK -0.0193 7 C6 -2.9420 -3.3610 -2.6360 C.2 1 UNK 0.1625 8 C7 -2.8400 -4.6250 -3.4630 C.3 1 UNK 0.0593 9 C8 -2.3080 -5.6780 -2.4750 C.3 1 UNK 0.1311 10 C9 -2.1370 -4.9530 -1.1640 C.2 1 UNK -0.0400 11 O -3.3230 -2.2770 -3.0260 O.2 1 UNK -0.2923 12 O1 -1.0310 -6.1960 -2.9330 O.3 1 UNK -0.4562 13 C10 -0.7100 -7.4440 -2.5590 C.2 1 UNK 0.3113 14 O2 -1.4710 -8.0840 -1.8720 O.2 1 UNK -0.2505 15 C11 -4.2200 -5.0300 -3.9860 C.3 1 UNK -0.0516 16 H 1.1463 -7.5697 -2.2114 H 1 UNK 0.0419 17 H1 1.3571 -10.1470 -3.3754 H 1 UNK 0.0279 18 H2 -0.1383 -10.2672 -3.5740 H 1 UNK 0.0279 19 H3 -0.0299 -8.0361 -6.4495 H 1 UNK 0.0235 20 H4 -0.5038 -6.7882 -5.3221 H 1 UNK 0.0235 21 H5 -1.2013 -8.3856 -5.2010 H 1 UNK 0.0235 22 H6 2.2374 -8.2417 -6.0945 H 1 UNK 0.0235 23 H7 2.8946 -8.7570 -4.5596 H 1 UNK 0.0235 24 H8 2.5584 -7.0658 -4.8425 H 1 UNK 0.0235 25 H9 -2.4498 -2.9961 -0.5151 H 1 UNK 0.0650 26 H10 -2.2092 -4.5096 -4.3196 H 1 UNK 0.0418 27 H11 -2.9742 -6.5104 -2.3844 H 1 UNK 0.0786 28 H12 -1.7930 -5.3866 -0.2930 H 1 UNK 0.0610 29 H13 -4.8903 -5.1581 -3.1618 H 1 UNK 0.0238 30 H14 -4.1405 -5.9495 -4.5273 H 1 UNK 0.0238 31 H15 -4.5941 -4.2656 -4.6345 H 1 UNK 0.0238 @BOND 1 4 2 1 2 5 2 1 3 2 3 1 4 2 1 1 5 15 8 1 6 3 1 1 7 8 7 1 8 8 9 1 9 11 7 2 10 1 13 1 11 12 13 1 12 12 9 1 13 7 6 1 14 13 14 2 15 9 10 1 16 6 10 2 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 5 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 8 26 1 28 9 27 1 29 10 28 1 30 15 29 1 31 15 30 1 32 15 31 1 @MOLECULE FDBF05387 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5990 -8.0490 -2.9960 C.3 1 UNK 0.0621 2 C1 0.8150 -8.2570 -4.4960 C.3 1 UNK -0.0212 3 C2 0.5640 -9.4600 -3.5850 C.3 1 UNK -0.0337 4 C3 -0.3150 -7.8350 -5.4380 C.3 1 UNK -0.0590 5 C4 2.2330 -8.0660 -5.0390 C.3 1 UNK -0.0590 6 C5 -2.4900 -3.6810 -1.2860 C.2 1 UNK -0.0081 7 C6 -2.9420 -3.3610 -2.6360 C.2 1 UNK 0.1654 8 C7 -2.8400 -4.6250 -3.4630 C.3 1 UNK 0.0596 9 C8 -2.3080 -5.6780 -2.4750 C.3 1 UNK 0.1314 10 C9 -2.1370 -4.9530 -1.1640 C.2 1 UNK -0.0371 11 O -3.3230 -2.2770 -3.0260 O.2 1 UNK -0.2920 12 O1 -1.0310 -6.1960 -2.9330 O.3 1 UNK -0.4562 13 C10 -0.7100 -7.4440 -2.5590 C.2 1 UNK 0.3113 14 O2 -1.4710 -8.0840 -1.8720 O.2 1 UNK -0.2505 15 C11 -4.2200 -5.0300 -3.9860 C.3 1 UNK -0.0516 16 C12 -2.4380 -2.6830 -0.1590 C.3 1 UNK -0.0366 17 H 1.1463 -7.5697 -2.2114 H 1 UNK 0.0419 18 H1 1.3571 -10.1470 -3.3754 H 1 UNK 0.0279 19 H2 -0.1383 -10.2672 -3.5740 H 1 UNK 0.0279 20 H3 -0.0299 -8.0361 -6.4495 H 1 UNK 0.0235 21 H4 -0.5038 -6.7882 -5.3221 H 1 UNK 0.0235 22 H5 -1.2013 -8.3856 -5.2010 H 1 UNK 0.0235 23 H6 2.2374 -8.2417 -6.0945 H 1 UNK 0.0235 24 H7 2.8946 -8.7570 -4.5596 H 1 UNK 0.0235 25 H8 2.5584 -7.0658 -4.8425 H 1 UNK 0.0235 26 H9 -2.2092 -4.5096 -4.3196 H 1 UNK 0.0418 27 H10 -2.9742 -6.5104 -2.3844 H 1 UNK 0.0786 28 H11 -1.7930 -5.3866 -0.2930 H 1 UNK 0.0612 29 H12 -4.8903 -5.1581 -3.1618 H 1 UNK 0.0238 30 H13 -4.1405 -5.9495 -4.5273 H 1 UNK 0.0238 31 H14 -4.5941 -4.2656 -4.6345 H 1 UNK 0.0238 32 H15 -2.7727 -1.7296 -0.5111 H 1 UNK 0.0279 33 H16 -1.4324 -2.5989 0.1968 H 1 UNK 0.0279 34 H17 -3.0720 -3.0116 0.6379 H 1 UNK 0.0279 @BOND 1 4 2 1 2 5 2 1 3 2 3 1 4 2 1 1 5 15 8 1 6 3 1 1 7 8 7 1 8 8 9 1 9 11 7 2 10 1 13 1 11 12 13 1 12 12 9 1 13 7 6 1 14 13 14 2 15 9 10 1 16 6 10 2 17 6 16 1 18 1 17 1 19 3 18 1 20 3 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 8 26 1 28 9 27 1 29 10 28 1 30 15 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 16 34 1 @MOLECULE FDBF05388 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4900 -3.6810 -1.2860 C.2 1 UNK -0.0193 2 C1 -2.9420 -3.3610 -2.6360 C.2 1 UNK 0.1625 3 C2 -2.8400 -4.6250 -3.4630 C.3 1 UNK 0.0593 4 C3 -2.3080 -5.6780 -2.4750 C.3 1 UNK 0.1309 5 C4 -2.1370 -4.9530 -1.1640 C.2 1 UNK -0.0400 6 O -3.3230 -2.2770 -3.0260 O.2 1 UNK -0.2923 7 O1 -1.0310 -6.1960 -2.9330 O.3 1 UNK -0.4586 8 C5 -0.7100 -7.4440 -2.5590 C.2 1 UNK 0.2948 9 O2 -1.4710 -8.0840 -1.8720 O.2 1 UNK -0.2546 10 C6 -4.2200 -5.0300 -3.9860 C.3 1 UNK -0.0516 11 H -2.4498 -2.9961 -0.5151 H 1 UNK 0.0650 12 H1 -2.2092 -4.5096 -4.3196 H 1 UNK 0.0418 13 H2 -2.9742 -6.5104 -2.3844 H 1 UNK 0.0786 14 H3 -1.7930 -5.3866 -0.2930 H 1 UNK 0.0610 15 H4 0.1870 -7.8575 -2.8581 H 1 UNK 0.1512 16 H5 -4.8903 -5.1581 -3.1618 H 1 UNK 0.0238 17 H6 -4.1405 -5.9495 -4.5273 H 1 UNK 0.0238 18 H7 -4.5941 -4.2656 -4.6345 H 1 UNK 0.0238 @BOND 1 1 2 1 2 1 5 2 3 2 3 1 4 2 6 2 5 3 4 1 6 3 10 1 7 4 5 1 8 4 7 1 9 7 8 1 10 8 9 2 11 1 11 1 12 3 12 1 13 4 13 1 14 5 14 1 15 8 15 1 16 10 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF05389 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4990 -1.3910 -7.3280 C.2 1 UNK -0.0096 2 C1 4.5740 -0.6880 -7.8440 C.2 1 UNK 0.1587 3 C2 5.3730 -1.2900 -8.8250 C.2 1 UNK 0.4512 4 N 5.0760 -2.5330 -9.2540 N.am 1 UNK -0.0152 5 N1 3.9830 -3.2260 -8.7250 N.2 1 UNK -0.0092 6 C3 3.2270 -2.6910 -7.8080 C.2 1 UNK 0.0953 7 O 6.3290 -0.6910 -9.2930 O.2 1 UNK -0.2106 8 Cl 4.9350 0.9120 -7.2750 Cl 1 UNK -0.0728 9 C4 5.9060 -3.1630 -10.2840 C.3 1 UNK 0.1845 10 C5 5.3640 -4.5600 -10.5910 C.3 1 UNK 0.0020 11 C6 5.8760 -2.3130 -11.5550 C.3 1 UNK 0.0020 12 C7 7.3460 -3.2760 -9.7790 C.3 1 UNK 0.0020 13 H 2.9020 -0.9692 -6.5995 H 1 UNK 0.0652 14 H1 2.4254 -3.2202 -7.4307 H 1 UNK 0.0889 15 H2 5.9700 -5.0203 -11.3432 H 1 UNK 0.0297 16 H3 4.3565 -4.4823 -10.9428 H 1 UNK 0.0297 17 H4 5.3864 -5.1546 -9.7017 H 1 UNK 0.0297 18 H5 6.4824 -2.7738 -12.3066 H 1 UNK 0.0297 19 H6 6.2557 -1.3361 -11.3398 H 1 UNK 0.0297 20 H7 4.8689 -2.2344 -11.9079 H 1 UNK 0.0297 21 H8 7.9526 -3.7360 -10.5309 H 1 UNK 0.0297 22 H9 7.3666 -3.8716 -8.8904 H 1 UNK 0.0297 23 H10 7.7258 -2.2993 -9.5626 H 1 UNK 0.0297 @BOND 1 11 9 1 2 10 9 1 3 9 12 1 4 9 4 1 5 7 3 2 6 4 3 am 7 4 5 1 8 3 2 1 9 5 6 2 10 2 1 2 11 2 8 1 12 6 1 1 13 1 13 1 14 6 14 1 15 10 15 1 16 10 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 FDBF05390 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4980 -1.8460 0.0060 C.ar 1 UNK 0.0276 2 N -0.4340 -2.6310 -0.0080 N.ar 1 UNK -0.2627 3 C1 -0.5440 -3.9460 -0.0090 C.ar 1 UNK 0.0392 4 C2 -1.7840 -4.5530 -0.0060 C.ar 1 UNK 0.0728 5 C3 -2.9260 -3.7630 0.0040 C.ar 1 UNK -0.0472 6 C4 -2.7770 -2.3870 0.0100 C.ar 1 UNK -0.0431 7 C5 -1.8980 -6.0550 -0.0130 C.3 1 UNK 0.4188 8 F -1.9400 -6.5140 -1.3340 F 1 UNK -0.1658 9 F1 -0.7900 -6.6090 0.6380 F 1 UNK -0.1658 10 F2 -3.0680 -6.4380 0.6510 F 1 UNK -0.1658 11 H -1.3767 -0.8212 0.0140 H 1 UNK 0.0829 12 H1 0.3080 -4.5283 -0.0121 H 1 UNK 0.0835 13 H2 -3.8645 -4.1922 0.0069 H 1 UNK 0.0624 14 H3 -3.6052 -1.7713 0.0173 H 1 UNK 0.0633 @BOND 1 8 7 1 2 7 4 1 3 7 9 1 4 7 10 1 5 3 2 ar 6 3 4 ar 7 2 1 ar 8 4 5 ar 9 5 6 ar 10 1 6 ar 11 1 11 1 12 3 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF05391 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.2540 6.0430 -0.0250 O.3 1 UNK -0.5067 2 C 2.6010 4.1180 -0.0010 C.ar 1 UNK -0.0248 3 C1 3.2030 4.4480 -1.2060 C.ar 1 UNK 0.0458 4 C2 4.4230 5.0980 -1.2140 C.ar 1 UNK -0.0018 5 C3 5.0510 5.4090 -0.0170 C.ar 1 UNK 0.1196 6 C4 4.4520 5.0740 1.1880 C.ar 1 UNK -0.0018 7 C5 3.2290 4.4300 1.1970 C.ar 1 UNK 0.0458 8 Cl 2.4790 4.0120 2.7050 Cl 1 UNK -0.0834 9 Cl1 2.4180 4.0590 -2.7040 Cl 1 UNK -0.0834 10 H 6.6589 6.2694 -0.8391 H 1 UNK 0.2921 11 H1 1.6861 3.6405 0.0050 H 1 UNK 0.0647 12 H2 4.8665 5.3519 -2.1106 H 1 UNK 0.0669 13 H3 4.9195 5.3056 2.0784 H 1 UNK 0.0669 @BOND 1 9 3 1 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 1 5 1 6 5 6 ar 7 2 7 ar 8 6 7 ar 9 7 8 1 10 1 10 1 11 2 11 1 12 4 12 1 13 6 13 1 @MOLECULE FDBF05392 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.8130 6.3580 -1.3020 C.3 1 UNK -0.0443 2 C1 8.1370 7.0520 -1.1140 C.2 1 UNK -0.0574 3 C2 9.1730 6.7000 -1.8410 C.2 1 UNK 0.1024 4 Cl 9.0170 5.4340 -3.0190 Cl 1 UNK -0.0708 5 Cl1 10.6980 7.5000 -1.6230 Cl 1 UNK -0.0708 6 H 6.0932 6.7746 -0.6288 H 1 UNK 0.0272 7 H1 6.9263 5.3132 -1.1011 H 1 UNK 0.0272 8 H2 6.4793 6.4933 -2.3096 H 1 UNK 0.0272 9 H3 8.2301 7.8043 -0.4137 H 1 UNK 0.0592 @BOND 1 4 3 1 2 3 5 1 3 3 2 2 4 1 2 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 @MOLECULE FDBF05393 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0804 2 O -1.3390 -0.4990 0.0120 O.3 1 UNK -0.4796 3 C1 -1.4980 -1.8460 0.0060 C.ar 1 UNK 0.2144 4 N -0.4340 -2.6310 -0.0080 N.ar 1 UNK -0.2213 5 C2 -0.5440 -3.9460 -0.0090 C.ar 1 UNK 0.0314 6 C3 -1.7840 -4.5530 -0.0060 C.ar 1 UNK -0.0434 7 C4 -2.9260 -3.7630 0.0040 C.ar 1 UNK -0.0553 8 C5 -2.7770 -2.3870 0.0100 C.ar 1 UNK -0.0000 9 H -0.0127 1.0659 0.0081 H 1 UNK 0.0660 10 H1 0.5029 -0.3488 -0.8784 H 1 UNK 0.0660 11 H2 0.5195 -0.3586 0.8688 H 1 UNK 0.0660 12 H3 0.3080 -4.5283 -0.0121 H 1 UNK 0.0831 13 H4 -1.8613 -5.5821 -0.0111 H 1 UNK 0.0633 14 H5 -3.8645 -4.1922 0.0069 H 1 UNK 0.0620 15 H6 -3.6052 -1.7713 0.0173 H 1 UNK 0.0671 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 7 ar 5 1 2 1 6 7 8 ar 7 3 8 ar 8 3 2 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 FDBF05394 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3390 -0.4990 0.0120 O.2 1 UNK -0.2734 2 C -1.4980 -1.8460 0.0060 C.2 1 UNK 0.2399 3 N -0.4340 -2.6310 -0.0080 N.am 1 UNK -0.1880 4 C1 -0.5440 -3.9460 -0.0090 C.2 1 UNK 0.0316 5 C2 -1.7840 -4.5530 -0.0060 C.2 1 UNK 0.0671 6 C3 -2.9260 -3.7630 0.0040 C.2 1 UNK -0.0624 7 C4 -2.7770 -2.3870 0.0100 C.3 1 UNK 0.0450 8 C5 -1.8980 -6.0550 -0.0130 C.3 1 UNK 0.4183 9 F -1.9400 -6.5140 -1.3340 F 1 UNK -0.1659 10 F1 -0.7900 -6.6090 0.6380 F 1 UNK -0.1659 11 F2 -3.0680 -6.4380 0.6510 F 1 UNK -0.1659 12 H 0.3080 -4.5283 -0.0121 H 1 UNK 0.0808 13 H1 -3.8645 -4.1922 0.0069 H 1 UNK 0.0583 14 H2 -3.2682 -2.0228 0.8880 H 1 UNK 0.0402 15 H3 -3.1865 -2.0816 -0.9302 H 1 UNK 0.0402 @BOND 1 9 8 1 2 8 5 1 3 8 10 1 4 8 11 1 5 4 3 2 6 4 5 1 7 3 2 1 8 5 6 2 9 6 7 1 10 2 7 1 11 2 1 2 12 4 12 1 13 6 13 1 14 7 14 1 15 7 15 1 @MOLECULE FDBF05395 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.2540 6.0430 -0.0250 O.3 1 UNK -0.5067 2 O1 1.3970 3.4840 0.0070 O.3 1 UNK -0.5038 3 C 2.6010 4.1180 -0.0010 C.ar 1 UNK 0.1535 4 C1 3.2030 4.4480 -1.2060 C.ar 1 UNK 0.0872 5 C2 4.4230 5.0980 -1.2140 C.ar 1 UNK 0.0018 6 C3 5.0510 5.4090 -0.0170 C.ar 1 UNK 0.1199 7 C4 4.4520 5.0740 1.1880 C.ar 1 UNK 0.0018 8 C5 3.2290 4.4300 1.1970 C.ar 1 UNK 0.0872 9 Cl 2.4790 4.0120 2.7050 Cl 1 UNK -0.0796 10 Cl1 2.4180 4.0590 -2.7040 Cl 1 UNK -0.0796 11 H 6.6589 6.2694 -0.8391 H 1 UNK 0.2921 12 H1 0.9730 3.2734 -0.8016 H 1 UNK 0.2923 13 H2 4.8665 5.3519 -2.1106 H 1 UNK 0.0670 14 H3 4.9195 5.3056 2.0784 H 1 UNK 0.0670 @BOND 1 10 4 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 1 6 1 6 6 7 ar 7 3 2 1 8 3 8 ar 9 7 8 ar 10 8 9 1 11 1 11 1 12 2 12 1 13 5 13 1 14 7 14 1 @MOLECULE FDBF05396 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.2540 6.0430 -0.0250 O.3 1 UNK -0.3909 2 C 6.8130 6.3580 -1.3020 C.3 1 UNK 0.0648 3 C1 8.1370 7.0520 -1.1140 C.2 1 UNK -0.0292 4 C2 9.1730 6.7000 -1.8410 C.2 1 UNK 0.1048 5 Cl 9.0170 5.4340 -3.0190 Cl 1 UNK -0.0707 6 Cl1 10.6980 7.5000 -1.6230 Cl 1 UNK -0.0707 7 H 5.4016 5.5962 -0.1465 H 1 UNK 0.2098 8 H1 6.9590 5.4565 -1.8595 H 1 UNK 0.0602 9 H2 6.1451 7.0026 -1.8342 H 1 UNK 0.0602 10 H3 8.2301 7.8043 -0.4137 H 1 UNK 0.0618 @BOND 1 5 4 1 2 4 6 1 3 4 3 2 4 2 3 1 5 2 1 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 @MOLECULE FDBF05397 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.2540 6.0430 -0.0250 O.3 1 UNK -0.5067 2 C 1.4170 2.0550 -0.0000 C.3 1 UNK 0.0789 3 O1 1.3970 3.4840 0.0070 O.3 1 UNK -0.4922 4 C1 2.6010 4.1180 -0.0010 C.ar 1 UNK 0.1568 5 C2 3.2030 4.4480 -1.2060 C.ar 1 UNK 0.0874 6 C3 4.4230 5.0980 -1.2140 C.ar 1 UNK 0.0018 7 C4 5.0510 5.4090 -0.0170 C.ar 1 UNK 0.1199 8 C5 4.4520 5.0740 1.1880 C.ar 1 UNK 0.0018 9 C6 3.2290 4.4300 1.1970 C.ar 1 UNK 0.0874 10 Cl 2.4790 4.0120 2.7050 Cl 1 UNK -0.0796 11 Cl1 2.4180 4.0590 -2.7040 Cl 1 UNK -0.0796 12 H 6.6589 6.2694 -0.8391 H 1 UNK 0.2921 13 H1 0.4133 1.6842 0.0074 H 1 UNK 0.0660 14 H2 1.9343 1.7013 0.8673 H 1 UNK 0.0660 15 H3 1.9183 1.7096 -0.8799 H 1 UNK 0.0660 16 H4 4.8665 5.3519 -2.1106 H 1 UNK 0.0670 17 H5 4.9195 5.3056 2.0784 H 1 UNK 0.0670 @BOND 1 11 5 1 2 6 5 ar 3 6 7 ar 4 5 4 ar 5 1 7 1 6 7 8 ar 7 4 3 1 8 4 9 ar 9 2 3 1 10 8 9 ar 11 9 10 1 12 1 12 1 13 2 13 1 14 2 14 1 15 2 15 1 16 6 16 1 17 8 17 1 @MOLECULE FDBF05398 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.2540 6.0430 -0.0250 O.3 1 UNK -0.4950 2 C 6.8130 6.3580 -1.3020 C.3 1 UNK 0.0788 3 O1 1.3970 3.4840 0.0070 O.3 1 UNK -0.5038 4 C1 2.6010 4.1180 -0.0010 C.ar 1 UNK 0.1535 5 C2 3.2030 4.4480 -1.2060 C.ar 1 UNK 0.0872 6 C3 4.4230 5.0980 -1.2140 C.ar 1 UNK 0.0020 7 C4 5.0510 5.4090 -0.0170 C.ar 1 UNK 0.1231 8 C5 4.4520 5.0740 1.1880 C.ar 1 UNK 0.0020 9 C6 3.2290 4.4300 1.1970 C.ar 1 UNK 0.0872 10 Cl 2.4790 4.0120 2.7050 Cl 1 UNK -0.0796 11 Cl1 2.4180 4.0590 -2.7040 Cl 1 UNK -0.0796 12 H 7.7531 6.8512 -1.1680 H 1 UNK 0.0660 13 H1 6.1450 7.0022 -1.8347 H 1 UNK 0.0660 14 H2 6.9594 5.4565 -1.8594 H 1 UNK 0.0660 15 H3 0.9730 3.2734 -0.8016 H 1 UNK 0.2923 16 H4 4.8665 5.3519 -2.1106 H 1 UNK 0.0670 17 H5 4.9195 5.3056 2.0784 H 1 UNK 0.0670 @BOND 1 11 5 1 2 2 1 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 1 7 1 7 7 8 ar 8 4 3 1 9 4 9 ar 10 8 9 ar 11 9 10 1 12 2 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 6 16 1 17 8 17 1 @MOLECULE FDBF05399 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0804 2 O -1.3390 -0.4990 0.0120 O.3 1 UNK -0.4796 3 C1 -1.4980 -1.8460 0.0060 C.ar 1 UNK 0.2144 4 N -0.4340 -2.6310 -0.0080 N.ar 1 UNK -0.2208 5 C2 -0.5440 -3.9460 -0.0090 C.ar 1 UNK 0.0430 6 C3 -1.7840 -4.5530 -0.0060 C.ar 1 UNK 0.0731 7 C4 -2.9260 -3.7630 0.0040 C.ar 1 UNK -0.0436 8 C5 -2.7770 -2.3870 0.0100 C.ar 1 UNK 0.0005 9 C6 -1.8980 -6.0550 -0.0130 C.3 1 UNK 0.4188 10 F -1.9400 -6.5140 -1.3340 F 1 UNK -0.1658 11 F1 -0.7900 -6.6090 0.6380 F 1 UNK -0.1658 12 F2 -3.0680 -6.4380 0.6510 F 1 UNK -0.1658 13 H -0.0127 1.0659 0.0081 H 1 UNK 0.0660 14 H1 0.5029 -0.3488 -0.8784 H 1 UNK 0.0660 15 H2 0.5195 -0.3586 0.8688 H 1 UNK 0.0660 16 H3 0.3080 -4.5283 -0.0121 H 1 UNK 0.0836 17 H4 -3.8645 -4.1922 0.0069 H 1 UNK 0.0625 18 H5 -3.6052 -1.7713 0.0173 H 1 UNK 0.0671 @BOND 1 10 9 1 2 9 6 1 3 9 11 1 4 9 12 1 5 5 4 ar 6 5 6 ar 7 4 3 ar 8 6 7 ar 9 1 2 1 10 7 8 ar 11 3 8 ar 12 3 2 1 13 1 13 1 14 1 14 1 15 1 15 1 16 5 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF05400 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0306 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0884 3 O -1.3390 -0.4990 0.0120 O.3 1 UNK -0.4766 4 C2 -1.4980 -1.8460 0.0060 C.ar 1 UNK 0.2146 5 N -0.4340 -2.6310 -0.0080 N.ar 1 UNK -0.2213 6 C3 -0.5440 -3.9460 -0.0090 C.ar 1 UNK 0.0314 7 C4 -1.7840 -4.5530 -0.0060 C.ar 1 UNK -0.0434 8 C5 -2.9260 -3.7630 0.0040 C.ar 1 UNK -0.0553 9 C6 -2.7770 -2.3870 0.0100 C.ar 1 UNK -0.0000 10 H 0.9848 1.8965 0.0025 H 1 UNK 0.0262 11 H1 -0.5201 1.8712 0.8901 H 1 UNK 0.0262 12 H2 -0.5364 1.8801 -0.8571 H 1 UNK 0.0262 13 H3 0.5194 -0.3581 0.8691 H 1 UNK 0.0694 14 H4 0.5031 -0.3492 -0.8781 H 1 UNK 0.0694 15 H5 0.3080 -4.5283 -0.0121 H 1 UNK 0.0831 16 H6 -1.8613 -5.5821 -0.0111 H 1 UNK 0.0633 17 H7 -3.8645 -4.1922 0.0069 H 1 UNK 0.0620 18 H8 -3.6052 -1.7713 0.0173 H 1 UNK 0.0671 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 8 ar 5 2 1 1 6 2 3 1 7 8 9 ar 8 4 9 ar 9 4 3 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 7 16 1 17 8 17 1 18 9 18 1 @MOLECULE FDBF05401 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0214 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0910 3 O -1.3390 -0.4990 0.0120 O.3 1 UNK -0.4764 4 C2 -1.4980 -1.8460 0.0060 C.ar 1 UNK 0.2146 5 N -0.4340 -2.6310 -0.0080 N.ar 1 UNK -0.2213 6 C3 -0.5440 -3.9460 -0.0090 C.ar 1 UNK 0.0314 7 C4 -1.7840 -4.5530 -0.0060 C.ar 1 UNK -0.0434 8 C5 -2.9260 -3.7630 0.0040 C.ar 1 UNK -0.0553 9 C6 -2.7770 -2.3870 0.0100 C.ar 1 UNK -0.0000 10 C7 1.4170 2.0550 -0.0000 C.3 1 UNK -0.0622 11 H -0.5358 1.8803 -0.8573 H 1 UNK 0.0295 12 H1 -0.5207 1.8716 0.8896 H 1 UNK 0.0295 13 H2 0.5194 -0.3581 0.8691 H 1 UNK 0.0697 14 H3 0.5031 -0.3492 -0.8781 H 1 UNK 0.0697 15 H4 0.3080 -4.5283 -0.0121 H 1 UNK 0.0831 16 H5 -1.8613 -5.5821 -0.0111 H 1 UNK 0.0633 17 H6 -3.8645 -4.1922 0.0069 H 1 UNK 0.0620 18 H7 -3.6052 -1.7713 0.0173 H 1 UNK 0.0671 19 H8 1.9184 1.7092 -0.8797 H 1 UNK 0.0231 20 H9 1.9336 1.7008 0.8675 H 1 UNK 0.0231 21 H10 1.4030 3.1249 0.0053 H 1 UNK 0.0231 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 8 ar 5 10 1 1 6 2 1 1 7 2 3 1 8 8 9 ar 9 4 9 ar 10 4 3 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 8 17 1 18 9 18 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF05402 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0307 2 C1 1.4170 2.0550 -0.0000 C.3 1 UNK 0.0869 3 O 1.3970 3.4840 0.0070 O.3 1 UNK -0.4893 4 C2 2.6010 4.1180 -0.0010 C.ar 1 UNK 0.1572 5 C3 3.2030 4.4480 -1.2060 C.ar 1 UNK 0.0874 6 C4 4.4230 5.0980 -1.2140 C.ar 1 UNK 0.0018 7 C5 5.0510 5.4090 -0.0170 C.ar 1 UNK 0.1199 8 C6 4.4520 5.0740 1.1880 C.ar 1 UNK 0.0018 9 C7 3.2290 4.4300 1.1970 C.ar 1 UNK 0.0874 10 Cl 2.4790 4.0120 2.7050 Cl 1 UNK -0.0796 11 Cl1 2.4180 4.0590 -2.7040 Cl 1 UNK -0.0796 12 O1 6.2540 6.0430 -0.0250 O.3 1 UNK -0.5067 13 H -0.0050 0.4561 0.0048 H 1 UNK 0.0262 14 H1 -0.5356 1.8802 -0.8575 H 1 UNK 0.0262 15 H2 -0.5204 1.8718 0.8897 H 1 UNK 0.0262 16 H3 1.9338 1.7010 0.8675 H 1 UNK 0.0694 17 H4 1.9190 1.7091 -0.8793 H 1 UNK 0.0694 18 H5 4.8665 5.3519 -2.1106 H 1 UNK 0.0670 19 H6 4.9195 5.3056 2.0784 H 1 UNK 0.0670 20 H7 6.6589 6.2694 -0.8391 H 1 UNK 0.2921 @BOND 1 11 5 1 2 6 5 ar 3 6 7 ar 4 5 4 ar 5 12 7 1 6 7 8 ar 7 4 3 1 8 4 9 ar 9 2 3 1 10 2 1 1 11 8 9 ar 12 9 10 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 8 19 1 20 12 20 1 @MOLECULE FDBF05403 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0306 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0884 3 O -1.3390 -0.4990 0.0120 O.3 1 UNK -0.4766 4 C2 -1.4980 -1.8460 0.0060 C.ar 1 UNK 0.2147 5 N -0.4340 -2.6310 -0.0080 N.ar 1 UNK -0.2208 6 C3 -0.5440 -3.9460 -0.0090 C.ar 1 UNK 0.0430 7 C4 -1.7840 -4.5530 -0.0060 C.ar 1 UNK 0.0731 8 C5 -2.9260 -3.7630 0.0040 C.ar 1 UNK -0.0436 9 C6 -2.7770 -2.3870 0.0100 C.ar 1 UNK 0.0005 10 C7 -1.8980 -6.0550 -0.0130 C.3 1 UNK 0.4188 11 F -1.9400 -6.5140 -1.3340 F 1 UNK -0.1658 12 F1 -0.7900 -6.6090 0.6380 F 1 UNK -0.1658 13 F2 -3.0680 -6.4380 0.6510 F 1 UNK -0.1658 14 H 0.9848 1.8965 0.0025 H 1 UNK 0.0262 15 H1 -0.5201 1.8712 0.8901 H 1 UNK 0.0262 16 H2 -0.5364 1.8801 -0.8571 H 1 UNK 0.0262 17 H3 0.5194 -0.3581 0.8691 H 1 UNK 0.0694 18 H4 0.5031 -0.3492 -0.8781 H 1 UNK 0.0694 19 H5 0.3080 -4.5283 -0.0121 H 1 UNK 0.0836 20 H6 -3.8645 -4.1922 0.0069 H 1 UNK 0.0625 21 H7 -3.6052 -1.7713 0.0173 H 1 UNK 0.0671 @BOND 1 11 10 1 2 10 7 1 3 10 12 1 4 10 13 1 5 6 5 ar 6 6 7 ar 7 5 4 ar 8 7 8 ar 9 2 1 1 10 2 3 1 11 8 9 ar 12 4 9 ar 13 4 3 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 6 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF05404 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0064 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0463 3 O -1.3390 -0.4990 0.0120 O.3 1 UNK -0.3949 4 C2 1.4170 2.0550 -0.0000 C.3 1 UNK 0.0463 5 O1 1.3970 3.4840 0.0070 O.3 1 UNK -0.3949 6 H -0.5358 1.8803 -0.8573 H 1 UNK 0.0309 7 H1 -0.5207 1.8716 0.8896 H 1 UNK 0.0309 8 H2 0.5194 -0.3581 0.8691 H 1 UNK 0.0558 9 H3 0.5031 -0.3492 -0.8781 H 1 UNK 0.0558 10 H4 -1.7932 -0.1860 0.8099 H 1 UNK 0.2094 11 H5 1.9338 1.7010 0.8675 H 1 UNK 0.0558 12 H6 1.9190 1.7091 -0.8793 H 1 UNK 0.0558 13 H7 0.9418 3.7971 0.8043 H 1 UNK 0.2094 @BOND 1 4 5 1 2 4 1 1 3 2 1 1 4 2 3 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 FDBF05405 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.4160 -2.4340 0.1630 O.2 1 UNK -0.2629 2 C -3.6590 -3.6240 -0.4450 C.2 1 UNK 0.3207 3 N -2.7350 -4.5530 -0.4500 N.am 1 UNK 0.0696 4 N1 -2.9650 -5.7880 -1.0660 N.am 1 UNK -0.0415 5 C1 -4.1430 -6.0340 -1.6740 C.2 1 UNK 0.4291 6 C2 -5.1430 -5.0410 -1.6790 C.2 1 UNK 0.0600 7 C3 -4.9000 -3.8490 -1.0700 C.2 1 UNK 0.0175 8 O1 -4.3430 -7.1100 -2.2160 O.2 1 UNK -0.2125 9 H -2.2644 -6.4796 -1.0555 H 1 UNK 0.4804 10 H1 -6.0497 -5.2162 -2.1396 H 1 UNK 0.0722 11 H2 -5.6229 -3.1125 -1.0663 H 1 UNK 0.0675 @BOND 1 8 5 2 2 6 5 1 3 6 7 2 4 5 4 am 5 7 2 1 6 4 3 2 7 3 2 1 8 2 1 2 9 4 9 1 10 6 10 1 11 7 11 1 @MOLECULE FDBF05406 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6590 -3.6240 -0.4450 C.2 1 UNK 0.0945 2 N -2.7350 -4.5530 -0.4500 N.2 1 UNK -0.0035 3 N1 -2.9650 -5.7880 -1.0660 N.am 1 UNK 0.0179 4 C1 -4.1430 -6.0340 -1.6740 C.2 1 UNK 0.4383 5 C2 -5.1430 -5.0410 -1.6790 C.2 1 UNK 0.0572 6 C3 -4.9000 -3.8490 -1.0700 C.2 1 UNK -0.0282 7 O -4.3430 -7.1100 -2.2160 O.2 1 UNK -0.2117 8 C4 -1.9680 -6.7680 -1.0560 C.ar 1 UNK 0.2367 9 C5 -0.6670 -6.4420 -1.4200 C.ar 1 UNK 0.0119 10 C6 0.3160 -7.4110 -1.4040 C.ar 1 UNK -0.0555 11 C7 0.0050 -8.7080 -1.0370 C.ar 1 UNK -0.0613 12 C8 -1.2900 -9.0380 -0.6800 C.ar 1 UNK -0.0555 13 C9 -2.2770 -8.0720 -0.6890 C.ar 1 UNK 0.0119 14 H -3.4757 -2.7213 0.0203 H 1 UNK 0.0889 15 H1 -6.0497 -5.2162 -2.1396 H 1 UNK 0.0721 16 H2 -5.6229 -3.1125 -1.0663 H 1 UNK 0.0638 17 H3 -0.4360 -5.4765 -1.7020 H 1 UNK 0.0684 18 H4 1.2840 -7.1676 -1.6661 H 1 UNK 0.0620 19 H5 0.7411 -9.4313 -1.0295 H 1 UNK 0.0618 20 H6 -1.5188 -10.0065 -0.4068 H 1 UNK 0.0620 21 H7 -3.2433 -8.3185 -0.4233 H 1 UNK 0.0684 @BOND 1 7 4 2 2 5 4 1 3 5 6 2 4 4 3 am 5 9 10 ar 6 9 8 ar 7 10 11 ar 8 6 1 1 9 3 8 1 10 3 2 1 11 8 13 ar 12 11 12 ar 13 13 12 ar 14 2 1 2 15 1 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 22 13 21 1 @MOLECULE FDBF05408 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6590 -3.6240 -0.4450 C.2 1 UNK 0.0828 2 N -2.7350 -4.5530 -0.4500 N.2 1 UNK 0.0186 3 N1 -2.9650 -5.7880 -1.0660 N.am 1 UNK -0.0452 4 C1 -4.1430 -6.0340 -1.6740 C.2 1 UNK 0.4288 5 C2 -5.1430 -5.0410 -1.6790 C.2 1 UNK 0.0563 6 C3 -4.9000 -3.8490 -1.0700 C.2 1 UNK -0.0307 7 O -4.3430 -7.1100 -2.2160 O.2 1 UNK -0.2125 8 H -3.4757 -2.7213 0.0203 H 1 UNK 0.0861 9 H1 -2.2644 -6.4796 -1.0555 H 1 UNK 0.4802 10 H2 -6.0497 -5.2162 -2.1396 H 1 UNK 0.0721 11 H3 -5.6229 -3.1125 -1.0663 H 1 UNK 0.0636 @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 am 5 4 5 1 6 4 7 2 7 5 6 2 8 1 8 1 9 3 9 1 10 5 10 1 11 6 11 1 @MOLECULE FDBF05409 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9930 -6.3500 -0.4310 C.3 1 UNK 0.1152 2 F -0.1240 -6.9140 -1.3710 F 1 UNK -0.2440 3 C1 0.1400 1.4270 -1.4490 C.3 1 UNK 0.0153 4 C2 0.1300 -0.0530 -1.1680 C.2 1 UNK 0.2326 5 O 1.1750 -0.6560 -1.0540 O.2 1 UNK -0.2725 6 N -1.0420 -0.7080 -1.0430 N.ar 1 UNK -0.2308 7 C3 -2.1770 0.0030 -1.0620 C.ar 1 UNK 0.3554 8 N1 -3.3950 -0.5560 -0.9500 N.ar 1 UNK -0.2004 9 C4 -3.5040 -2.0160 -0.7870 C.ar 1 UNK 0.0421 10 C5 -2.2120 -2.7990 -0.7610 C.ar 1 UNK 0.0176 11 C6 -1.0190 -2.0970 -0.8930 C.ar 1 UNK 0.0627 12 C7 0.1850 -2.7880 -0.8730 C.ar 1 UNK -0.0366 13 C8 0.1870 -4.1620 -0.7240 C.ar 1 UNK -0.0541 14 C9 -1.0040 -4.8520 -0.5940 C.ar 1 UNK -0.0162 15 C10 -2.2080 -4.1670 -0.6130 C.ar 1 UNK -0.0455 16 O1 -2.1030 1.2090 -1.1960 O.2 1 UNK -0.2440 17 H -0.6620 -6.5992 0.5555 H 1 UNK 0.0665 18 H1 -1.9805 -6.7330 -0.5827 H 1 UNK 0.0665 19 H2 1.1512 1.7707 -1.5148 H 1 UNK 0.0325 20 H3 -0.3616 1.9437 -0.6576 H 1 UNK 0.0325 21 H4 -0.3625 1.6178 -2.3742 H 1 UNK 0.0325 22 H5 -4.4200 -2.4823 -0.6949 H 1 UNK 0.0838 23 H6 1.0764 -2.2769 -0.9692 H 1 UNK 0.0639 24 H7 1.0820 -4.6755 -0.7097 H 1 UNK 0.0622 25 H8 -3.0980 -4.6805 -0.5166 H 1 UNK 0.0628 @BOND 1 3 4 1 2 2 1 1 3 16 7 2 4 4 5 2 5 4 6 am 6 7 6 ar 7 7 8 ar 8 6 11 ar 9 8 9 ar 10 11 12 ar 11 11 10 ar 12 12 13 ar 13 9 10 ar 14 10 15 ar 15 13 14 ar 16 15 14 ar 17 14 1 1 18 1 17 1 19 1 18 1 20 3 19 1 21 3 20 1 22 3 21 1 23 9 22 1 24 12 23 1 25 13 24 1 26 15 25 1 @MOLECULE FDBF05410 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6890 0.9530 0.2790 C.3 1 UNK -0.0383 2 C1 -5.9350 1.7970 0.2050 C.ar 1 UNK -0.0323 3 C2 -7.1530 1.2840 0.6090 C.ar 1 UNK 0.0305 4 N -8.2470 2.0190 0.5540 N.ar 1 UNK -0.2630 5 C3 -8.2270 3.2580 0.1030 C.ar 1 UNK 0.0276 6 C4 -7.0470 3.8370 -0.3240 C.ar 1 UNK -0.0433 7 C5 -5.8750 3.0970 -0.2740 C.ar 1 UNK -0.0560 8 H -3.8530 1.5195 -0.0746 H 1 UNK 0.0278 9 H1 -4.8120 0.0813 -0.3292 H 1 UNK 0.0278 10 H2 -4.5172 0.6589 1.2933 H 1 UNK 0.0278 11 H3 -7.2073 0.3143 0.9579 H 1 UNK 0.0832 12 H4 -9.1033 3.8020 0.0685 H 1 UNK 0.0829 13 H5 -7.0380 4.8073 -0.6755 H 1 UNK 0.0633 14 H6 -4.9795 3.5042 -0.5859 H 1 UNK 0.0621 @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 1 8 1 9 1 9 1 10 1 10 1 11 3 11 1 12 5 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF05411 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9930 -6.3500 -0.4310 C.3 1 UNK 0.2201 2 F -0.1240 -6.9140 -1.3710 F 1 UNK -0.2310 3 C1 -0.5200 -6.7070 0.9790 C.3 1 UNK 0.4247 4 F1 -1.3150 -6.0420 1.9200 F 1 UNK -0.1673 5 F2 -0.6270 -8.0880 1.1720 F 1 UNK -0.1673 6 F3 0.8140 -6.3160 1.1370 F 1 UNK -0.1673 7 C2 0.1400 1.4270 -1.4490 C.3 1 UNK 0.0153 8 C3 0.1300 -0.0530 -1.1680 C.2 1 UNK 0.2326 9 O 1.1750 -0.6560 -1.0540 O.2 1 UNK -0.2725 10 N -1.0420 -0.7080 -1.0430 N.ar 1 UNK -0.2308 11 C4 -2.1770 0.0030 -1.0620 C.ar 1 UNK 0.3554 12 N1 -3.3950 -0.5560 -0.9500 N.ar 1 UNK -0.2004 13 C5 -3.5040 -2.0160 -0.7870 C.ar 1 UNK 0.0421 14 C6 -2.2120 -2.7990 -0.7610 C.ar 1 UNK 0.0176 15 C7 -1.0190 -2.0970 -0.8930 C.ar 1 UNK 0.0627 16 C8 0.1850 -2.7880 -0.8730 C.ar 1 UNK -0.0366 17 C9 0.1870 -4.1620 -0.7240 C.ar 1 UNK -0.0536 18 C10 -1.0040 -4.8520 -0.5940 C.ar 1 UNK -0.0045 19 C11 -2.2080 -4.1670 -0.6130 C.ar 1 UNK -0.0450 20 O1 -2.1030 1.2090 -1.1960 O.2 1 UNK -0.2440 21 H -1.9807 -6.7325 -0.5827 H 1 UNK 0.0794 22 H1 1.1512 1.7707 -1.5148 H 1 UNK 0.0325 23 H2 -0.3616 1.9437 -0.6576 H 1 UNK 0.0325 24 H3 -0.3625 1.6178 -2.3742 H 1 UNK 0.0325 25 H4 -4.4200 -2.4823 -0.6949 H 1 UNK 0.0838 26 H5 1.0764 -2.2769 -0.9692 H 1 UNK 0.0639 27 H6 1.0820 -4.6755 -0.7097 H 1 UNK 0.0622 28 H7 -3.0980 -4.6805 -0.5166 H 1 UNK 0.0628 @BOND 1 7 8 1 2 2 1 1 3 20 11 2 4 8 9 2 5 8 10 am 6 11 10 ar 7 11 12 ar 8 10 15 ar 9 12 13 ar 10 15 16 ar 11 15 14 ar 12 16 17 ar 13 13 14 ar 14 14 19 ar 15 17 18 ar 16 19 18 ar 17 18 1 1 18 1 3 1 19 3 6 1 20 3 5 1 21 3 4 1 22 1 21 1 23 7 22 1 24 7 23 1 25 7 24 1 26 13 25 1 27 16 26 1 28 17 27 1 29 19 28 1 @MOLECULE FDBF05412 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9930 -6.3500 -0.4310 C.3 1 UNK 0.2201 2 F -0.1240 -6.9140 -1.3710 F 1 UNK -0.2310 3 C1 -2.4050 -6.8970 -0.6490 C.3 1 UNK 0.4247 4 F1 -2.8950 -6.4470 -1.8800 F 1 UNK -0.1673 5 F2 -2.3690 -8.2960 -0.6450 F 1 UNK -0.1673 6 F3 -3.2430 -6.4500 0.3780 F 1 UNK -0.1673 7 C2 0.1400 1.4270 -1.4490 C.3 1 UNK 0.0153 8 C3 0.1300 -0.0530 -1.1680 C.2 1 UNK 0.2326 9 O 1.1750 -0.6560 -1.0540 O.2 1 UNK -0.2725 10 N -1.0420 -0.7080 -1.0430 N.ar 1 UNK -0.2308 11 C4 -2.1770 0.0030 -1.0620 C.ar 1 UNK 0.3554 12 N1 -3.3950 -0.5560 -0.9500 N.ar 1 UNK -0.2004 13 C5 -3.5040 -2.0160 -0.7870 C.ar 1 UNK 0.0421 14 C6 -2.2120 -2.7990 -0.7610 C.ar 1 UNK 0.0176 15 C7 -1.0190 -2.0970 -0.8930 C.ar 1 UNK 0.0627 16 C8 0.1850 -2.7880 -0.8730 C.ar 1 UNK -0.0366 17 C9 0.1870 -4.1620 -0.7240 C.ar 1 UNK -0.0536 18 C10 -1.0040 -4.8520 -0.5940 C.ar 1 UNK -0.0045 19 C11 -2.2080 -4.1670 -0.6130 C.ar 1 UNK -0.0450 20 O1 -2.1030 1.2090 -1.1960 O.2 1 UNK -0.2440 21 H -0.6625 -6.5996 0.5556 H 1 UNK 0.0794 22 H1 1.1512 1.7707 -1.5148 H 1 UNK 0.0325 23 H2 -0.3616 1.9437 -0.6576 H 1 UNK 0.0325 24 H3 -0.3625 1.6178 -2.3742 H 1 UNK 0.0325 25 H4 -4.4200 -2.4823 -0.6949 H 1 UNK 0.0838 26 H5 1.0764 -2.2769 -0.9692 H 1 UNK 0.0639 27 H6 1.0820 -4.6755 -0.7097 H 1 UNK 0.0622 28 H7 -3.0980 -4.6805 -0.5166 H 1 UNK 0.0628 @BOND 1 4 3 1 2 7 8 1 3 2 1 1 4 20 11 2 5 8 9 2 6 8 10 am 7 11 10 ar 8 11 12 ar 9 10 15 ar 10 12 13 ar 11 15 16 ar 12 15 14 ar 13 16 17 ar 14 13 14 ar 15 14 19 ar 16 17 18 ar 17 3 5 1 18 3 1 1 19 3 6 1 20 19 18 ar 21 18 1 1 22 1 21 1 23 7 22 1 24 7 23 1 25 7 24 1 26 13 25 1 27 16 26 1 28 17 27 1 29 19 28 1 @MOLECULE FDBF05413 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1400 1.4270 -1.4490 C.3 1 UNK 0.0131 2 C1 0.1300 -0.0530 -1.1680 C.2 1 UNK 0.2243 3 O 1.1750 -0.6560 -1.0540 O.2 1 UNK -0.2751 4 N -1.0420 -0.7080 -1.0430 N.am 1 UNK -0.1930 5 C2 -2.1770 0.0030 -1.0620 C.2 1 UNK 0.3295 6 N1 -3.3950 -0.5560 -0.9500 N.am 1 UNK -0.2160 7 C3 -3.5040 -2.0160 -0.7870 C.3 1 UNK 0.0591 8 C4 -2.2120 -2.7990 -0.7610 C.ar 1 UNK -0.0067 9 C5 -1.0190 -2.0970 -0.8930 C.ar 1 UNK 0.0501 10 C6 0.1850 -2.7880 -0.8730 C.ar 1 UNK -0.0395 11 C7 0.1870 -4.1620 -0.7240 C.ar 1 UNK -0.0600 12 C8 -1.0040 -4.8520 -0.5940 C.ar 1 UNK -0.0613 13 C9 -2.2080 -4.1670 -0.6130 C.ar 1 UNK -0.0552 14 O1 -2.1030 1.2090 -1.1960 O.2 1 UNK -0.2503 15 N2 -4.5180 0.2210 -0.9830 N.3 1 UNK -0.2395 16 C10 -4.6890 0.9530 0.2790 C.3 1 UNK 0.0024 17 H 1.1512 1.7707 -1.5148 H 1 UNK 0.0323 18 H1 -0.3616 1.9437 -0.6576 H 1 UNK 0.0323 19 H2 -0.3625 1.6178 -2.3742 H 1 UNK 0.0323 20 H3 -4.0918 -2.3890 -1.5995 H 1 UNK 0.0530 21 H4 -3.9354 -2.1572 0.1819 H 1 UNK 0.0530 22 H5 1.0764 -2.2769 -0.9692 H 1 UNK 0.0636 23 H6 1.0820 -4.6755 -0.7097 H 1 UNK 0.0618 24 H7 -0.9961 -5.8780 -0.4827 H 1 UNK 0.0618 25 H8 -3.0980 -4.6805 -0.5166 H 1 UNK 0.0621 26 H9 -5.3316 -0.3750 -1.1358 H 1 UNK 0.1442 27 H10 -3.8384 1.5805 0.4454 H 1 UNK 0.0405 28 H11 -4.7815 0.2562 1.0858 H 1 UNK 0.0405 29 H12 -5.5716 1.5555 0.2251 H 1 UNK 0.0405 @BOND 1 1 2 1 2 14 5 2 3 2 3 2 4 2 4 am 5 5 4 am 6 5 6 am 7 4 9 1 8 15 6 1 9 15 16 1 10 6 7 1 11 9 10 ar 12 9 8 ar 13 10 11 ar 14 7 8 1 15 8 13 ar 16 11 12 ar 17 13 12 ar 18 1 17 1 19 1 18 1 20 1 19 1 21 7 20 1 22 7 21 1 23 10 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 30 16 29 1 @MOLECULE FDBF05414 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.5180 0.2210 -0.9830 N.4 1 UNK 0.2219 2 C -4.6890 0.9530 0.2790 C.3 1 UNK -0.0080 3 C1 -5.9350 1.7970 0.2050 C.ar 1 UNK 0.0150 4 C2 -7.1530 1.2840 0.6090 C.ar 1 UNK 0.0358 5 N1 -8.2470 2.0190 0.5540 N.ar 1 UNK -0.2628 6 C3 -8.2270 3.2580 0.1030 C.ar 1 UNK 0.0276 7 C4 -7.0470 3.8370 -0.3240 C.ar 1 UNK -0.0432 8 C5 -5.8750 3.0970 -0.2740 C.ar 1 UNK -0.0507 9 H -3.6745 -0.3504 -0.9330 H 1 UNK 0.1997 10 H1 -4.4337 0.8851 -1.7525 H 1 UNK 0.1997 11 H2 -5.3271 -0.3800 -1.1397 H 1 UNK 0.1997 12 H3 -3.8403 1.5835 0.4434 H 1 UNK 0.0866 13 H4 -4.7774 0.2564 1.0863 H 1 UNK 0.0866 14 H5 -7.2073 0.3143 0.9579 H 1 UNK 0.0834 15 H6 -9.1033 3.8020 0.0685 H 1 UNK 0.0829 16 H7 -7.0380 4.8073 -0.6755 H 1 UNK 0.0633 17 H8 -4.9795 3.5042 -0.5859 H 1 UNK 0.0623 @BOND 1 1 2 1 2 7 8 ar 3 7 6 ar 4 8 3 ar 5 6 5 ar 6 3 2 1 7 3 4 ar 8 5 4 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 6 15 1 16 7 16 1 17 8 17 1 @MOLECULE FDBF05415 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9930 -6.3500 -0.4310 C.3 1 UNK 0.1152 2 F -0.1240 -6.9140 -1.3710 F 1 UNK -0.2440 3 C1 0.1400 1.4270 -1.4490 C.3 1 UNK 0.0131 4 C2 0.1300 -0.0530 -1.1680 C.2 1 UNK 0.2243 5 O 1.1750 -0.6560 -1.0540 O.2 1 UNK -0.2751 6 N -1.0420 -0.7080 -1.0430 N.am 1 UNK -0.1930 7 C3 -2.1770 0.0030 -1.0620 C.2 1 UNK 0.3295 8 N1 -3.3950 -0.5560 -0.9500 N.am 1 UNK -0.2160 9 C4 -3.5040 -2.0160 -0.7870 C.3 1 UNK 0.0591 10 C5 -2.2120 -2.7990 -0.7610 C.ar 1 UNK -0.0064 11 C6 -1.0190 -2.0970 -0.8930 C.ar 1 UNK 0.0502 12 C7 0.1850 -2.7880 -0.8730 C.ar 1 UNK -0.0391 13 C8 0.1870 -4.1620 -0.7240 C.ar 1 UNK -0.0543 14 C9 -1.0040 -4.8520 -0.5940 C.ar 1 UNK -0.0165 15 C10 -2.2080 -4.1670 -0.6130 C.ar 1 UNK -0.0496 16 O1 -2.1030 1.2090 -1.1960 O.2 1 UNK -0.2503 17 N2 -4.5180 0.2210 -0.9830 N.3 1 UNK -0.2395 18 C11 -4.6890 0.9530 0.2790 C.3 1 UNK 0.0024 19 H -0.6620 -6.5992 0.5555 H 1 UNK 0.0665 20 H1 -1.9805 -6.7330 -0.5827 H 1 UNK 0.0665 21 H2 1.1512 1.7707 -1.5148 H 1 UNK 0.0323 22 H3 -0.3616 1.9437 -0.6576 H 1 UNK 0.0323 23 H4 -0.3625 1.6178 -2.3742 H 1 UNK 0.0323 24 H5 -4.0918 -2.3890 -1.5995 H 1 UNK 0.0530 25 H6 -3.9354 -2.1572 0.1819 H 1 UNK 0.0530 26 H7 1.0764 -2.2769 -0.9692 H 1 UNK 0.0636 27 H8 1.0820 -4.6755 -0.7097 H 1 UNK 0.0622 28 H9 -3.0980 -4.6805 -0.5166 H 1 UNK 0.0625 29 H10 -5.3316 -0.3750 -1.1358 H 1 UNK 0.1442 30 H11 -3.8384 1.5805 0.4454 H 1 UNK 0.0405 31 H12 -4.7815 0.2562 1.0858 H 1 UNK 0.0405 32 H13 -5.5716 1.5555 0.2251 H 1 UNK 0.0405 @BOND 1 3 4 1 2 2 1 1 3 16 7 2 4 4 5 2 5 4 6 am 6 7 6 am 7 7 8 am 8 6 11 1 9 17 8 1 10 17 18 1 11 8 9 1 12 11 12 ar 13 11 10 ar 14 12 13 ar 15 9 10 1 16 10 15 ar 17 13 14 ar 18 15 14 ar 19 14 1 1 20 1 19 1 21 1 20 1 22 3 21 1 23 3 22 1 24 3 23 1 25 9 24 1 26 9 25 1 27 12 26 1 28 13 27 1 29 15 28 1 30 17 29 1 31 18 30 1 32 18 31 1 33 18 32 1 @MOLECULE FDBF05416 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1400 1.4270 -1.4490 C.3 1 UNK 0.0153 2 C1 0.1300 -0.0530 -1.1680 C.2 1 UNK 0.2326 3 O 1.1750 -0.6560 -1.0540 O.2 1 UNK -0.2725 4 N -1.0420 -0.7080 -1.0430 N.ar 1 UNK -0.2308 5 C2 -2.1770 0.0030 -1.0620 C.ar 1 UNK 0.3554 6 N1 -3.3950 -0.5560 -0.9500 N.ar 1 UNK -0.2004 7 C3 -3.5040 -2.0160 -0.7870 C.ar 1 UNK 0.0421 8 C4 -2.2120 -2.7990 -0.7610 C.ar 1 UNK 0.0173 9 C5 -1.0190 -2.0970 -0.8930 C.ar 1 UNK 0.0627 10 C6 0.1850 -2.7880 -0.8730 C.ar 1 UNK -0.0370 11 C7 0.1870 -4.1620 -0.7240 C.ar 1 UNK -0.0598 12 C8 -1.0040 -4.8520 -0.5940 C.ar 1 UNK -0.0610 13 C9 -2.2080 -4.1670 -0.6130 C.ar 1 UNK -0.0512 14 O1 -2.1030 1.2090 -1.1960 O.2 1 UNK -0.2440 15 H 1.1512 1.7707 -1.5148 H 1 UNK 0.0325 16 H1 -0.3616 1.9437 -0.6576 H 1 UNK 0.0325 17 H2 -0.3625 1.6178 -2.3742 H 1 UNK 0.0325 18 H3 -4.4200 -2.4823 -0.6949 H 1 UNK 0.0838 19 H4 1.0764 -2.2769 -0.9692 H 1 UNK 0.0638 20 H5 1.0820 -4.6755 -0.7097 H 1 UNK 0.0618 21 H6 -0.9961 -5.8780 -0.4827 H 1 UNK 0.0618 22 H7 -3.0980 -4.6805 -0.5166 H 1 UNK 0.0625 @BOND 1 1 2 1 2 2 3 2 3 2 4 am 4 4 5 ar 5 4 9 ar 6 5 6 ar 7 5 14 2 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 1 15 1 17 1 16 1 18 1 17 1 19 7 18 1 20 10 19 1 21 11 20 1 22 12 21 1 23 13 22 1 @MOLECULE FDBF05417 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0520 1.5460 -0.0210 C.3 1 UNK -0.0598 2 C1 -0.0080 0.0160 -0.0010 C.3 1 UNK -0.0114 3 C2 -1.4130 -0.5270 0.0110 C.ar 1 UNK 0.0730 4 N -2.0380 -0.7810 -1.1450 N.ar 1 UNK -0.1967 5 C3 -3.2510 -1.2560 -1.1860 C.ar 1 UNK 0.2672 6 N1 -3.9510 -1.5080 -0.0510 N.ar 1 UNK -0.1807 7 C4 -3.3650 -1.2620 1.1750 C.ar 1 UNK 0.2883 8 C5 -2.0400 -0.7500 1.1930 C.ar 1 UNK 0.1492 9 Cl -1.2400 -0.4170 2.6970 Cl 1 UNK -0.0733 10 N2 -4.0160 -1.4940 2.2930 N.pl3 1 UNK -0.3043 11 H 0.9461 1.9314 -0.0295 H 1 UNK 0.0233 12 H1 -0.5634 1.8995 0.8498 H 1 UNK 0.0233 13 H2 -0.5695 1.8765 -0.8973 H 1 UNK 0.0233 14 H3 0.5095 -0.3144 0.8753 H 1 UNK 0.0326 15 H4 0.5033 -0.3374 -0.8720 H 1 UNK 0.0326 16 H5 -3.6886 -1.4446 -2.1014 H 1 UNK 0.1619 17 H6 -4.8680 -1.8629 -0.1012 H 1 UNK 0.4558 18 H7 -4.9338 -1.8490 2.2636 H 1 UNK 0.1478 19 H8 -3.5858 -1.3128 3.1598 H 1 UNK 0.1478 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 7 ar 5 1 2 1 6 2 3 1 7 3 8 ar 8 7 8 ar 9 7 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 5 16 1 17 6 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF05418 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2010 -3.3560 4.1640 O.3 1 UNK -0.5065 2 C -5.2700 -4.5600 4.7920 C.ar 1 UNK 0.1200 3 C1 -4.9330 -4.6640 6.1330 C.ar 1 UNK -0.0061 4 C2 -5.0080 -5.8880 6.7700 C.ar 1 UNK -0.0441 5 C3 -5.4100 -7.0100 6.0690 C.ar 1 UNK -0.0584 6 C4 -5.7420 -6.9090 4.7300 C.ar 1 UNK -0.0580 7 C5 -5.6730 -5.6870 4.0900 C.ar 1 UNK -0.0199 8 C6 -4.6470 -6.0010 8.2290 C.3 1 UNK -0.0393 9 C7 -4.4950 -3.4420 6.8980 C.3 1 UNK -0.0360 10 H -5.4289 -3.2865 3.2578 H 1 UNK 0.2921 11 H1 -5.4624 -7.9240 6.5454 H 1 UNK 0.0620 12 H2 -6.0416 -7.7477 4.2086 H 1 UNK 0.0619 13 H3 -5.9208 -5.6122 3.0910 H 1 UNK 0.0654 14 H4 -4.7641 -7.0156 8.5479 H 1 UNK 0.0278 15 H5 -5.2902 -5.3694 8.8055 H 1 UNK 0.0278 16 H6 -3.6304 -5.6981 8.3694 H 1 UNK 0.0278 17 H7 -4.4974 -2.5934 6.2463 H 1 UNK 0.0279 18 H8 -3.5074 -3.5954 7.2801 H 1 UNK 0.0279 19 H9 -5.1691 -3.2694 7.7108 H 1 UNK 0.0279 @BOND 1 7 6 ar 2 7 2 ar 3 1 2 1 4 6 5 ar 5 2 3 ar 6 5 4 ar 7 3 4 ar 8 3 9 1 9 4 8 1 10 1 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 19 9 19 1 @MOLECULE FDBF05419 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0520 1.5460 -0.0210 C.3 1 UNK -0.0598 2 C1 -0.0080 0.0160 -0.0010 C.3 1 UNK -0.0114 3 C2 -1.4130 -0.5270 0.0110 C.ar 1 UNK 0.0730 4 N -2.0380 -0.7810 -1.1450 N.ar 1 UNK -0.1967 5 C3 -3.2510 -1.2560 -1.1860 C.ar 1 UNK 0.2672 6 N1 -3.9510 -1.5080 -0.0510 N.ar 1 UNK -0.1805 7 C4 -3.3650 -1.2620 1.1750 C.ar 1 UNK 0.2907 8 C5 -2.0400 -0.7500 1.1930 C.ar 1 UNK 0.1494 9 Cl -1.2400 -0.4170 2.6970 Cl 1 UNK -0.0733 10 N2 -4.0160 -1.4940 2.2930 N.pl3 1 UNK -0.2935 11 C6 -5.4240 -1.8950 2.2520 C.3 1 UNK 0.0027 12 H 0.9461 1.9314 -0.0295 H 1 UNK 0.0233 13 H1 -0.5634 1.8995 0.8498 H 1 UNK 0.0233 14 H2 -0.5695 1.8765 -0.8973 H 1 UNK 0.0233 15 H3 0.5095 -0.3144 0.8753 H 1 UNK 0.0326 16 H4 0.5033 -0.3374 -0.8720 H 1 UNK 0.0326 17 H5 -3.6886 -1.4446 -2.1014 H 1 UNK 0.1619 18 H6 -4.8680 -1.8629 -0.1012 H 1 UNK 0.4558 19 H7 -3.5568 -1.3982 3.1586 H 1 UNK 0.1512 20 H8 -5.7506 -1.9467 1.2344 H 1 UNK 0.0427 21 H9 -6.0151 -1.1763 2.7802 H 1 UNK 0.0427 22 H10 -5.5350 -2.8550 2.7114 H 1 UNK 0.0427 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 7 ar 5 1 2 1 6 2 3 1 7 3 8 ar 8 7 8 ar 9 7 10 1 10 8 9 1 11 11 10 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 6 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF05420 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.5630 -3.3240 2.7820 C.3 1 UNK 0.0788 2 O -5.2010 -3.3560 4.1640 O.3 1 UNK -0.4948 3 C1 -5.2700 -4.5600 4.7920 C.ar 1 UNK 0.1232 4 C2 -4.9330 -4.6640 6.1330 C.ar 1 UNK -0.0059 5 C3 -5.0080 -5.8880 6.7700 C.ar 1 UNK -0.0441 6 C4 -5.4100 -7.0100 6.0690 C.ar 1 UNK -0.0584 7 C5 -5.7420 -6.9090 4.7300 C.ar 1 UNK -0.0580 8 C6 -5.6730 -5.6870 4.0900 C.ar 1 UNK -0.0197 9 C7 -4.6470 -6.0010 8.2290 C.3 1 UNK -0.0393 10 C8 -4.4950 -3.4420 6.8980 C.3 1 UNK -0.0360 11 H -5.4658 -2.3251 2.4109 H 1 UNK 0.0660 12 H1 -6.5765 -3.6486 2.6712 H 1 UNK 0.0660 13 H2 -4.9177 -3.9743 2.2291 H 1 UNK 0.0660 14 H3 -5.4624 -7.9240 6.5454 H 1 UNK 0.0620 15 H4 -6.0416 -7.7477 4.2086 H 1 UNK 0.0619 16 H5 -5.9208 -5.6122 3.0910 H 1 UNK 0.0654 17 H6 -4.7641 -7.0156 8.5479 H 1 UNK 0.0278 18 H7 -5.2902 -5.3694 8.8055 H 1 UNK 0.0278 19 H8 -3.6304 -5.6981 8.3694 H 1 UNK 0.0278 20 H9 -4.4974 -2.5934 6.2463 H 1 UNK 0.0279 21 H10 -3.5074 -3.5954 7.2801 H 1 UNK 0.0279 22 H11 -5.1691 -3.2694 7.7108 H 1 UNK 0.0279 @BOND 1 1 2 1 2 8 7 ar 3 8 3 ar 4 2 3 1 5 7 6 ar 6 3 4 ar 7 6 5 ar 8 4 5 ar 9 4 10 1 10 5 9 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 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF05421 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.2010 -3.3560 4.1640 O.3 1 UNK -0.5065 2 C -5.2700 -4.5600 4.7920 C.ar 1 UNK 0.1200 3 C1 -4.9330 -4.6640 6.1330 C.ar 1 UNK -0.0059 4 C2 -5.0080 -5.8880 6.7700 C.ar 1 UNK -0.0412 5 C3 -5.4100 -7.0100 6.0690 C.ar 1 UNK -0.0471 6 C4 -5.7420 -6.9090 4.7300 C.ar 1 UNK -0.0551 7 C5 -5.6730 -5.6870 4.0900 C.ar 1 UNK -0.0197 8 C6 -4.6470 -6.0010 8.2290 C.3 1 UNK -0.0391 9 C7 -4.4950 -3.4420 6.8980 C.3 1 UNK -0.0360 10 C8 -5.4860 -8.3440 6.7650 C.3 1 UNK -0.0394 11 H -5.4289 -3.2865 3.2578 H 1 UNK 0.2921 12 H1 -6.0416 -7.7477 4.2086 H 1 UNK 0.0621 13 H2 -5.9208 -5.6122 3.0910 H 1 UNK 0.0654 14 H3 -4.7641 -7.0156 8.5479 H 1 UNK 0.0278 15 H4 -5.2902 -5.3694 8.8055 H 1 UNK 0.0278 16 H5 -3.6304 -5.6981 8.3694 H 1 UNK 0.0278 17 H6 -4.4974 -2.5934 6.2463 H 1 UNK 0.0279 18 H7 -3.5074 -3.5954 7.2801 H 1 UNK 0.0279 19 H8 -5.1691 -3.2694 7.7108 H 1 UNK 0.0279 20 H9 -5.8131 -9.0901 6.0713 H 1 UNK 0.0278 21 H10 -6.1799 -8.2835 7.5773 H 1 UNK 0.0278 22 H11 -4.5190 -8.6059 7.1408 H 1 UNK 0.0278 @BOND 1 7 6 ar 2 7 2 ar 3 1 2 1 4 6 5 ar 5 2 3 ar 6 5 10 1 7 5 4 ar 8 3 4 ar 9 3 9 1 10 4 8 1 11 1 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 22 10 22 1 @MOLECULE FDBF05422 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0520 1.5460 -0.0210 C.3 1 UNK -0.0598 2 C1 -0.0080 0.0160 -0.0010 C.3 1 UNK -0.0114 3 C2 -1.4130 -0.5270 0.0110 C.ar 1 UNK 0.0730 4 N -2.0380 -0.7810 -1.1450 N.ar 1 UNK -0.1967 5 C3 -3.2510 -1.2560 -1.1860 C.ar 1 UNK 0.2672 6 N1 -3.9510 -1.5080 -0.0510 N.ar 1 UNK -0.1805 7 C4 -3.3650 -1.2620 1.1750 C.ar 1 UNK 0.2909 8 C5 -2.0400 -0.7500 1.1930 C.ar 1 UNK 0.1494 9 Cl -1.2400 -0.4170 2.6970 Cl 1 UNK -0.0733 10 N2 -4.0160 -1.4940 2.2930 N.pl3 1 UNK -0.2907 11 C6 -5.4240 -1.8950 2.2520 C.3 1 UNK 0.0114 12 C7 -5.5630 -3.3240 2.7820 C.3 1 UNK -0.0494 13 H 0.9461 1.9314 -0.0295 H 1 UNK 0.0233 14 H1 -0.5634 1.8995 0.8498 H 1 UNK 0.0233 15 H2 -0.5695 1.8765 -0.8973 H 1 UNK 0.0233 16 H3 0.5095 -0.3144 0.8753 H 1 UNK 0.0326 17 H4 0.5033 -0.3374 -0.8720 H 1 UNK 0.0326 18 H5 -3.6886 -1.4446 -2.1014 H 1 UNK 0.1619 19 H6 -4.8680 -1.8629 -0.1012 H 1 UNK 0.4558 20 H7 -3.5568 -1.3982 3.1586 H 1 UNK 0.1515 21 H8 -5.7776 -1.8528 1.2430 H 1 UNK 0.0460 22 H9 -6.0018 -1.2311 2.8605 H 1 UNK 0.0460 23 H10 -4.9852 -3.9879 2.1735 H 1 UNK 0.0245 24 H11 -6.5917 -3.6170 2.7520 H 1 UNK 0.0245 25 H12 -5.2094 -3.3662 3.7910 H 1 UNK 0.0245 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 7 ar 5 1 2 1 6 2 3 1 7 3 8 ar 8 7 8 ar 9 7 10 1 10 8 9 1 11 11 10 1 12 11 12 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 10 20 1 21 11 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF05423 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4130 -0.5270 0.0110 C.ar 1 UNK 0.0596 2 N -2.0380 -0.7810 -1.1450 N.ar 1 UNK -0.2001 3 C1 -3.2510 -1.2560 -1.1860 C.ar 1 UNK 0.2669 4 N1 -3.9510 -1.5080 -0.0510 N.ar 1 UNK -0.1806 5 C2 -3.3650 -1.2620 1.1750 C.ar 1 UNK 0.2907 6 C3 -2.0400 -0.7500 1.1930 C.ar 1 UNK 0.1463 7 Cl -1.2400 -0.4170 2.6970 Cl 1 UNK -0.0736 8 N2 -4.0160 -1.4940 2.2930 N.pl3 1 UNK -0.2882 9 C4 -5.4240 -1.8950 2.2520 C.3 1 UNK 0.0374 10 C5 -5.5630 -3.3240 2.7820 C.3 1 UNK 0.0598 11 O -5.2010 -3.3560 4.1640 O.3 1 UNK -0.3935 12 H -0.4487 -0.1594 0.0030 H 1 UNK 0.0849 13 H1 -3.6886 -1.4446 -2.1014 H 1 UNK 0.1619 14 H2 -4.8680 -1.8629 -0.1012 H 1 UNK 0.4558 15 H3 -3.5568 -1.3982 3.1586 H 1 UNK 0.1516 16 H4 -5.7776 -1.8528 1.2430 H 1 UNK 0.0485 17 H5 -6.0018 -1.2311 2.8605 H 1 UNK 0.0485 18 H6 -4.9176 -3.9740 2.2290 H 1 UNK 0.0573 19 H7 -6.5764 -3.6490 2.6708 H 1 UNK 0.0573 20 H8 -4.2823 -3.0613 4.2645 H 1 UNK 0.2095 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 4 5 ar 5 1 6 ar 6 5 6 ar 7 5 8 1 8 6 7 1 9 9 8 1 10 9 10 1 11 10 11 1 12 1 12 1 13 3 13 1 14 4 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 FDBF05424 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.9120 -9.7430 8.1250 O.3 1 UNK -0.3947 2 C -5.2700 -4.5600 4.7920 C.ar 1 UNK -0.0586 3 C1 -4.9330 -4.6640 6.1330 C.ar 1 UNK -0.0473 4 C2 -5.0080 -5.8880 6.7700 C.ar 1 UNK -0.0443 5 C3 -5.4100 -7.0100 6.0690 C.ar 1 UNK -0.0420 6 C4 -5.7420 -6.9090 4.7300 C.ar 1 UNK -0.0582 7 C5 -5.6730 -5.6870 4.0900 C.ar 1 UNK -0.0612 8 C6 -4.6470 -6.0010 8.2290 C.3 1 UNK -0.0392 9 C7 -4.4950 -3.4420 6.8980 C.3 1 UNK -0.0395 10 C8 -5.4860 -8.3440 6.7650 C.3 1 UNK -0.0042 11 C9 -6.8400 -8.4780 7.4650 C.3 1 UNK 0.0482 12 H -7.7704 -9.8278 8.5687 H 1 UNK 0.2094 13 H1 -5.2211 -3.6454 4.3165 H 1 UNK 0.0620 14 H2 -6.0416 -7.7477 4.2086 H 1 UNK 0.0620 15 H3 -5.9208 -5.6122 3.0910 H 1 UNK 0.0618 16 H4 -4.7641 -7.0156 8.5479 H 1 UNK 0.0278 17 H5 -5.2902 -5.3694 8.8055 H 1 UNK 0.0278 18 H6 -3.6304 -5.6981 8.3694 H 1 UNK 0.0278 19 H7 -4.4974 -2.5934 6.2463 H 1 UNK 0.0278 20 H8 -3.5074 -3.5954 7.2801 H 1 UNK 0.0278 21 H9 -5.1691 -3.2694 7.7108 H 1 UNK 0.0278 22 H10 -4.7016 -8.4135 7.4894 H 1 UNK 0.0335 23 H11 -5.3775 -9.1283 6.0453 H 1 UNK 0.0335 24 H12 -7.6244 -8.4086 6.7406 H 1 UNK 0.0560 25 H13 -6.9485 -7.6936 8.1847 H 1 UNK 0.0560 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 2 3 ar 5 5 10 1 6 5 4 ar 7 3 4 ar 8 3 9 1 9 10 11 1 10 4 8 1 11 11 1 1 12 1 12 1 13 2 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 FDBF05425 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.9120 -9.7430 8.1250 O.3 1 UNK -0.3803 2 C -8.1430 -9.9700 8.8150 C.3 1 UNK 0.0448 3 C1 -8.1080 -11.3470 9.4800 C.3 1 UNK -0.0416 4 C2 -5.4860 -8.3440 6.7650 C.3 1 UNK -0.0416 5 C3 -6.8400 -8.4780 7.4650 C.3 1 UNK 0.0448 6 H -8.9546 -9.9306 8.1189 H 1 UNK 0.0557 7 H1 -8.2774 -9.2162 9.5624 H 1 UNK 0.0557 8 H2 -7.9736 -12.1007 8.7325 H 1 UNK 0.0252 9 H3 -9.0295 -11.5172 9.9965 H 1 UNK 0.0252 10 H4 -7.2964 -11.3864 10.1761 H 1 UNK 0.0252 11 H5 -5.4322 -7.3965 6.2707 H 1 UNK 0.0252 12 H6 -5.3774 -9.1284 6.0454 H 1 UNK 0.0252 13 H7 -4.7016 -8.4134 7.4894 H 1 UNK 0.0252 14 H8 -7.6244 -8.4086 6.7406 H 1 UNK 0.0557 15 H9 -6.9485 -7.6936 8.1847 H 1 UNK 0.0557 @BOND 1 4 5 1 2 5 1 1 3 1 2 1 4 2 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 @MOLECULE FDBF05426 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.9120 -9.7430 8.1250 O.3 1 UNK -0.3947 2 O1 -5.2010 -3.3560 4.1640 O.3 1 UNK -0.5065 3 C -5.2700 -4.5600 4.7920 C.ar 1 UNK 0.1200 4 C1 -4.9330 -4.6640 6.1330 C.ar 1 UNK -0.0059 5 C2 -5.0080 -5.8880 6.7700 C.ar 1 UNK -0.0408 6 C3 -5.4100 -7.0100 6.0690 C.ar 1 UNK -0.0418 7 C4 -5.7420 -6.9090 4.7300 C.ar 1 UNK -0.0548 8 C5 -5.6730 -5.6870 4.0900 C.ar 1 UNK -0.0196 9 C6 -4.6470 -6.0010 8.2290 C.3 1 UNK -0.0391 10 C7 -4.4950 -3.4420 6.8980 C.3 1 UNK -0.0360 11 C8 -5.4860 -8.3440 6.7650 C.3 1 UNK -0.0041 12 C9 -6.8400 -8.4780 7.4650 C.3 1 UNK 0.0482 13 H -7.7704 -9.8278 8.5687 H 1 UNK 0.2094 14 H1 -5.4289 -3.2865 3.2578 H 1 UNK 0.2921 15 H2 -6.0416 -7.7477 4.2086 H 1 UNK 0.0622 16 H3 -5.9208 -5.6122 3.0910 H 1 UNK 0.0654 17 H4 -4.7641 -7.0156 8.5479 H 1 UNK 0.0278 18 H5 -5.2902 -5.3694 8.8055 H 1 UNK 0.0278 19 H6 -3.6304 -5.6981 8.3694 H 1 UNK 0.0278 20 H7 -4.4974 -2.5934 6.2463 H 1 UNK 0.0279 21 H8 -3.5074 -3.5954 7.2801 H 1 UNK 0.0279 22 H9 -5.1691 -3.2694 7.7108 H 1 UNK 0.0279 23 H10 -4.7016 -8.4135 7.4894 H 1 UNK 0.0335 24 H11 -5.3775 -9.1283 6.0453 H 1 UNK 0.0335 25 H12 -7.6244 -8.4086 6.7406 H 1 UNK 0.0560 26 H13 -6.9485 -7.6936 8.1847 H 1 UNK 0.0560 @BOND 1 8 7 ar 2 8 3 ar 3 2 3 1 4 7 6 ar 5 3 4 ar 6 6 11 1 7 6 5 ar 8 4 5 ar 9 4 10 1 10 11 12 1 11 5 9 1 12 12 1 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 23 11 23 1 24 11 24 1 25 12 25 1 26 12 26 1 @MOLECULE FDBF05427 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.9120 -9.7430 8.1250 O.3 1 UNK -0.3947 2 C -5.5630 -3.3240 2.7820 C.3 1 UNK 0.0788 3 O1 -5.2010 -3.3560 4.1640 O.3 1 UNK -0.4948 4 C1 -5.2700 -4.5600 4.7920 C.ar 1 UNK 0.1232 5 C2 -4.9330 -4.6640 6.1330 C.ar 1 UNK -0.0056 6 C3 -5.0080 -5.8880 6.7700 C.ar 1 UNK -0.0408 7 C4 -5.4100 -7.0100 6.0690 C.ar 1 UNK -0.0418 8 C5 -5.7420 -6.9090 4.7300 C.ar 1 UNK -0.0548 9 C6 -5.6730 -5.6870 4.0900 C.ar 1 UNK -0.0194 10 C7 -4.6470 -6.0010 8.2290 C.3 1 UNK -0.0391 11 C8 -4.4950 -3.4420 6.8980 C.3 1 UNK -0.0360 12 C9 -5.4860 -8.3440 6.7650 C.3 1 UNK -0.0041 13 C10 -6.8400 -8.4780 7.4650 C.3 1 UNK 0.0482 14 H -7.7704 -9.8278 8.5687 H 1 UNK 0.2094 15 H1 -5.4658 -2.3251 2.4109 H 1 UNK 0.0660 16 H2 -6.5765 -3.6486 2.6712 H 1 UNK 0.0660 17 H3 -4.9177 -3.9743 2.2291 H 1 UNK 0.0660 18 H4 -6.0416 -7.7477 4.2086 H 1 UNK 0.0622 19 H5 -5.9208 -5.6122 3.0910 H 1 UNK 0.0654 20 H6 -4.7641 -7.0156 8.5479 H 1 UNK 0.0278 21 H7 -5.2902 -5.3694 8.8055 H 1 UNK 0.0278 22 H8 -3.6304 -5.6981 8.3694 H 1 UNK 0.0278 23 H9 -4.4974 -2.5934 6.2463 H 1 UNK 0.0279 24 H10 -3.5074 -3.5954 7.2801 H 1 UNK 0.0279 25 H11 -5.1691 -3.2694 7.7108 H 1 UNK 0.0279 26 H12 -4.7016 -8.4135 7.4894 H 1 UNK 0.0335 27 H13 -5.3775 -9.1283 6.0453 H 1 UNK 0.0335 28 H14 -7.6244 -8.4086 6.7406 H 1 UNK 0.0560 29 H15 -6.9485 -7.6936 8.1847 H 1 UNK 0.0560 @BOND 1 2 3 1 2 9 8 ar 3 9 4 ar 4 3 4 1 5 8 7 ar 6 4 5 ar 7 7 12 1 8 7 6 ar 9 5 6 ar 10 5 11 1 11 12 13 1 12 6 10 1 13 13 1 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 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 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 @MOLECULE FDBF05428 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2700 -4.5600 4.7920 C.ar 1 UNK -0.0586 2 C1 -4.9330 -4.6640 6.1330 C.ar 1 UNK -0.0475 3 C2 -5.0080 -5.8880 6.7700 C.ar 1 UNK -0.0475 4 C3 -5.4100 -7.0100 6.0690 C.ar 1 UNK -0.0586 5 C4 -5.7420 -6.9090 4.7300 C.ar 1 UNK -0.0615 6 C5 -5.6730 -5.6870 4.0900 C.ar 1 UNK -0.0615 7 C6 -4.6470 -6.0010 8.2290 C.3 1 UNK -0.0395 8 C7 -4.4950 -3.4420 6.8980 C.3 1 UNK -0.0395 9 H -5.2211 -3.6454 4.3165 H 1 UNK 0.0620 10 H1 -5.4624 -7.9240 6.5454 H 1 UNK 0.0620 11 H2 -6.0416 -7.7477 4.2086 H 1 UNK 0.0618 12 H3 -5.9208 -5.6122 3.0910 H 1 UNK 0.0618 13 H4 -4.3623 -5.0392 8.6015 H 1 UNK 0.0278 14 H5 -3.8307 -6.6834 8.3426 H 1 UNK 0.0278 15 H6 -5.4917 -6.3607 8.7786 H 1 UNK 0.0278 16 H7 -4.4974 -2.5934 6.2463 H 1 UNK 0.0278 17 H8 -3.5074 -3.5954 7.2801 H 1 UNK 0.0278 18 H9 -5.1691 -3.2694 7.7108 H 1 UNK 0.0278 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 3 7 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 FDBF05429 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.9600 -3.8910 -0.9260 N.pl3 1 UNK -0.3057 2 C 7.3370 -3.7000 -0.4640 C.3 1 UNK 0.0030 3 C1 5.3570 -5.2260 -0.9020 C.3 1 UNK 0.0030 4 C2 3.2560 -1.9840 -2.2460 C.ar 1 UNK 0.0329 5 N1 3.9820 -2.9990 -1.7950 N.ar 1 UNK -0.2228 6 C3 5.2280 -2.8100 -1.3860 C.ar 1 UNK 0.2175 7 N2 5.7890 -1.6090 -1.4010 N.ar 1 UNK -0.2196 8 C4 5.1200 -0.5510 -1.8330 C.ar 1 UNK 0.0433 9 C5 3.8190 -0.7090 -2.2740 C.ar 1 UNK -0.0224 10 C6 5.7690 0.8080 -1.8450 C.3 1 UNK -0.0222 11 H 7.6036 -2.6677 -0.5545 H 1 UNK 0.0428 12 H1 7.9987 -4.2929 -1.0602 H 1 UNK 0.0428 13 H2 7.4144 -3.9999 0.5602 H 1 UNK 0.0428 14 H3 4.3549 -5.1715 -1.2732 H 1 UNK 0.0428 15 H4 5.3457 -5.5942 0.1026 H 1 UNK 0.0428 16 H5 5.9300 -5.8873 -1.5178 H 1 UNK 0.0428 17 H6 2.2885 -2.1363 -2.5713 H 1 UNK 0.0831 18 H7 3.2766 0.0994 -2.6164 H 1 UNK 0.0651 19 H8 5.0770 1.5304 -2.2246 H 1 UNK 0.0293 20 H9 6.6373 0.7831 -2.4698 H 1 UNK 0.0293 21 H10 6.0539 1.0760 -0.8491 H 1 UNK 0.0293 @BOND 1 9 4 ar 2 9 8 ar 3 4 5 ar 4 10 8 1 5 8 7 ar 6 5 6 ar 7 7 6 ar 8 6 1 1 9 1 3 1 10 1 2 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 9 18 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF05430 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 5.9600 -3.8910 -0.9260 N.pl3 1 UNK -0.2271 2 C 7.3370 -3.7000 -0.4640 C.3 1 UNK 0.0491 3 C1 5.3570 -5.2260 -0.9020 C.3 1 UNK 0.0491 4 C2 3.2560 -1.9840 -2.2460 C.2 1 UNK 0.3165 5 N1 3.9820 -2.9990 -1.7950 N.am 1 UNK -0.0030 6 C3 5.2280 -2.8100 -1.3860 C.2 1 UNK 0.4131 7 N2 5.7890 -1.6090 -1.4010 N.2 1 UNK -0.0825 8 C4 5.1200 -0.5510 -1.8330 C.2 1 UNK 0.1036 9 C5 3.8190 -0.7090 -2.2740 C.3 1 UNK 0.0959 10 C6 5.7690 0.8080 -1.8450 C.3 1 UNK -0.0100 11 O 1.9840 -2.1830 -2.6680 O.2 1 UNK -0.2537 12 H 7.6036 -2.6677 -0.5545 H 1 UNK 0.0597 13 H1 7.9987 -4.2929 -1.0602 H 1 UNK 0.0597 14 H2 7.4144 -3.9999 0.5602 H 1 UNK 0.0597 15 H3 4.3549 -5.1715 -1.2732 H 1 UNK 0.0597 16 H4 5.3457 -5.5942 0.1026 H 1 UNK 0.0597 17 H5 5.9300 -5.8873 -1.5178 H 1 UNK 0.0597 18 H6 3.2019 -0.0782 -1.6689 H 1 UNK 0.0449 19 H7 3.8647 -0.4664 -3.3151 H 1 UNK 0.0449 20 H8 5.0770 1.5304 -2.2246 H 1 UNK 0.0303 21 H9 6.6373 0.7831 -2.4698 H 1 UNK 0.0303 22 H10 6.0539 1.0760 -0.8491 H 1 UNK 0.0303 @BOND 1 11 4 2 2 9 4 1 3 9 8 1 4 4 5 1 5 10 8 1 6 8 7 2 7 5 6 2 8 7 6 1 9 6 1 1 10 1 3 1 11 1 2 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 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF05431 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2870 1.5100 -3.0410 C.ar 1 UNK -0.0586 2 C1 2.2290 0.1290 -3.1560 C.ar 1 UNK -0.0407 3 C2 1.1960 -0.5550 -2.5440 C.ar 1 UNK 0.0382 4 N 0.2730 0.0900 -1.8590 N.ar 1 UNK -0.2602 5 C3 0.2950 1.4020 -1.7290 C.ar 1 UNK 0.0279 6 C4 1.2980 2.1530 -2.3130 C.ar 1 UNK -0.0436 7 C5 1.1240 -2.0560 -2.6620 C.3 1 UNK -0.0224 8 H 3.0481 2.0459 -3.4867 H 1 UNK 0.0619 9 H1 2.9483 -0.3813 -3.6919 H 1 UNK 0.0635 10 H2 -0.4447 1.8734 -1.1853 H 1 UNK 0.0829 11 H3 1.3103 3.1796 -2.2083 H 1 UNK 0.0633 12 H4 1.9472 -2.4076 -3.2482 H 1 UNK 0.0292 13 H5 0.2051 -2.3329 -3.1352 H 1 UNK 0.0292 14 H6 1.1685 -2.4930 -1.6863 H 1 UNK 0.0292 @BOND 1 2 1 ar 2 2 3 ar 3 1 6 ar 4 7 3 1 5 3 4 ar 6 6 5 ar 7 4 5 ar 8 1 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 @MOLECULE FDBF05432 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.2480 -4.3150 -4.2280 S.3 1 UNK -0.1092 2 C 2.9710 -4.4650 -4.7730 C.3 1 UNK 0.2826 3 F 3.7830 -3.6440 -3.9830 F 1 UNK -0.1972 4 F1 3.3870 -5.7940 -4.6450 F 1 UNK -0.1972 5 H 0.4586 -5.1130 -4.9958 H 1 UNK 0.1070 6 H1 3.0484 -4.1644 -5.7970 H 1 UNK 0.1140 @BOND 1 2 4 1 2 2 1 1 3 2 3 1 4 1 5 1 5 2 6 1 @MOLECULE FDBF05433 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2870 1.5100 -3.0410 C.ar 1 UNK -0.0584 2 C1 2.2290 0.1290 -3.1560 C.ar 1 UNK -0.0352 3 C2 1.1960 -0.5550 -2.5440 C.ar 1 UNK 0.0855 4 N 0.2730 0.0900 -1.8590 N.ar 1 UNK -0.2546 5 C3 0.2950 1.4020 -1.7290 C.ar 1 UNK 0.0281 6 C4 1.2980 2.1530 -2.3130 C.ar 1 UNK -0.0436 7 C5 1.1240 -2.0560 -2.6620 C.3 1 UNK 0.0079 8 N1 1.7520 -2.6700 -1.4840 N.4 1 UNK 0.2229 9 H 3.0481 2.0459 -3.4867 H 1 UNK 0.0619 10 H1 2.9483 -0.3813 -3.6919 H 1 UNK 0.0637 11 H2 -0.4447 1.8734 -1.1853 H 1 UNK 0.0829 12 H3 1.3103 3.1796 -2.2083 H 1 UNK 0.0633 13 H4 1.6398 -2.3696 -3.5455 H 1 UNK 0.0881 14 H5 0.1000 -2.3607 -2.7201 H 1 UNK 0.0881 15 H6 2.7282 -2.3794 -1.4288 H 1 UNK 0.1998 16 H7 1.7037 -3.6857 -1.5636 H 1 UNK 0.1998 17 H8 1.2601 -2.3711 -0.6419 H 1 UNK 0.1998 @BOND 1 2 1 ar 2 2 3 ar 3 1 6 ar 4 7 3 1 5 7 8 1 6 3 4 ar 7 6 5 ar 8 4 5 ar 9 1 9 1 10 2 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 FDBF05434 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2640 -0.7700 1.5090 C.3 1 UNK -0.0280 2 C1 1.8750 -2.1590 1.3170 C.3 1 UNK 0.0962 3 C2 2.3100 -2.3290 -0.1400 C.3 1 UNK -0.0280 4 O 3.0100 -2.3030 2.1740 O.3 1 UNK -0.4736 5 C3 2.7850 -2.7990 3.4160 C.ar 1 UNK 0.2149 6 N 1.5550 -3.1230 3.7790 N.ar 1 UNK -0.2213 7 C4 1.2930 -3.6130 4.9760 C.ar 1 UNK 0.0314 8 C5 2.3010 -3.7960 5.9020 C.ar 1 UNK -0.0434 9 C6 3.6050 -3.4630 5.5610 C.ar 1 UNK -0.0553 10 C7 3.8480 -2.9570 4.2970 C.ar 1 UNK -0.0000 11 H 0.4144 -0.6623 0.8675 H 1 UNK 0.0265 12 H1 1.9913 -0.0237 1.2660 H 1 UNK 0.0265 13 H2 0.9588 -0.6523 2.5278 H 1 UNK 0.0265 14 H3 1.1476 -2.9050 1.5605 H 1 UNK 0.0728 15 H4 3.0374 -1.5833 -0.3844 H 1 UNK 0.0265 16 H5 1.4599 -2.2216 -0.7809 H 1 UNK 0.0265 17 H6 2.7369 -3.3010 -0.2737 H 1 UNK 0.0265 18 H7 0.3226 -3.8626 5.2232 H 1 UNK 0.0831 19 H8 2.0873 -4.1762 6.8373 H 1 UNK 0.0633 20 H9 4.3756 -3.5902 6.2355 H 1 UNK 0.0620 21 H10 4.8060 -2.7002 4.0119 H 1 UNK 0.0671 @BOND 1 3 2 1 2 2 1 1 3 2 4 1 4 4 5 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 10 9 ar 9 7 8 ar 10 9 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 3 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 10 21 1 @MOLECULE FDBF05435 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1930 -1.2640 -0.5000 O.3 1 UNK -0.4894 2 C 3.6750 -1.2650 -1.7710 C.ar 1 UNK 0.1206 3 C1 4.5370 -0.2600 -2.1870 C.ar 1 UNK -0.0199 4 C2 5.0310 -0.2650 -3.4760 C.ar 1 UNK -0.0583 5 C3 4.6580 -1.2670 -4.3590 C.ar 1 UNK -0.0615 6 C4 3.7920 -2.2690 -3.9450 C.ar 1 UNK -0.0583 7 C5 3.3020 -2.2680 -2.6540 C.ar 1 UNK -0.0199 8 C6 1.2640 -0.7700 1.5090 C.3 1 UNK -0.0357 9 C7 1.8750 -2.1590 1.3170 C.3 1 UNK 0.0864 10 C8 2.3100 -2.3290 -0.1400 C.3 1 UNK 0.1151 11 O1 3.0100 -2.3030 2.1740 O.3 1 UNK -0.3887 12 H 4.8085 0.4907 -1.5330 H 1 UNK 0.0654 13 H1 5.6785 0.4777 -3.7828 H 1 UNK 0.0619 14 H2 5.0244 -1.2675 -5.3238 H 1 UNK 0.0618 15 H3 3.5142 -3.0149 -4.6019 H 1 UNK 0.0619 16 H4 2.6582 -3.0134 -2.3459 H 1 UNK 0.0654 17 H5 0.4144 -0.6623 0.8675 H 1 UNK 0.0256 18 H6 1.9913 -0.0237 1.2660 H 1 UNK 0.0256 19 H7 0.9588 -0.6523 2.5278 H 1 UNK 0.0256 20 H8 1.1476 -2.9050 1.5605 H 1 UNK 0.0624 21 H9 2.8149 -3.2654 -0.2547 H 1 UNK 0.0722 22 H10 1.4487 -2.3087 -0.7745 H 1 UNK 0.0722 23 H11 3.6695 -1.6268 1.9535 H 1 UNK 0.2099 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 4 3 ar 5 7 2 ar 6 3 2 ar 7 2 1 1 8 1 10 1 9 10 9 1 10 9 8 1 11 9 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 10 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF05436 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1930 -1.2640 -0.5000 O.3 1 UNK -0.4920 2 C 3.6750 -1.2650 -1.7710 C.ar 1 UNK 0.1207 3 C1 4.5370 -0.2600 -2.1870 C.ar 1 UNK -0.0165 4 C2 5.0310 -0.2650 -3.4760 C.ar 1 UNK -0.0167 5 C3 4.6580 -1.2670 -4.3590 C.ar 1 UNK 0.1171 6 C4 3.7920 -2.2690 -3.9450 C.ar 1 UNK -0.0167 7 C5 3.3020 -2.2680 -2.6540 C.ar 1 UNK -0.0165 8 C6 1.2640 -0.7700 1.5090 C.3 1 UNK -0.0622 9 C7 1.8750 -2.1590 1.3170 C.3 1 UNK -0.0215 10 C8 2.3100 -2.3290 -0.1400 C.3 1 UNK 0.0893 11 O1 5.1410 -1.2690 -5.6300 O.3 1 UNK -0.5068 12 H 4.8085 0.4907 -1.5330 H 1 UNK 0.0655 13 H1 5.6785 0.4777 -3.7828 H 1 UNK 0.0655 14 H2 3.5142 -3.0149 -4.6019 H 1 UNK 0.0655 15 H3 2.6582 -3.0134 -2.3459 H 1 UNK 0.0655 16 H4 0.9600 -0.6518 2.5281 H 1 UNK 0.0231 17 H5 0.4137 -0.6628 0.8684 H 1 UNK 0.0231 18 H6 1.9909 -0.0237 1.2648 H 1 UNK 0.0231 19 H7 2.7253 -2.2661 1.9577 H 1 UNK 0.0295 20 H8 1.1477 -2.9049 1.5610 H 1 UNK 0.0295 21 H9 2.8149 -3.2654 -0.2547 H 1 UNK 0.0696 22 H10 1.4487 -2.3087 -0.7745 H 1 UNK 0.0696 23 H11 4.8885 -1.9464 -6.2261 H 1 UNK 0.2921 @BOND 1 11 5 1 2 5 6 ar 3 5 4 ar 4 6 7 ar 5 4 3 ar 6 7 2 ar 7 3 2 ar 8 2 1 1 9 1 10 1 10 10 9 1 11 9 8 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 10 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF05437 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1930 -1.2640 -0.5000 O.3 1 UNK -0.3914 2 C 1.2640 -0.7700 1.5090 C.3 1 UNK -0.0256 3 C1 1.8750 -2.1590 1.3170 C.3 1 UNK 0.1219 4 C2 2.3100 -2.3290 -0.1400 C.3 1 UNK 0.0809 5 O1 3.0100 -2.3030 2.1740 O.3 1 UNK -0.4710 6 C3 2.7850 -2.7990 3.4160 C.ar 1 UNK 0.2150 7 N 1.5550 -3.1230 3.7790 N.ar 1 UNK -0.2213 8 C4 1.2930 -3.6130 4.9760 C.ar 1 UNK 0.0314 9 C5 2.3010 -3.7960 5.9020 C.ar 1 UNK -0.0434 10 C6 3.6050 -3.4630 5.5610 C.ar 1 UNK -0.0553 11 C7 3.8480 -2.9570 4.2970 C.ar 1 UNK -0.0000 12 H 3.4692 -1.3712 -1.4237 H 1 UNK 0.2096 13 H1 0.4144 -0.6623 0.8675 H 1 UNK 0.0266 14 H2 1.9913 -0.0237 1.2660 H 1 UNK 0.0266 15 H3 0.9588 -0.6523 2.5278 H 1 UNK 0.0266 16 H4 1.1476 -2.9050 1.5605 H 1 UNK 0.0754 17 H5 2.8149 -3.2654 -0.2547 H 1 UNK 0.0594 18 H6 1.4487 -2.3087 -0.7745 H 1 UNK 0.0594 19 H7 0.3226 -3.8626 5.2232 H 1 UNK 0.0831 20 H8 2.0873 -4.1762 6.8373 H 1 UNK 0.0633 21 H9 4.3756 -3.5902 6.2355 H 1 UNK 0.0620 22 H10 4.8060 -2.7002 4.0119 H 1 UNK 0.0671 @BOND 1 1 4 1 2 4 3 1 3 3 2 1 4 3 5 1 5 5 6 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 11 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 4 17 1 18 4 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 11 22 1 @MOLECULE FDBF05438 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.1930 -1.2640 -0.5000 O.3 1 UNK -0.4894 2 C 3.6750 -1.2650 -1.7710 C.ar 1 UNK 0.1209 3 C1 4.5370 -0.2600 -2.1870 C.ar 1 UNK -0.0165 4 C2 5.0310 -0.2650 -3.4760 C.ar 1 UNK -0.0167 5 C3 4.6580 -1.2670 -4.3590 C.ar 1 UNK 0.1171 6 C4 3.7920 -2.2690 -3.9450 C.ar 1 UNK -0.0167 7 C5 3.3020 -2.2680 -2.6540 C.ar 1 UNK -0.0165 8 C6 1.2640 -0.7700 1.5090 C.3 1 UNK -0.0357 9 C7 1.8750 -2.1590 1.3170 C.3 1 UNK 0.0864 10 C8 2.3100 -2.3290 -0.1400 C.3 1 UNK 0.1151 11 O1 3.0100 -2.3030 2.1740 O.3 1 UNK -0.3887 12 O2 5.1410 -1.2690 -5.6300 O.3 1 UNK -0.5068 13 H 4.8085 0.4907 -1.5330 H 1 UNK 0.0655 14 H1 5.6785 0.4777 -3.7828 H 1 UNK 0.0655 15 H2 3.5142 -3.0149 -4.6019 H 1 UNK 0.0655 16 H3 2.6582 -3.0134 -2.3459 H 1 UNK 0.0655 17 H4 0.4144 -0.6623 0.8675 H 1 UNK 0.0256 18 H5 1.9913 -0.0237 1.2660 H 1 UNK 0.0256 19 H6 0.9588 -0.6523 2.5278 H 1 UNK 0.0256 20 H7 1.1476 -2.9050 1.5605 H 1 UNK 0.0624 21 H8 2.8149 -3.2654 -0.2547 H 1 UNK 0.0722 22 H9 1.4487 -2.3087 -0.7745 H 1 UNK 0.0722 23 H10 3.6695 -1.6268 1.9535 H 1 UNK 0.2099 24 H11 4.8885 -1.9464 -6.2261 H 1 UNK 0.2921 @BOND 1 12 5 1 2 5 6 ar 3 5 4 ar 4 6 7 ar 5 4 3 ar 6 7 2 ar 7 3 2 ar 8 2 1 1 9 1 10 1 10 10 9 1 11 9 8 1 12 9 11 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 21 10 21 1 22 10 22 1 23 11 23 1 24 12 24 1 @MOLECULE FDBF05439 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0020 -3.2040 1.5030 C.ar 1 UNK 0.2377 2 C1 0.7590 -3.2260 2.6670 C.ar 1 UNK 0.0124 3 C2 0.7200 -4.3320 3.4940 C.ar 1 UNK -0.0555 4 C3 -0.0630 -5.4210 3.1570 C.ar 1 UNK -0.0613 5 C4 -0.8140 -5.4040 1.9960 C.ar 1 UNK -0.0555 6 C5 -0.7830 -4.2980 1.1680 C.ar 1 UNK 0.0124 7 C6 0.1130 1.5250 0.0090 C.3 1 UNK -0.0191 8 C7 0.0850 0.0190 0.0150 C.3 1 UNK 0.0770 9 N 0.0600 -0.7420 1.0790 N.4 1 UNK -0.1619 10 N1 0.0350 -2.0800 0.6660 N.pl3 1 UNK -0.0770 11 C8 0.0550 -2.0950 -0.6940 C.3 1 UNK 0.2043 12 C9 0.0860 -0.8030 -1.1160 C.3 1 UNK 0.0287 13 H 1.3501 -2.4170 2.9140 H 1 UNK 0.0684 14 H1 1.2754 -4.3455 4.3637 H 1 UNK 0.0620 15 H2 -0.0869 -6.2483 3.7735 H 1 UNK 0.0618 16 H3 -1.3980 -6.2178 1.7477 H 1 UNK 0.0620 17 H4 -1.3432 -4.2858 0.3013 H 1 UNK 0.0684 18 H5 0.1299 1.8774 -1.0012 H 1 UNK 0.0294 19 H6 0.9880 1.8675 0.5209 H 1 UNK 0.0294 20 H7 -0.7589 1.8999 0.5030 H 1 UNK 0.0294 21 H8 0.0589 -0.4274 2.0119 H 1 UNK 0.2367 22 H9 0.0479 -2.9336 -1.2954 H 1 UNK 0.1406 23 H10 0.1066 -0.4852 -2.0976 H 1 UNK 0.0697 @BOND 1 12 11 1 2 12 8 1 3 11 10 1 4 7 8 1 5 8 9 1 6 10 9 1 7 10 1 1 8 6 1 ar 9 6 5 ar 10 1 2 ar 11 5 4 ar 12 2 3 ar 13 4 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 23 11 22 1 24 12 23 1 @MOLECULE FDBF05440 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1850 -2.3950 -1.0770 O.2 1 UNK -0.2662 2 C 0.4300 -3.1280 -2.1900 C.ar 1 UNK 0.2674 3 N 1.5680 -3.7820 -2.3040 N.ar 1 UNK -0.3196 4 C1 1.8070 -4.5100 -3.4030 C.ar 1 UNK 0.0676 5 C2 0.8370 -4.5600 -4.4340 C.ar 1 UNK 0.0873 6 N1 -0.3100 -3.8840 -4.3000 N.ar 1 UNK -0.2481 7 C3 -0.5290 -3.1800 -3.2150 C.ar 1 UNK 0.0925 8 C4 1.0980 -5.3220 -5.5870 C.ar 1 UNK -0.0343 9 C5 2.2730 -5.9990 -5.6970 C.ar 1 UNK -0.0596 10 C6 3.2270 -5.9500 -4.6820 C.ar 1 UNK -0.0597 11 C7 3.0090 -5.2230 -3.5520 C.ar 1 UNK -0.0362 12 H 2.2393 -3.7360 -1.5853 H 1 UNK 0.1690 13 H1 -1.4143 -2.6594 -3.1135 H 1 UNK 0.0885 14 H2 0.4009 -5.3674 -6.3466 H 1 UNK 0.0639 15 H3 2.4607 -6.5571 -6.5445 H 1 UNK 0.0618 16 H4 4.1108 -6.4721 -4.7886 H 1 UNK 0.0618 17 H5 3.7234 -5.1955 -2.8078 H 1 UNK 0.0639 @BOND 1 9 8 ar 2 9 10 ar 3 8 5 ar 4 10 11 ar 5 5 6 ar 6 5 4 ar 7 6 7 ar 8 11 4 ar 9 4 3 ar 10 7 2 ar 11 3 2 ar 12 2 1 2 13 3 12 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 18 11 17 1 @MOLECULE FDBF05441 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4300 -3.1280 -2.1900 C.ar 1 UNK 0.0464 2 N 1.5680 -3.7820 -2.3040 N.ar 1 UNK -0.2519 3 C1 1.8070 -4.5100 -3.4030 C.ar 1 UNK 0.0892 4 C2 0.8370 -4.5600 -4.4340 C.ar 1 UNK 0.0892 5 N1 -0.3100 -3.8840 -4.3000 N.ar 1 UNK -0.2519 6 C3 -0.5290 -3.1800 -3.2150 C.ar 1 UNK 0.0464 7 C4 1.0980 -5.3220 -5.5870 C.ar 1 UNK -0.0342 8 C5 2.2730 -5.9990 -5.6970 C.ar 1 UNK -0.0596 9 C6 3.2270 -5.9500 -4.6820 C.ar 1 UNK -0.0596 10 C7 3.0090 -5.2230 -3.5520 C.ar 1 UNK -0.0342 11 H 0.2416 -2.5729 -1.3406 H 1 UNK 0.0845 12 H1 -1.4143 -2.6594 -3.1135 H 1 UNK 0.0845 13 H2 0.4009 -5.3674 -6.3466 H 1 UNK 0.0639 14 H3 2.4607 -6.5571 -6.5445 H 1 UNK 0.0618 15 H4 4.1108 -6.4721 -4.7886 H 1 UNK 0.0618 16 H5 3.7234 -5.1955 -2.8078 H 1 UNK 0.0639 @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 9 10 ar 12 1 11 1 13 6 12 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 @MOLECULE FDBF05442 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3530 -2.0570 3.9050 C.ar 1 UNK 0.1277 2 C1 0.2570 -0.8810 4.6830 C.ar 1 UNK 0.0418 3 C2 -0.8140 -0.7520 5.6000 C.ar 1 UNK 0.0748 4 N -1.7080 -1.7390 5.7260 N.ar 1 UNK -0.2516 5 C3 -1.6250 -2.8370 5.0120 C.ar 1 UNK 0.0424 6 C4 -0.6070 -3.0360 4.0880 C.ar 1 UNK 0.0015 7 C5 -0.9140 0.4180 6.3720 C.ar 1 UNK -0.0356 8 C6 0.0090 1.4060 6.2240 C.ar 1 UNK -0.0597 9 C7 1.0580 1.2790 5.3160 C.ar 1 UNK -0.0610 10 C8 1.1880 0.1590 4.5510 C.ar 1 UNK -0.0491 11 C9 -2.6640 -3.9130 5.2000 C.3 1 UNK -0.0222 12 O 1.3580 -2.2230 3.0100 O.3 1 UNK -0.5061 13 H -0.5671 -3.9100 3.5407 H 1 UNK 0.0672 14 H1 -1.6852 0.5272 7.0490 H 1 UNK 0.0639 15 H2 -0.0689 2.2632 6.7933 H 1 UNK 0.0618 16 H3 1.7454 2.0430 5.2216 H 1 UNK 0.0618 17 H4 1.9667 0.0767 3.8788 H 1 UNK 0.0625 18 H5 -2.4505 -4.7330 4.5467 H 1 UNK 0.0293 19 H6 -3.6319 -3.5179 4.9719 H 1 UNK 0.0293 20 H7 -2.6471 -4.2517 6.2148 H 1 UNK 0.0293 21 H8 1.4077 -3.0086 2.5017 H 1 UNK 0.2922 @BOND 1 12 1 1 2 1 6 ar 3 1 2 ar 4 6 5 ar 5 10 2 ar 6 10 9 ar 7 2 3 ar 8 5 11 1 9 5 4 ar 10 9 8 ar 11 3 4 ar 12 3 7 ar 13 8 7 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 @MOLECULE FDBF05443 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3530 -2.0570 3.9050 C.ar 1 UNK -0.0509 2 C1 0.2570 -0.8810 4.6830 C.ar 1 UNK 0.0004 3 C2 -0.8140 -0.7520 5.6000 C.ar 1 UNK 0.0713 4 N -1.7080 -1.7390 5.7260 N.ar 1 UNK -0.2519 5 C3 -1.6250 -2.8370 5.0120 C.ar 1 UNK 0.0389 6 C4 -0.6070 -3.0360 4.0880 C.ar 1 UNK -0.0401 7 C5 -0.9140 0.4180 6.3720 C.ar 1 UNK -0.0357 8 C6 0.0090 1.4060 6.2240 C.ar 1 UNK -0.0597 9 C7 1.0580 1.2790 5.3160 C.ar 1 UNK -0.0611 10 C8 1.1880 0.1590 4.5510 C.ar 1 UNK -0.0526 11 C9 -2.6640 -3.9130 5.2000 C.3 1 UNK -0.0223 12 H 1.1159 -2.1815 3.2213 H 1 UNK 0.0625 13 H1 -0.5671 -3.9100 3.5407 H 1 UNK 0.0636 14 H2 -1.6852 0.5272 7.0490 H 1 UNK 0.0639 15 H3 -0.0689 2.2632 6.7933 H 1 UNK 0.0618 16 H4 1.7454 2.0430 5.2216 H 1 UNK 0.0618 17 H5 1.9667 0.0767 3.8788 H 1 UNK 0.0624 18 H6 -3.3692 -3.6021 5.9422 H 1 UNK 0.0292 19 H7 -2.1877 -4.8172 5.5171 H 1 UNK 0.0292 20 H8 -3.1725 -4.0835 4.2741 H 1 UNK 0.0292 @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 5 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 1 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 FDBF05444 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8845 -0.2763 0.1705 O.3 1 UNK -0.5053 2 C 2.2155 -0.0388 -0.0285 C.ar 1 UNK 0.1352 3 C1 2.7066 1.2262 -0.3523 C.ar 1 UNK 0.0840 4 C2 4.0763 1.4235 -0.5486 C.ar 1 UNK -0.0186 5 C3 4.9594 0.3471 -0.4199 C.ar 1 UNK 0.0348 6 C4 4.4542 -0.9193 -0.0928 C.ar 1 UNK -0.0369 7 C5 3.0844 -1.1132 0.1027 C.ar 1 UNK -0.0170 8 N 6.3480 0.4540 -0.6014 N.am 1 UNK -0.2880 9 C6 7.0747 1.5620 -0.9248 C.2 1 UNK 0.2041 10 O1 8.2924 1.5326 -1.0585 O.2 1 UNK -0.2792 11 Cl 1.6269 2.5622 -0.5144 Cl 1 UNK -0.0797 12 H 0.4157 0.5695 0.0408 H 1 UNK 0.2922 13 H1 4.4208 2.4203 -0.7988 H 1 UNK 0.0652 14 H2 5.1193 -1.7736 0.0139 H 1 UNK 0.0637 15 H3 2.6996 -2.0976 0.3554 H 1 UNK 0.0655 16 H4 6.9157 -0.3780 -0.4876 H 1 UNK 0.1545 17 H5 6.5001 2.4877 -1.0598 H 1 UNK 0.1255 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 5 8 1 9 8 9 am 10 9 10 2 11 3 11 1 12 1 12 1 13 4 13 1 14 6 14 1 15 7 15 1 16 8 16 1 17 9 17 1 @MOLECULE FDBF05445 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5442 -1.4647 -0.0075 C.ar 1 UNK -0.0433 2 C1 -1.4944 -0.4495 -0.0885 C.ar 1 UNK 0.0427 3 C2 -1.1098 0.8941 -0.0905 C.ar 1 UNK -0.0221 4 C3 0.2438 1.2295 -0.0103 C.ar 1 UNK 0.0345 5 C4 1.1972 0.2060 0.0711 C.ar 1 UNK -0.0404 6 C5 0.8064 -1.1353 0.0726 C.ar 1 UNK -0.0586 7 N 0.7201 2.5509 -0.0059 N.am 1 UNK -0.2880 8 C6 0.0001 3.7072 -0.0757 C.2 1 UNK 0.2041 9 O 0.5303 4.8122 -0.0635 O.2 1 UNK -0.2792 10 Cl -3.1648 -0.8563 -0.1874 Cl 1 UNK -0.0835 11 H -0.8489 -2.5079 -0.0063 H 1 UNK 0.0632 12 H1 -1.8854 1.6487 -0.1551 H 1 UNK 0.0651 13 H2 2.2580 0.4390 0.1345 H 1 UNK 0.0636 14 H3 1.5556 -1.9209 0.1361 H 1 UNK 0.0619 15 H4 1.7199 2.7041 0.0556 H 1 UNK 0.1545 16 H5 -1.0892 3.5886 -0.1439 H 1 UNK 0.1255 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 4 7 1 8 7 8 am 9 8 9 2 10 2 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 @MOLECULE FDBF05446 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8470 3.2380 -2.1800 C.3 1 UNK 0.1620 2 N -0.2090 3.0500 -3.3860 N.2 1 UNK -0.2437 3 C1 0.2680 4.2380 -3.8140 C.2 1 UNK 0.1645 4 C2 -0.0420 5.1910 -2.9020 C.2 1 UNK 0.0034 5 C3 -0.7470 4.5770 -1.8630 C.2 1 UNK -0.0144 6 H -0.3771 2.6469 -1.4219 H 1 UNK 0.1073 7 H1 -1.8730 2.9416 -2.2459 H 1 UNK 0.1073 8 H2 -0.1162 2.1910 -3.8580 H 1 UNK 0.4453 9 H3 0.7850 4.3950 -4.6933 H 1 UNK 0.1371 10 H4 0.1996 6.1924 -2.9636 H 1 UNK 0.0675 11 H5 -1.1216 5.0378 -1.0190 H 1 UNK 0.0636 @BOND 1 1 2 1 2 1 5 1 3 2 3 2 4 3 4 1 5 4 5 2 6 1 6 1 7 1 7 1 8 2 8 1 9 3 9 1 10 4 10 1 11 5 11 1 @MOLECULE FDBF05447 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 P -2.4410 0.0010 0.0810 P.3 1 UNK 0.1597 2 O -2.6970 -1.4500 0.2180 O.3 1 UNK -0.3512 3 O1 -2.7840 0.4670 -1.4210 O.3 1 UNK -0.2882 4 P1 -2.1940 0.0910 -2.8710 P.3 1 UNK 0.1597 5 O2 -0.7240 0.2610 -2.8640 O.3 1 UNK -0.3512 6 H -1.1130 0.2613 0.3514 H 1 UNK 0.1188 7 H1 -3.6304 -1.6330 0.0279 H 1 UNK 0.2167 8 H2 -2.7488 0.9218 -3.8231 H 1 UNK 0.1188 9 H3 -0.3342 -0.3230 -2.1948 H 1 UNK 0.2167 @BOND 1 1 2 1 2 1 3 1 3 3 4 1 4 4 5 1 5 1 6 1 6 2 7 1 7 4 8 1 8 5 9 1 @MOLECULE FDBF05448 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 12.3490 7.9530 -2.4690 C.3 1 UNK 0.1567 2 C1 12.2750 8.9540 -3.6140 C.3 1 UNK 0.0006 3 C2 13.5560 9.7990 -3.6300 C.3 1 UNK -0.0199 4 C3 14.8110 8.8940 -3.6570 C.3 1 UNK 0.0813 5 C4 14.6960 7.7500 -2.6310 C.3 1 UNK 0.0847 6 O 13.4420 7.0730 -2.7110 O.3 1 UNK -0.3461 7 O1 15.9780 9.6700 -3.3420 O.3 1 UNK -0.3892 8 C5 15.7970 6.7130 -2.8390 C.3 1 UNK -0.0362 9 O2 11.1250 7.2450 -2.3420 O.3 1 UNK -0.3670 10 H 12.5083 8.4641 -1.5426 H 1 UNK 0.0907 11 H1 12.1806 8.4297 -4.5420 H 1 UNK 0.0315 12 H2 11.4260 9.5912 -3.4797 H 1 UNK 0.0315 13 H3 13.5542 10.4223 -4.4997 H 1 UNK 0.0292 14 H4 13.5835 10.3971 -2.7432 H 1 UNK 0.0292 15 H5 14.8906 8.4775 -4.6394 H 1 UNK 0.0619 16 H6 14.7887 8.2106 -1.6697 H 1 UNK 0.0620 17 H7 15.8893 10.0396 -2.4496 H 1 UNK 0.2099 18 H8 15.6869 6.2646 -3.8043 H 1 UNK 0.0255 19 H9 15.7229 5.9579 -2.0845 H 1 UNK 0.0255 20 H10 16.7528 7.1896 -2.7740 H 1 UNK 0.0255 21 H11 10.9421 6.7652 -3.1649 H 1 UNK 0.2125 @BOND 1 4 3 1 2 4 7 1 3 4 5 1 4 3 2 1 5 2 1 1 6 8 5 1 7 6 5 1 8 6 1 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 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF05449 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0320 1.5030 -0.0250 C.3 1 UNK -0.0397 2 C1 0.0390 -0.0040 -0.0240 C.ar 1 UNK -0.0501 3 C2 0.0690 -0.6920 1.1740 C.ar 1 UNK -0.0542 4 C3 0.0710 -2.0740 1.1790 C.ar 1 UNK -0.0296 5 C4 0.0530 -2.7710 -0.0220 C.ar 1 UNK 0.0275 6 C5 0.0280 -2.0750 -1.2240 C.ar 1 UNK -0.0405 7 C6 0.0220 -0.6950 -1.2220 C.ar 1 UNK -0.0571 8 C7 0.0970 -2.8240 2.4860 C.3 1 UNK -0.0380 9 N 0.0590 -4.1690 -0.0210 N.pl3 1 UNK -0.3578 10 H 0.0078 1.8589 -1.0338 H 1 UNK 0.0278 11 H1 0.9151 1.8641 0.4595 H 1 UNK 0.0278 12 H2 -0.8318 1.8560 0.4986 H 1 UNK 0.0278 13 H3 0.0899 -0.1733 2.0659 H 1 UNK 0.0623 14 H4 0.0139 -2.5899 -2.1183 H 1 UNK 0.0636 15 H5 0.0048 -0.1782 -2.1151 H 1 UNK 0.0621 16 H6 0.0948 -3.8765 2.2934 H 1 UNK 0.0278 17 H7 -0.7661 -2.5652 3.0630 H 1 UNK 0.0278 18 H8 0.9808 -2.5628 3.0296 H 1 UNK 0.0278 19 H9 0.0462 -4.6619 -0.8731 H 1 UNK 0.1423 20 H10 0.0760 -4.6606 0.8318 H 1 UNK 0.1423 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 1 2 1 5 2 3 ar 6 5 9 1 7 5 4 ar 8 3 4 ar 9 4 8 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 19 9 19 1 20 9 20 1 @MOLECULE FDBF05450 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5089 -0.0436 1.2796 C.3 1 UNK 0.0384 2 O 4.3194 0.5572 0.2780 O.3 1 UNK -0.3648 3 C1 3.5342 1.0296 -0.8009 C.3 1 UNK 0.1126 4 N 4.4551 1.6153 -1.7189 N.am 1 UNK -0.2952 5 C2 4.0447 2.1352 -2.9119 C.2 1 UNK 0.2016 6 O1 2.8936 2.1541 -3.3186 O.2 1 UNK -0.2795 7 H 4.1620 -0.4226 2.0706 H 1 UNK 0.0524 8 H1 2.9410 -0.8828 0.8660 H 1 UNK 0.0524 9 H2 2.8281 0.6947 1.7145 H 1 UNK 0.0524 10 H3 2.8258 1.7957 -0.4683 H 1 UNK 0.0769 11 H4 3.0022 0.2082 -1.2933 H 1 UNK 0.0769 12 H5 5.4136 1.6966 -1.4163 H 1 UNK 0.1506 13 H6 4.8861 2.5534 -3.4906 H 1 UNK 0.1252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 am 5 5 6 2 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 5 13 1 @MOLECULE FDBF05451 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1070 -1.5770 3.5980 C.3 1 UNK 0.0122 2 C1 0.3720 2.5800 0.6650 C.3 1 UNK 0.0384 3 O 0.5780 1.2090 0.3220 O.3 1 UNK -0.3648 4 C2 1.1880 0.4360 1.3580 C.3 1 UNK 0.1128 5 N 0.1740 0.0580 2.3460 N.am 1 UNK -0.2928 6 C3 -0.0650 -1.1880 2.5810 C.2 1 UNK 0.2116 7 O1 0.6180 -2.1430 1.9160 O.2 1 UNK -0.2761 8 H -1.1665 -2.6437 3.6576 H 1 UNK 0.0322 9 H1 -2.0572 -1.1827 3.3038 H 1 UNK 0.0322 10 H2 -0.8371 -1.1808 4.5546 H 1 UNK 0.0322 11 H3 -0.0859 3.0885 -0.1576 H 1 UNK 0.0524 12 H4 1.3134 3.0373 0.8876 H 1 UNK 0.0524 13 H5 -0.2658 2.6413 1.5219 H 1 UNK 0.0524 14 H6 1.9510 1.0160 1.8338 H 1 UNK 0.0769 15 H7 1.6220 -0.4465 0.9364 H 1 UNK 0.0769 16 H8 -0.3249 0.7548 2.8305 H 1 UNK 0.1509 @BOND 1 3 2 1 2 3 4 1 3 4 5 1 4 7 6 2 5 5 6 am 6 6 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 4 15 1 15 5 16 1 @MOLECULE FDBF05452 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -9.7870 -4.3740 -9.6630 O.3 1 UNK -0.3775 2 C -10.8830 -3.6970 -9.0430 C.3 1 UNK 0.0369 3 C1 -7.9210 -4.4260 -8.1260 C.3 1 UNK 0.0742 4 O1 -7.7150 -5.8220 -8.3500 O.3 1 UNK -0.3743 5 C2 -6.8040 -6.1150 -9.4110 C.3 1 UNK 0.0561 6 C3 -7.3510 -5.5470 -10.7230 C.3 1 UNK -0.0244 7 C4 -7.5680 -4.0390 -10.5660 C.3 1 UNK -0.0221 8 C5 -8.5120 -3.7900 -9.3870 C.3 1 UNK 0.0817 9 C6 -6.6410 -7.6310 -9.5400 C.3 1 UNK -0.0387 10 H -11.7972 -4.1919 -9.2963 H 1 UNK 0.0524 11 H1 -10.9180 -2.6847 -9.3878 H 1 UNK 0.0524 12 H2 -10.7540 -3.7077 -7.9809 H 1 UNK 0.0524 13 H3 -8.5975 -4.2918 -7.3079 H 1 UNK 0.0586 14 H4 -6.9862 -3.9595 -7.8951 H 1 UNK 0.0586 15 H5 -5.8537 -5.6715 -9.1983 H 1 UNK 0.0593 16 H6 -6.6503 -5.7278 -11.5112 H 1 UNK 0.0291 17 H7 -8.2801 -6.0215 -10.9610 H 1 UNK 0.0291 18 H8 -8.0007 -3.6439 -11.4613 H 1 UNK 0.0292 19 H9 -6.6303 -3.5562 -10.3857 H 1 UNK 0.0292 20 H10 -8.6301 -2.7370 -9.2380 H 1 UNK 0.0619 21 H11 -7.5910 -8.0750 -9.7527 H 1 UNK 0.0254 22 H12 -6.2591 -8.0280 -8.6227 H 1 UNK 0.0254 23 H13 -5.9590 -7.8500 -10.3348 H 1 UNK 0.0254 @BOND 1 6 7 1 2 6 5 1 3 7 8 1 4 1 8 1 5 1 2 1 6 9 5 1 7 5 4 1 8 8 3 1 9 4 3 1 10 2 10 1 11 2 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 7 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF05453 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.1460 -3.5100 -11.7620 O.3 1 UNK -0.3916 2 C -7.9210 -4.4260 -8.1260 C.3 1 UNK 0.0503 3 O1 -7.7150 -5.8220 -8.3500 O.3 1 UNK -0.3767 4 C1 -6.8040 -6.1150 -9.4110 C.3 1 UNK 0.0582 5 C2 -7.3510 -5.5470 -10.7230 C.3 1 UNK -0.0007 6 C3 -7.5680 -4.0390 -10.5660 C.3 1 UNK 0.0597 7 C4 -8.5120 -3.7900 -9.3870 C.3 1 UNK -0.0032 8 C5 -6.6410 -7.6310 -9.5400 C.3 1 UNK -0.0386 9 H -7.5468 -3.6685 -12.5082 H 1 UNK 0.2098 10 H1 -8.5975 -4.2918 -7.3079 H 1 UNK 0.0561 11 H2 -6.9862 -3.9595 -7.8951 H 1 UNK 0.0561 12 H3 -5.8537 -5.6715 -9.1983 H 1 UNK 0.0594 13 H4 -6.6503 -5.7278 -11.5112 H 1 UNK 0.0315 14 H5 -8.2801 -6.0215 -10.9610 H 1 UNK 0.0315 15 H6 -6.6299 -3.5568 -10.3859 H 1 UNK 0.0595 16 H7 -9.4666 -4.2267 -9.5944 H 1 UNK 0.0312 17 H8 -8.6301 -2.7371 -9.2371 H 1 UNK 0.0312 18 H9 -7.5910 -8.0750 -9.7527 H 1 UNK 0.0255 19 H10 -6.2591 -8.0280 -8.6227 H 1 UNK 0.0255 20 H11 -5.9590 -7.8500 -10.3348 H 1 UNK 0.0255 @BOND 1 1 6 1 2 5 6 1 3 5 4 1 4 6 7 1 5 8 4 1 6 4 3 1 7 7 2 1 8 3 2 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 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF05454 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.4150 -5.7880 -11.7760 O.3 1 UNK -0.3772 2 C -7.0210 -6.0810 -13.0370 C.3 1 UNK 0.0369 3 C1 -7.9210 -4.4260 -8.1260 C.3 1 UNK 0.0482 4 O1 -7.7150 -5.8220 -8.3500 O.3 1 UNK -0.3743 5 C2 -6.8040 -6.1150 -9.4110 C.3 1 UNK 0.0819 6 C3 -7.3510 -5.5470 -10.7230 C.3 1 UNK 0.0842 7 C4 -7.5680 -4.0390 -10.5660 C.3 1 UNK -0.0221 8 C5 -8.5120 -3.7900 -9.3870 C.3 1 UNK -0.0270 9 C6 -6.6410 -7.6310 -9.5400 C.3 1 UNK -0.0362 10 H -6.2586 -6.2482 -13.7689 H 1 UNK 0.0524 11 H1 -7.6312 -5.2558 -13.3398 H 1 UNK 0.0524 12 H2 -7.6269 -6.9583 -12.9463 H 1 UNK 0.0524 13 H3 -8.5975 -4.2918 -7.3079 H 1 UNK 0.0560 14 H4 -6.9862 -3.9595 -7.8951 H 1 UNK 0.0560 15 H5 -5.8537 -5.6715 -9.1983 H 1 UNK 0.0619 16 H6 -8.2799 -6.0218 -10.9609 H 1 UNK 0.0621 17 H7 -8.0007 -3.6439 -11.4613 H 1 UNK 0.0292 18 H8 -6.6303 -3.5562 -10.3857 H 1 UNK 0.0292 19 H9 -9.4666 -4.2267 -9.5944 H 1 UNK 0.0288 20 H10 -8.6301 -2.7371 -9.2371 H 1 UNK 0.0288 21 H11 -7.5910 -8.0750 -9.7527 H 1 UNK 0.0255 22 H12 -6.2591 -8.0280 -8.6227 H 1 UNK 0.0255 23 H13 -5.9590 -7.8500 -10.3348 H 1 UNK 0.0255 @BOND 1 2 1 1 2 1 6 1 3 6 7 1 4 6 5 1 5 7 8 1 6 9 5 1 7 5 4 1 8 8 3 1 9 4 3 1 10 2 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 3 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 FDBF05455 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2550 -8.9510 -3.8040 C.3 1 UNK 0.1565 2 O 0.1390 -9.0790 -2.4370 O.3 1 UNK -0.3486 3 C1 -0.6110 -10.0490 -1.7020 C.3 1 UNK 0.0589 4 C2 -0.4160 -11.4290 -2.3350 C.3 1 UNK -0.0266 5 C3 -0.8490 -11.3760 -3.8030 C.3 1 UNK -0.0461 6 C4 -0.0450 -10.2880 -4.5220 C.3 1 UNK -0.0017 7 C5 -0.1240 -10.0790 -0.2520 C.3 1 UNK -0.0386 8 O1 0.5370 -7.9430 -4.4360 O.3 1 UNK -0.3670 9 H -1.2880 -8.6764 -3.8533 H 1 UNK 0.0907 10 H1 -1.6488 -9.7895 -1.7235 H 1 UNK 0.0594 11 H2 0.6155 -11.7071 -2.2761 H 1 UNK 0.0290 12 H3 -1.0075 -12.1510 -1.8118 H 1 UNK 0.0290 13 H4 -0.6646 -12.3230 -4.2657 H 1 UNK 0.0268 14 H5 -1.8937 -11.1527 -3.8636 H 1 UNK 0.0268 15 H6 0.9942 -10.5425 -4.5082 H 1 UNK 0.0314 16 H7 -0.3751 -10.2076 -5.5366 H 1 UNK 0.0314 17 H8 0.9138 -10.3384 -0.2296 H 1 UNK 0.0255 18 H9 -0.6852 -10.8055 0.2978 H 1 UNK 0.0255 19 H10 -0.2601 -9.1141 0.1900 H 1 UNK 0.0255 20 H11 1.4734 -8.1922 -4.3911 H 1 UNK 0.2125 @BOND 1 6 1 1 2 6 5 1 3 8 1 1 4 1 2 1 5 5 4 1 6 2 3 1 7 4 3 1 8 3 7 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 17 7 17 1 18 7 18 1 19 7 19 1 20 8 20 1 @MOLECULE FDBF05456 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2550 -8.9510 -3.8040 C.3 1 UNK 0.0485 2 O 0.1390 -9.0790 -2.4370 O.3 1 UNK -0.3713 3 C1 -0.6110 -10.0490 -1.7020 C.3 1 UNK 0.0983 4 C2 -0.4160 -11.4290 -2.3350 C.3 1 UNK 0.0052 5 C3 -0.8490 -11.3760 -3.8030 C.3 1 UNK -0.0052 6 C4 -0.0450 -10.2880 -4.5220 C.3 1 UNK -0.0243 7 C5 -0.1240 -10.0790 -0.2520 C.3 1 UNK -0.0334 8 N -1.2310 -12.4190 -1.6180 N.4 1 UNK 0.2349 9 C6 -2.6640 -12.1670 -1.8220 C.3 1 UNK -0.0430 10 C7 -0.8750 -13.7860 -2.0210 C.3 1 UNK -0.0430 11 H -1.2883 -8.6778 -3.8535 H 1 UNK 0.0560 12 H1 0.3363 -8.1949 -4.2769 H 1 UNK 0.0560 13 H2 -1.6488 -9.7895 -1.7235 H 1 UNK 0.0650 14 H3 0.6149 -11.7092 -2.2741 H 1 UNK 0.0877 15 H4 -0.6646 -12.3230 -4.2657 H 1 UNK 0.0321 16 H5 -1.8937 -11.1527 -3.8636 H 1 UNK 0.0321 17 H6 0.9942 -10.5425 -4.5082 H 1 UNK 0.0289 18 H7 -0.3751 -10.2076 -5.5366 H 1 UNK 0.0289 19 H8 0.9138 -10.3384 -0.2296 H 1 UNK 0.0256 20 H9 -0.6852 -10.8055 0.2978 H 1 UNK 0.0256 21 H10 -0.2601 -9.1141 0.1900 H 1 UNK 0.0256 22 H11 -1.0339 -12.3248 -0.6217 H 1 UNK 0.2031 23 H12 -2.8980 -12.2598 -2.8620 H 1 UNK 0.0778 24 H13 -2.9032 -11.1785 -1.4895 H 1 UNK 0.0778 25 H14 -3.2345 -12.8791 -1.2631 H 1 UNK 0.0778 26 H15 -1.0723 -13.9129 -3.0650 H 1 UNK 0.0778 27 H16 -1.4579 -14.4864 -1.4602 H 1 UNK 0.0778 28 H17 0.1645 -13.9545 -1.8314 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 10 8 1 9 9 8 1 10 3 7 1 11 1 11 1 12 1 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 9 23 1 24 9 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 @MOLECULE FDBF05457 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -9.7870 -4.3740 -9.6630 O.3 1 UNK -0.3748 2 C -10.8830 -3.6970 -9.0430 C.3 1 UNK 0.0370 3 C1 -7.9210 -4.4260 -8.1260 C.3 1 UNK 0.1829 4 O1 -7.7150 -5.8220 -8.3500 O.3 1 UNK -0.3460 5 C2 -6.8040 -6.1150 -9.4110 C.3 1 UNK 0.0591 6 C3 -7.3510 -5.5470 -10.7230 C.3 1 UNK -0.0243 7 C4 -7.5680 -4.0390 -10.5660 C.3 1 UNK -0.0195 8 C5 -8.5120 -3.7900 -9.3870 C.3 1 UNK 0.1089 9 C6 -6.6410 -7.6310 -9.5400 C.3 1 UNK -0.0386 10 O2 -6.6710 -3.8040 -7.8200 O.3 1 UNK -0.3649 11 H -11.7972 -4.1919 -9.2963 H 1 UNK 0.0524 12 H1 -10.9180 -2.6847 -9.3878 H 1 UNK 0.0524 13 H2 -10.7540 -3.7077 -7.9809 H 1 UNK 0.0524 14 H3 -8.5968 -4.2909 -7.3075 H 1 UNK 0.0935 15 H4 -5.8537 -5.6715 -9.1983 H 1 UNK 0.0594 16 H5 -6.6503 -5.7278 -11.5112 H 1 UNK 0.0291 17 H6 -8.2801 -6.0215 -10.9610 H 1 UNK 0.0291 18 H7 -8.0007 -3.6439 -11.4613 H 1 UNK 0.0293 19 H8 -6.6303 -3.5562 -10.3857 H 1 UNK 0.0293 20 H9 -8.6301 -2.7370 -9.2380 H 1 UNK 0.0646 21 H10 -7.5910 -8.0750 -9.7527 H 1 UNK 0.0255 22 H11 -6.2591 -8.0280 -8.6227 H 1 UNK 0.0255 23 H12 -5.9590 -7.8500 -10.3348 H 1 UNK 0.0255 24 H13 -6.0586 -3.9266 -8.5622 H 1 UNK 0.2126 @BOND 1 6 7 1 2 6 5 1 3 7 8 1 4 1 8 1 5 1 2 1 6 9 5 1 7 5 4 1 8 8 3 1 9 4 3 1 10 3 10 1 11 2 11 1 12 2 12 1 13 2 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 21 9 21 1 22 9 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBF05458 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.1460 -3.5100 -11.7620 O.3 1 UNK -0.3915 2 C -7.9210 -4.4260 -8.1260 C.3 1 UNK 0.1588 3 O1 -7.7150 -5.8220 -8.3500 O.3 1 UNK -0.3484 4 C1 -6.8040 -6.1150 -9.4110 C.3 1 UNK 0.0612 5 C2 -7.3510 -5.5470 -10.7230 C.3 1 UNK -0.0005 6 C3 -7.5680 -4.0390 -10.5660 C.3 1 UNK 0.0622 7 C4 -8.5120 -3.7900 -9.3870 C.3 1 UNK 0.0243 8 C5 -6.6410 -7.6310 -9.5400 C.3 1 UNK -0.0385 9 O2 -6.6710 -3.8040 -7.8200 O.3 1 UNK -0.3669 10 H -7.5468 -3.6685 -12.5082 H 1 UNK 0.2098 11 H1 -8.5968 -4.2909 -7.3075 H 1 UNK 0.0908 12 H2 -5.8537 -5.6715 -9.1983 H 1 UNK 0.0595 13 H3 -6.6503 -5.7278 -11.5112 H 1 UNK 0.0315 14 H4 -8.2801 -6.0215 -10.9610 H 1 UNK 0.0315 15 H5 -6.6299 -3.5568 -10.3859 H 1 UNK 0.0596 16 H6 -9.4666 -4.2267 -9.5944 H 1 UNK 0.0339 17 H7 -8.6301 -2.7371 -9.2371 H 1 UNK 0.0339 18 H8 -7.5910 -8.0750 -9.7527 H 1 UNK 0.0255 19 H9 -6.2591 -8.0280 -8.6227 H 1 UNK 0.0255 20 H10 -5.9590 -7.8500 -10.3348 H 1 UNK 0.0255 21 H11 -6.0586 -3.9266 -8.5622 H 1 UNK 0.2125 @BOND 1 1 6 1 2 5 6 1 3 5 4 1 4 6 7 1 5 8 4 1 6 4 3 1 7 7 2 1 8 3 2 1 9 2 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 7 16 1 17 7 17 1 18 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF05459 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.4150 -5.7880 -11.7760 O.3 1 UNK -0.3772 2 C -7.0210 -6.0810 -13.0370 C.3 1 UNK 0.0369 3 C1 -7.9210 -4.4260 -8.1260 C.3 1 UNK 0.1567 4 O1 -7.7150 -5.8220 -8.3500 O.3 1 UNK -0.3460 5 C2 -6.8040 -6.1150 -9.4110 C.3 1 UNK 0.0849 6 C3 -7.3510 -5.5470 -10.7230 C.3 1 UNK 0.0844 7 C4 -7.5680 -4.0390 -10.5660 C.3 1 UNK -0.0196 8 C5 -8.5120 -3.7900 -9.3870 C.3 1 UNK 0.0006 9 C6 -6.6410 -7.6310 -9.5400 C.3 1 UNK -0.0361 10 O2 -6.6710 -3.8040 -7.8200 O.3 1 UNK -0.3670 11 H -6.2586 -6.2482 -13.7689 H 1 UNK 0.0524 12 H1 -7.6312 -5.2558 -13.3398 H 1 UNK 0.0524 13 H2 -7.6269 -6.9583 -12.9463 H 1 UNK 0.0524 14 H3 -8.5968 -4.2909 -7.3075 H 1 UNK 0.0907 15 H4 -5.8537 -5.6715 -9.1983 H 1 UNK 0.0620 16 H5 -8.2799 -6.0218 -10.9609 H 1 UNK 0.0621 17 H6 -8.0007 -3.6439 -11.4613 H 1 UNK 0.0293 18 H7 -6.6303 -3.5562 -10.3857 H 1 UNK 0.0293 19 H8 -9.4666 -4.2267 -9.5944 H 1 UNK 0.0315 20 H9 -8.6301 -2.7371 -9.2371 H 1 UNK 0.0315 21 H10 -7.5910 -8.0750 -9.7527 H 1 UNK 0.0255 22 H11 -6.2591 -8.0280 -8.6227 H 1 UNK 0.0255 23 H12 -5.9590 -7.8500 -10.3348 H 1 UNK 0.0255 24 H13 -6.0586 -3.9266 -8.5622 H 1 UNK 0.2125 @BOND 1 2 1 1 2 1 6 1 3 6 7 1 4 6 5 1 5 7 8 1 6 9 5 1 7 5 4 1 8 8 3 1 9 4 3 1 10 3 10 1 11 2 11 1 12 2 12 1 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 8 19 1 20 8 20 1 21 9 21 1 22 9 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBF05460 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.1460 -3.5100 -11.7620 O.3 1 UNK -0.3891 2 O1 -9.7870 -4.3740 -9.6630 O.3 1 UNK -0.3749 3 C -10.8830 -3.6970 -9.0430 C.3 1 UNK 0.0370 4 C1 -7.9210 -4.4260 -8.1260 C.3 1 UNK 0.0766 5 O2 -7.7150 -5.8220 -8.3500 O.3 1 UNK -0.3741 6 C2 -6.8040 -6.1150 -9.4110 C.3 1 UNK 0.0584 7 C3 -7.3510 -5.5470 -10.7230 C.3 1 UNK 0.0018 8 C4 -7.5680 -4.0390 -10.5660 C.3 1 UNK 0.0858 9 C5 -8.5120 -3.7900 -9.3870 C.3 1 UNK 0.1074 10 C6 -6.6410 -7.6310 -9.5400 C.3 1 UNK -0.0386 11 H -7.5468 -3.6685 -12.5082 H 1 UNK 0.2099 12 H1 -11.7972 -4.1919 -9.2963 H 1 UNK 0.0524 13 H2 -10.9180 -2.6847 -9.3878 H 1 UNK 0.0524 14 H3 -10.7540 -3.7077 -7.9809 H 1 UNK 0.0524 15 H4 -8.5975 -4.2918 -7.3079 H 1 UNK 0.0586 16 H5 -6.9862 -3.9595 -7.8951 H 1 UNK 0.0586 17 H6 -5.8537 -5.6715 -9.1983 H 1 UNK 0.0594 18 H7 -6.6503 -5.7278 -11.5112 H 1 UNK 0.0316 19 H8 -8.2801 -6.0215 -10.9610 H 1 UNK 0.0316 20 H9 -6.6299 -3.5568 -10.3859 H 1 UNK 0.0621 21 H10 -8.6301 -2.7370 -9.2380 H 1 UNK 0.0645 22 H11 -7.5910 -8.0750 -9.7527 H 1 UNK 0.0255 23 H12 -6.2591 -8.0280 -8.6227 H 1 UNK 0.0255 24 H13 -5.9590 -7.8500 -10.3348 H 1 UNK 0.0255 @BOND 1 1 8 1 2 7 8 1 3 7 6 1 4 8 9 1 5 2 9 1 6 2 3 1 7 10 6 1 8 6 5 1 9 9 4 1 10 5 4 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 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 @MOLECULE FDBF05461 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.4150 -5.7880 -11.7760 O.3 1 UNK -0.3771 2 C -7.0210 -6.0810 -13.0370 C.3 1 UNK 0.0369 3 O1 -9.7870 -4.3740 -9.6630 O.3 1 UNK -0.3774 4 C1 -10.8830 -3.6970 -9.0430 C.3 1 UNK 0.0369 5 C2 -7.9210 -4.4260 -8.1260 C.3 1 UNK 0.0744 6 O2 -7.7150 -5.8220 -8.3500 O.3 1 UNK -0.3717 7 C3 -6.8040 -6.1150 -9.4110 C.3 1 UNK 0.0821 8 C4 -7.3510 -5.5470 -10.7230 C.3 1 UNK 0.0865 9 C5 -7.5680 -4.0390 -10.5660 C.3 1 UNK 0.0043 10 C6 -8.5120 -3.7900 -9.3870 C.3 1 UNK 0.0840 11 C7 -6.6410 -7.6310 -9.5400 C.3 1 UNK -0.0362 12 H -6.2586 -6.2482 -13.7689 H 1 UNK 0.0524 13 H1 -7.6312 -5.2558 -13.3398 H 1 UNK 0.0524 14 H2 -7.6269 -6.9583 -12.9463 H 1 UNK 0.0524 15 H3 -11.7972 -4.1919 -9.2963 H 1 UNK 0.0524 16 H4 -10.9180 -2.6847 -9.3878 H 1 UNK 0.0524 17 H5 -10.7540 -3.7077 -7.9809 H 1 UNK 0.0524 18 H6 -8.5975 -4.2918 -7.3079 H 1 UNK 0.0586 19 H7 -6.9862 -3.9595 -7.8951 H 1 UNK 0.0586 20 H8 -5.8537 -5.6715 -9.1983 H 1 UNK 0.0619 21 H9 -8.2799 -6.0218 -10.9609 H 1 UNK 0.0622 22 H10 -8.0007 -3.6439 -11.4613 H 1 UNK 0.0317 23 H11 -6.6303 -3.5562 -10.3857 H 1 UNK 0.0317 24 H12 -8.6301 -2.7370 -9.2380 H 1 UNK 0.0619 25 H13 -7.5910 -8.0750 -9.7527 H 1 UNK 0.0255 26 H14 -6.2591 -8.0280 -8.6227 H 1 UNK 0.0255 27 H15 -5.9590 -7.8500 -10.3348 H 1 UNK 0.0255 @BOND 1 2 1 1 2 1 8 1 3 8 9 1 4 8 7 1 5 9 10 1 6 3 10 1 7 3 4 1 8 11 7 1 9 7 6 1 10 10 5 1 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 5 18 1 19 5 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 FDBF05462 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.1460 -3.5100 -11.7620 O.3 1 UNK -0.3891 2 O1 -6.4150 -5.7880 -11.7760 O.3 1 UNK -0.3747 3 C -7.0210 -6.0810 -13.0370 C.3 1 UNK 0.0370 4 C1 -7.9210 -4.4260 -8.1260 C.3 1 UNK 0.0505 5 O2 -7.7150 -5.8220 -8.3500 O.3 1 UNK -0.3741 6 C2 -6.8040 -6.1150 -9.4110 C.3 1 UNK 0.0844 7 C3 -7.3510 -5.5470 -10.7230 C.3 1 UNK 0.1099 8 C4 -7.5680 -4.0390 -10.5660 C.3 1 UNK 0.0858 9 C5 -8.5120 -3.7900 -9.3870 C.3 1 UNK -0.0008 10 C6 -6.6410 -7.6310 -9.5400 C.3 1 UNK -0.0362 11 H -7.5468 -3.6685 -12.5082 H 1 UNK 0.2099 12 H1 -6.2586 -6.2482 -13.7689 H 1 UNK 0.0524 13 H2 -7.6312 -5.2558 -13.3398 H 1 UNK 0.0524 14 H3 -7.6269 -6.9583 -12.9463 H 1 UNK 0.0524 15 H4 -8.5975 -4.2918 -7.3079 H 1 UNK 0.0561 16 H5 -6.9862 -3.9595 -7.8951 H 1 UNK 0.0561 17 H6 -5.8537 -5.6715 -9.1983 H 1 UNK 0.0620 18 H7 -8.2799 -6.0218 -10.9609 H 1 UNK 0.0648 19 H8 -6.6299 -3.5568 -10.3859 H 1 UNK 0.0621 20 H9 -9.4666 -4.2267 -9.5944 H 1 UNK 0.0313 21 H10 -8.6301 -2.7371 -9.2371 H 1 UNK 0.0313 22 H11 -7.5910 -8.0750 -9.7527 H 1 UNK 0.0255 23 H12 -6.2591 -8.0280 -8.6227 H 1 UNK 0.0255 24 H13 -5.9590 -7.8500 -10.3348 H 1 UNK 0.0255 @BOND 1 3 2 1 2 2 7 1 3 1 8 1 4 7 8 1 5 7 6 1 6 8 9 1 7 10 6 1 8 6 5 1 9 9 4 1 10 5 4 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 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 FDBF05463 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.1460 -3.5100 -11.7620 O.3 1 UNK -0.3767 2 C -7.7980 -2.1490 -12.0230 C.3 1 UNK 0.0452 3 C1 -8.4690 -1.6910 -13.3190 C.3 1 UNK -0.0416 4 C2 -7.9210 -4.4260 -8.1260 C.3 1 UNK 0.0504 5 O1 -7.7150 -5.8220 -8.3500 O.3 1 UNK -0.3767 6 C3 -6.8040 -6.1150 -9.4110 C.3 1 UNK 0.0582 7 C4 -7.3510 -5.5470 -10.7230 C.3 1 UNK -0.0004 8 C5 -7.5680 -4.0390 -10.5660 C.3 1 UNK 0.0631 9 C6 -8.5120 -3.7900 -9.3870 C.3 1 UNK -0.0030 10 C7 -6.6410 -7.6310 -9.5400 C.3 1 UNK -0.0386 11 H -8.1302 -1.5342 -11.2127 H 1 UNK 0.0557 12 H1 -6.7359 -2.0650 -12.1221 H 1 UNK 0.0557 13 H2 -9.5311 -1.7750 -13.2198 H 1 UNK 0.0252 14 H3 -8.1367 -2.3058 -14.1293 H 1 UNK 0.0252 15 H4 -8.2086 -0.6718 -13.5146 H 1 UNK 0.0252 16 H5 -8.5975 -4.2918 -7.3079 H 1 UNK 0.0561 17 H6 -6.9862 -3.9595 -7.8951 H 1 UNK 0.0561 18 H7 -5.8537 -5.6715 -9.1983 H 1 UNK 0.0594 19 H8 -6.6503 -5.7278 -11.5112 H 1 UNK 0.0315 20 H9 -8.2801 -6.0215 -10.9610 H 1 UNK 0.0315 21 H10 -6.6299 -3.5568 -10.3859 H 1 UNK 0.0597 22 H11 -9.4666 -4.2267 -9.5944 H 1 UNK 0.0312 23 H12 -8.6301 -2.7371 -9.2371 H 1 UNK 0.0312 24 H13 -7.5910 -8.0750 -9.7527 H 1 UNK 0.0255 25 H14 -6.2591 -8.0280 -8.6227 H 1 UNK 0.0255 26 H15 -5.9590 -7.8500 -10.3348 H 1 UNK 0.0255 @BOND 1 3 2 1 2 2 1 1 3 1 8 1 4 7 8 1 5 7 6 1 6 8 9 1 7 10 6 1 8 6 5 1 9 9 4 1 10 5 4 1 11 2 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 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 26 10 26 1 @MOLECULE FDBF05464 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2550 -8.9510 -3.8040 C.3 1 UNK 0.1569 2 O 0.1390 -9.0790 -2.4370 O.3 1 UNK -0.3430 3 C1 -0.6110 -10.0490 -1.7020 C.3 1 UNK 0.1013 4 C2 -0.4160 -11.4290 -2.3350 C.3 1 UNK 0.0054 5 C3 -0.8490 -11.3760 -3.8030 C.3 1 UNK -0.0027 6 C4 -0.0450 -10.2880 -4.5220 C.3 1 UNK 0.0034 7 C5 -0.1240 -10.0790 -0.2520 C.3 1 UNK -0.0333 8 N -1.2310 -12.4190 -1.6180 N.4 1 UNK 0.2349 9 C6 -2.6640 -12.1670 -1.8220 C.3 1 UNK -0.0430 10 C7 -0.8750 -13.7860 -2.0210 C.3 1 UNK -0.0430 11 O1 0.5370 -7.9430 -4.4360 O.3 1 UNK -0.3670 12 H -1.2880 -8.6764 -3.8533 H 1 UNK 0.0907 13 H1 -1.6488 -9.7895 -1.7235 H 1 UNK 0.0651 14 H2 0.6149 -11.7092 -2.2741 H 1 UNK 0.0877 15 H3 -0.6646 -12.3230 -4.2657 H 1 UNK 0.0322 16 H4 -1.8937 -11.1527 -3.8636 H 1 UNK 0.0322 17 H5 0.9942 -10.5425 -4.5082 H 1 UNK 0.0316 18 H6 -0.3751 -10.2076 -5.5366 H 1 UNK 0.0316 19 H7 0.9138 -10.3384 -0.2296 H 1 UNK 0.0257 20 H8 -0.6852 -10.8055 0.2978 H 1 UNK 0.0257 21 H9 -0.2601 -9.1141 0.1900 H 1 UNK 0.0257 22 H10 -1.0339 -12.3248 -0.6217 H 1 UNK 0.2031 23 H11 -2.8980 -12.2598 -2.8620 H 1 UNK 0.0778 24 H12 -2.9032 -11.1785 -1.4895 H 1 UNK 0.0778 25 H13 -3.2345 -12.8791 -1.2631 H 1 UNK 0.0778 26 H14 -1.0723 -13.9129 -3.0650 H 1 UNK 0.0778 27 H15 -1.4579 -14.4864 -1.4602 H 1 UNK 0.0778 28 H16 0.1645 -13.9545 -1.8314 H 1 UNK 0.0778 29 H17 1.4734 -8.1922 -4.3911 H 1 UNK 0.2125 @BOND 1 6 1 1 2 6 5 1 3 11 1 1 4 1 2 1 5 5 4 1 6 2 3 1 7 4 3 1 8 4 8 1 9 10 8 1 10 9 8 1 11 3 7 1 12 1 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 9 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 FDBF05465 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.1460 -3.5100 -11.7620 O.3 1 UNK -0.3741 2 O1 -9.7870 -4.3740 -9.6630 O.3 1 UNK -0.3749 3 C -10.8830 -3.6970 -9.0430 C.3 1 UNK 0.0370 4 C1 -7.7980 -2.1490 -12.0230 C.3 1 UNK 0.0453 5 C2 -8.4690 -1.6910 -13.3190 C.3 1 UNK -0.0416 6 C3 -7.9210 -4.4260 -8.1260 C.3 1 UNK 0.0766 7 O2 -7.7150 -5.8220 -8.3500 O.3 1 UNK -0.3741 8 C4 -6.8040 -6.1150 -9.4110 C.3 1 UNK 0.0584 9 C5 -7.3510 -5.5470 -10.7230 C.3 1 UNK 0.0020 10 C6 -7.5680 -4.0390 -10.5660 C.3 1 UNK 0.0892 11 C7 -8.5120 -3.7900 -9.3870 C.3 1 UNK 0.1076 12 C8 -6.6410 -7.6310 -9.5400 C.3 1 UNK -0.0386 13 H -11.7972 -4.1919 -9.2963 H 1 UNK 0.0524 14 H1 -10.9180 -2.6847 -9.3878 H 1 UNK 0.0524 15 H2 -10.7540 -3.7077 -7.9809 H 1 UNK 0.0524 16 H3 -8.1302 -1.5342 -11.2127 H 1 UNK 0.0557 17 H4 -6.7359 -2.0650 -12.1221 H 1 UNK 0.0557 18 H5 -9.5311 -1.7750 -13.2198 H 1 UNK 0.0252 19 H6 -8.1367 -2.3058 -14.1293 H 1 UNK 0.0252 20 H7 -8.2086 -0.6718 -13.5146 H 1 UNK 0.0252 21 H8 -8.5975 -4.2918 -7.3079 H 1 UNK 0.0587 22 H9 -6.9862 -3.9595 -7.8951 H 1 UNK 0.0587 23 H10 -5.8537 -5.6715 -9.1983 H 1 UNK 0.0594 24 H11 -6.6503 -5.7278 -11.5112 H 1 UNK 0.0316 25 H12 -8.2801 -6.0215 -10.9610 H 1 UNK 0.0316 26 H13 -6.6299 -3.5568 -10.3859 H 1 UNK 0.0623 27 H14 -8.6301 -2.7370 -9.2380 H 1 UNK 0.0645 28 H15 -7.5910 -8.0750 -9.7527 H 1 UNK 0.0255 29 H16 -6.2591 -8.0280 -8.6227 H 1 UNK 0.0255 30 H17 -5.9590 -7.8500 -10.3348 H 1 UNK 0.0255 @BOND 1 5 4 1 2 4 1 1 3 1 10 1 4 9 10 1 5 9 8 1 6 10 11 1 7 2 11 1 8 2 3 1 9 12 8 1 10 8 7 1 11 11 6 1 12 7 6 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 6 21 1 22 6 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 29 12 29 1 30 12 30 1 @MOLECULE FDBF05466 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.1460 -3.5100 -11.7620 O.3 1 UNK -0.3741 2 O1 -6.4150 -5.7880 -11.7760 O.3 1 UNK -0.3747 3 C -7.0210 -6.0810 -13.0370 C.3 1 UNK 0.0370 4 C1 -7.7980 -2.1490 -12.0230 C.3 1 UNK 0.0453 5 C2 -8.4690 -1.6910 -13.3190 C.3 1 UNK -0.0416 6 C3 -7.9210 -4.4260 -8.1260 C.3 1 UNK 0.0506 7 O2 -7.7150 -5.8220 -8.3500 O.3 1 UNK -0.3741 8 C4 -6.8040 -6.1150 -9.4110 C.3 1 UNK 0.0844 9 C5 -7.3510 -5.5470 -10.7230 C.3 1 UNK 0.1102 10 C6 -7.5680 -4.0390 -10.5660 C.3 1 UNK 0.0892 11 C7 -8.5120 -3.7900 -9.3870 C.3 1 UNK -0.0005 12 C8 -6.6410 -7.6310 -9.5400 C.3 1 UNK -0.0362 13 H -6.2586 -6.2482 -13.7689 H 1 UNK 0.0524 14 H1 -7.6312 -5.2558 -13.3398 H 1 UNK 0.0524 15 H2 -7.6269 -6.9583 -12.9463 H 1 UNK 0.0524 16 H3 -8.1302 -1.5342 -11.2127 H 1 UNK 0.0557 17 H4 -6.7359 -2.0650 -12.1221 H 1 UNK 0.0557 18 H5 -9.5311 -1.7750 -13.2198 H 1 UNK 0.0252 19 H6 -8.1367 -2.3058 -14.1293 H 1 UNK 0.0252 20 H7 -8.2086 -0.6718 -13.5146 H 1 UNK 0.0252 21 H8 -8.5975 -4.2918 -7.3079 H 1 UNK 0.0561 22 H9 -6.9862 -3.9595 -7.8951 H 1 UNK 0.0561 23 H10 -5.8537 -5.6715 -9.1983 H 1 UNK 0.0620 24 H11 -8.2799 -6.0218 -10.9609 H 1 UNK 0.0648 25 H12 -6.6299 -3.5568 -10.3859 H 1 UNK 0.0623 26 H13 -9.4666 -4.2267 -9.5944 H 1 UNK 0.0313 27 H14 -8.6301 -2.7371 -9.2371 H 1 UNK 0.0313 28 H15 -7.5910 -8.0750 -9.7527 H 1 UNK 0.0255 29 H16 -6.2591 -8.0280 -8.6227 H 1 UNK 0.0255 30 H17 -5.9590 -7.8500 -10.3348 H 1 UNK 0.0255 @BOND 1 5 4 1 2 3 2 1 3 4 1 1 4 2 9 1 5 1 10 1 6 9 10 1 7 9 8 1 8 10 11 1 9 12 8 1 10 8 7 1 11 11 6 1 12 7 6 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 6 21 1 22 6 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 FDBF05467 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.1460 -3.5100 -11.7620 O.3 1 UNK -0.3766 2 C -7.7980 -2.1490 -12.0230 C.3 1 UNK 0.0452 3 C1 -8.4690 -1.6910 -13.3190 C.3 1 UNK -0.0416 4 C2 -7.9210 -4.4260 -8.1260 C.3 1 UNK 0.1588 5 O1 -7.7150 -5.8220 -8.3500 O.3 1 UNK -0.3484 6 C3 -6.8040 -6.1150 -9.4110 C.3 1 UNK 0.0612 7 C4 -7.3510 -5.5470 -10.7230 C.3 1 UNK -0.0002 8 C5 -7.5680 -4.0390 -10.5660 C.3 1 UNK 0.0656 9 C6 -8.5120 -3.7900 -9.3870 C.3 1 UNK 0.0246 10 C7 -6.6410 -7.6310 -9.5400 C.3 1 UNK -0.0385 11 O2 -6.6710 -3.8040 -7.8200 O.3 1 UNK -0.3669 12 H -8.1302 -1.5342 -11.2127 H 1 UNK 0.0557 13 H1 -6.7359 -2.0650 -12.1221 H 1 UNK 0.0557 14 H2 -9.5311 -1.7750 -13.2198 H 1 UNK 0.0252 15 H3 -8.1367 -2.3058 -14.1293 H 1 UNK 0.0252 16 H4 -8.2086 -0.6718 -13.5146 H 1 UNK 0.0252 17 H5 -8.5968 -4.2909 -7.3075 H 1 UNK 0.0908 18 H6 -5.8537 -5.6715 -9.1983 H 1 UNK 0.0595 19 H7 -6.6503 -5.7278 -11.5112 H 1 UNK 0.0315 20 H8 -8.2801 -6.0215 -10.9610 H 1 UNK 0.0315 21 H9 -6.6299 -3.5568 -10.3859 H 1 UNK 0.0598 22 H10 -9.4666 -4.2267 -9.5944 H 1 UNK 0.0339 23 H11 -8.6301 -2.7371 -9.2371 H 1 UNK 0.0339 24 H12 -7.5910 -8.0750 -9.7527 H 1 UNK 0.0255 25 H13 -6.2591 -8.0280 -8.6227 H 1 UNK 0.0255 26 H14 -5.9590 -7.8500 -10.3348 H 1 UNK 0.0255 27 H15 -6.0586 -3.9266 -8.5622 H 1 UNK 0.2125 @BOND 1 3 2 1 2 2 1 1 3 1 8 1 4 7 8 1 5 7 6 1 6 8 9 1 7 10 6 1 8 6 5 1 9 9 4 1 10 5 4 1 11 4 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 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 26 10 26 1 27 11 27 1 @MOLECULE FDBF05468 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2550 -8.9510 -3.8040 C.3 1 UNK 0.0480 2 O 0.1390 -9.0790 -2.4370 O.3 1 UNK -0.3768 3 C1 -0.6110 -10.0490 -1.7020 C.3 1 UNK 0.0559 4 C2 -0.4160 -11.4290 -2.3350 C.3 1 UNK -0.0268 5 C3 -0.8490 -11.3760 -3.8030 C.3 1 UNK -0.0486 6 C4 -0.0450 -10.2880 -4.5220 C.3 1 UNK -0.0294 7 C5 -0.1240 -10.0790 -0.2520 C.3 1 UNK -0.0387 8 H 0.3368 -8.1952 -4.2767 H 1 UNK 0.0560 9 H1 -1.2882 -8.6772 -3.8538 H 1 UNK 0.0560 10 H2 -1.6488 -9.7895 -1.7235 H 1 UNK 0.0593 11 H3 -1.0101 -12.1494 -1.8125 H 1 UNK 0.0290 12 H4 0.6148 -11.7096 -2.2744 H 1 UNK 0.0290 13 H5 -1.8928 -11.1479 -3.8610 H 1 UNK 0.0267 14 H6 -0.6699 -12.3235 -4.2668 H 1 UNK 0.0267 15 H7 0.9942 -10.5425 -4.5082 H 1 UNK 0.0287 16 H8 -0.3751 -10.2076 -5.5366 H 1 UNK 0.0287 17 H9 0.9138 -10.3384 -0.2296 H 1 UNK 0.0254 18 H10 -0.6852 -10.8055 0.2978 H 1 UNK 0.0254 19 H11 -0.2601 -9.1141 0.1900 H 1 UNK 0.0254 @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 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 FDBF05469 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -11.8130 -1.8820 -9.1880 O.3 1 UNK -0.3749 2 C -12.6910 -0.9640 -8.5340 C.3 1 UNK 0.0370 3 O1 -10.5700 -1.6510 -11.6880 O.3 1 UNK -0.3770 4 C1 -10.1630 -0.4200 -12.2890 C.3 1 UNK 0.0369 5 C2 -9.6810 -1.8850 -8.0460 C.3 1 UNK 0.0766 6 O2 -9.6530 -3.3130 -8.0050 O.3 1 UNK -0.3741 7 C3 -9.0110 -3.9170 -9.1300 C.3 1 UNK 0.0584 8 C4 -9.7640 -3.5400 -10.4080 C.3 1 UNK 0.0020 9 C5 -9.8070 -2.0140 -10.5360 C.3 1 UNK 0.0889 10 C6 -10.4610 -1.4270 -9.2810 C.3 1 UNK 0.1076 11 C7 -9.0140 -5.4380 -8.9640 C.3 1 UNK -0.0386 12 H -13.6786 -1.3746 -8.5043 H 1 UNK 0.0524 13 H1 -12.7052 -0.0392 -9.0720 H 1 UNK 0.0524 14 H2 -12.3467 -0.7907 -7.5359 H 1 UNK 0.0524 15 H3 -10.7785 -0.2182 -13.1406 H 1 UNK 0.0524 16 H4 -9.1410 -0.4943 -12.5971 H 1 UNK 0.0524 17 H5 -10.2647 0.3742 -11.5792 H 1 UNK 0.0524 18 H6 -10.1580 -1.5118 -7.1639 H 1 UNK 0.0587 19 H7 -8.6804 -1.5092 -8.0956 H 1 UNK 0.0587 20 H8 -8.0013 -3.5689 -9.1949 H 1 UNK 0.0594 21 H9 -9.2609 -3.9562 -11.2557 H 1 UNK 0.0316 22 H10 -10.7613 -3.9253 -10.3645 H 1 UNK 0.0316 23 H11 -8.8130 -1.6316 -10.6387 H 1 UNK 0.0623 24 H12 -10.4510 -0.3585 -9.3372 H 1 UNK 0.0645 25 H13 -10.0231 -5.7877 -8.8989 H 1 UNK 0.0255 26 H14 -8.4873 -5.7003 -8.0703 H 1 UNK 0.0255 27 H15 -8.5336 -5.8897 -9.8067 H 1 UNK 0.0255 @BOND 1 4 3 1 2 3 9 1 3 9 8 1 4 9 10 1 5 8 7 1 6 10 1 1 7 10 5 1 8 1 2 1 9 7 11 1 10 7 6 1 11 5 6 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 5 18 1 19 5 19 1 20 7 20 1 21 8 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 FDBF05470 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O -9.0910 -4.0950 -11.5410 O.3 1 UNK -0.3747 2 C -9.9690 -4.5380 -12.5780 C.3 1 UNK 0.0370 3 O1 -10.5700 -1.6510 -11.6880 O.3 1 UNK -0.3770 4 C1 -10.1630 -0.4200 -12.2890 C.3 1 UNK 0.0369 5 C2 -9.6810 -1.8850 -8.0460 C.3 1 UNK 0.0506 6 O2 -9.6530 -3.3130 -8.0050 O.3 1 UNK -0.3741 7 C3 -9.0110 -3.9170 -9.1300 C.3 1 UNK 0.0844 8 C4 -9.7640 -3.5400 -10.4080 C.3 1 UNK 0.1102 9 C5 -9.8070 -2.0140 -10.5360 C.3 1 UNK 0.0889 10 C6 -10.4610 -1.4270 -9.2810 C.3 1 UNK -0.0005 11 C7 -9.0140 -5.4380 -8.9640 C.3 1 UNK -0.0362 12 H -9.3931 -4.9381 -13.3862 H 1 UNK 0.0524 13 H1 -10.5512 -3.7119 -12.9295 H 1 UNK 0.0524 14 H2 -10.6201 -5.2957 -12.1946 H 1 UNK 0.0524 15 H3 -10.7785 -0.2182 -13.1406 H 1 UNK 0.0524 16 H4 -9.1410 -0.4943 -12.5971 H 1 UNK 0.0524 17 H5 -10.2647 0.3742 -11.5792 H 1 UNK 0.0524 18 H6 -10.1580 -1.5118 -7.1639 H 1 UNK 0.0561 19 H7 -8.6804 -1.5092 -8.0956 H 1 UNK 0.0561 20 H8 -8.0013 -3.5689 -9.1949 H 1 UNK 0.0620 21 H9 -10.7611 -3.9258 -10.3644 H 1 UNK 0.0648 22 H10 -8.8130 -1.6316 -10.6387 H 1 UNK 0.0623 23 H11 -11.4729 -1.7679 -9.2120 H 1 UNK 0.0313 24 H12 -10.4511 -0.3585 -9.3367 H 1 UNK 0.0313 25 H13 -10.0231 -5.7877 -8.8989 H 1 UNK 0.0255 26 H14 -8.4873 -5.7003 -8.0703 H 1 UNK 0.0255 27 H15 -8.5336 -5.8897 -9.8067 H 1 UNK 0.0255 @BOND 1 2 1 1 2 4 3 1 3 3 9 1 4 1 8 1 5 9 8 1 6 9 10 1 7 8 7 1 8 10 5 1 9 7 11 1 10 7 6 1 11 5 6 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 5 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 11 26 1 27 11 27 1 @MOLECULE FDBF05471 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0490 -5.0120 -2.8960 C.3 1 UNK -0.0405 2 C1 4.1310 -4.5980 -4.0470 C.3 1 UNK -0.0603 3 C2 6.4580 -4.4730 -3.1470 C.3 1 UNK -0.0603 4 C3 5.0960 -6.5390 -2.8040 C.3 1 UNK -0.0603 5 C4 4.5100 -4.4390 -1.5830 C.3 1 UNK -0.0603 6 H 4.5074 -4.9983 -4.9651 H 1 UNK 0.0235 7 H1 4.0978 -3.5304 -4.1105 H 1 UNK 0.0235 8 H2 3.1455 -4.9756 -3.8707 H 1 UNK 0.0235 9 H3 6.8348 -4.8735 -4.0649 H 1 UNK 0.0235 10 H4 7.0996 -4.7630 -2.3413 H 1 UNK 0.0235 11 H5 6.4254 -3.4054 -3.2105 H 1 UNK 0.0235 12 H6 5.4727 -6.9402 -3.7216 H 1 UNK 0.0235 13 H7 4.1103 -6.9162 -2.6279 H 1 UNK 0.0235 14 H8 5.7378 -6.8282 -1.9982 H 1 UNK 0.0235 15 H9 4.4769 -3.3714 -1.6467 H 1 UNK 0.0235 16 H10 5.1519 -4.7285 -0.7774 H 1 UNK 0.0235 17 H11 3.5244 -4.8165 -1.4071 H 1 UNK 0.0235 @BOND 1 2 1 1 2 3 1 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 14 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF05472 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.2280 -0.2880 0.4860 O.3 1 UNK -0.4778 2 C -3.0670 -1.6090 0.6790 C.2 1 UNK 0.2330 3 O1 -3.1660 -2.0760 1.7960 O.co2 1 UNK -0.5151 4 O2 -2.7970 -2.4140 -0.3660 O.co2 1 UNK -0.5151 5 C1 -3.6670 1.9850 1.2440 C.3 1 UNK -0.0306 6 C2 -3.5180 0.5190 1.6580 C.3 1 UNK 0.0881 7 H -3.8807 2.5795 2.1076 H 1 UNK 0.0262 8 H1 -4.4678 2.0773 0.5404 H 1 UNK 0.0262 9 H2 -2.7567 2.3230 0.7946 H 1 UNK 0.0262 10 H3 -2.7172 0.4267 2.3616 H 1 UNK 0.0694 11 H4 -4.4284 0.1810 2.1074 H 1 UNK 0.0694 @BOND 1 4 2 ar 2 1 2 1 3 1 6 1 4 2 3 ar 5 5 6 1 6 5 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 @MOLECULE FDBF05473 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7670 -3.7430 -0.1240 C.2 1 UNK -0.0560 2 C1 -3.9460 -4.6480 0.1460 C.3 1 UNK 0.0538 3 N -3.3880 -5.9890 0.3400 N.am 1 UNK -0.3029 4 C2 -2.0960 -5.9160 0.2190 C.2 1 UNK 0.2373 5 C3 -1.6730 -4.5400 -0.0690 C.2 1 UNK -0.0018 6 C4 -4.8900 -4.6370 -1.0540 C.3 1 UNK -0.0256 7 C5 -6.0690 -5.5760 -0.7840 C.3 1 UNK -0.0244 8 C6 -6.8140 -5.1100 0.4690 C.3 1 UNK 0.0585 9 C7 -5.8640 -5.1360 1.6680 C.3 1 UNK -0.0244 10 C8 -4.6850 -4.1960 1.4040 C.3 1 UNK -0.0256 11 O -1.2540 -6.9680 0.3420 O.2 1 UNK -0.2708 12 O1 -7.9180 -5.9830 0.7180 O.3 1 UNK -0.3798 13 C9 -9.1320 -5.5800 0.0810 C.3 1 UNK 0.0368 14 H -2.7902 -2.7284 -0.3114 H 1 UNK 0.0595 15 H1 -3.9038 -6.8059 0.5296 H 1 UNK 0.1498 16 H2 -0.6985 -4.2297 -0.2074 H 1 UNK 0.0667 17 H3 -5.2542 -3.6434 -1.2123 H 1 UNK 0.0290 18 H4 -4.3635 -4.9667 -1.9252 H 1 UNK 0.0290 19 H5 -5.7056 -6.5711 -0.6337 H 1 UNK 0.0291 20 H6 -6.7351 -5.5629 -1.6213 H 1 UNK 0.0291 21 H7 -7.1726 -4.1129 0.3202 H 1 UNK 0.0596 22 H8 -5.5007 -6.1318 1.8139 H 1 UNK 0.0291 23 H9 -6.3868 -4.8155 2.5449 H 1 UNK 0.0291 24 H10 -5.0477 -3.1989 1.2658 H 1 UNK 0.0290 25 H11 -4.0160 -4.2194 2.2387 H 1 UNK 0.0290 26 H12 -9.9067 -6.2802 0.3143 H 1 UNK 0.0524 27 H13 -8.9858 -5.5497 -0.9785 H 1 UNK 0.0524 28 H14 -9.4125 -4.6083 0.4303 H 1 UNK 0.0524 @BOND 1 6 7 1 2 6 2 1 3 7 8 1 4 1 5 2 5 1 2 1 6 5 4 1 7 13 12 1 8 2 3 1 9 2 10 1 10 4 3 am 11 4 11 2 12 8 12 1 13 8 9 1 14 10 9 1 15 1 14 1 16 3 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 25 10 24 1 26 10 25 1 27 13 26 1 28 13 27 1 29 13 28 1 @MOLECULE FDBF05474 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7670 -3.7430 -0.1240 C.2 1 UNK -0.0560 2 C1 -3.9460 -4.6480 0.1460 C.3 1 UNK 0.0536 3 N -3.3880 -5.9890 0.3400 N.am 1 UNK -0.3029 4 C2 -2.0960 -5.9160 0.2190 C.2 1 UNK 0.2373 5 C3 -1.6730 -4.5400 -0.0690 C.2 1 UNK -0.0018 6 C4 -4.8900 -4.6370 -1.0540 C.3 1 UNK -0.0280 7 C5 -6.0690 -5.5760 -0.7840 C.3 1 UNK -0.0508 8 C6 -6.8140 -5.1100 0.4690 C.3 1 UNK -0.0529 9 C7 -5.8640 -5.1360 1.6680 C.3 1 UNK -0.0508 10 C8 -4.6850 -4.1960 1.4040 C.3 1 UNK -0.0280 11 O -1.2540 -6.9680 0.3420 O.2 1 UNK -0.2708 12 H -2.7902 -2.7284 -0.3114 H 1 UNK 0.0595 13 H1 -3.9038 -6.8059 0.5296 H 1 UNK 0.1498 14 H2 -0.6985 -4.2297 -0.2074 H 1 UNK 0.0667 15 H3 -4.3635 -4.9668 -1.9251 H 1 UNK 0.0289 16 H4 -5.2542 -3.6434 -1.2125 H 1 UNK 0.0289 17 H5 -5.7056 -6.5711 -0.6337 H 1 UNK 0.0266 18 H6 -6.7351 -5.5629 -1.6213 H 1 UNK 0.0266 19 H7 -7.6411 -5.7627 0.6553 H 1 UNK 0.0265 20 H8 -7.1723 -4.1128 0.3201 H 1 UNK 0.0265 21 H9 -5.5007 -6.1318 1.8139 H 1 UNK 0.0266 22 H10 -6.3868 -4.8155 2.5449 H 1 UNK 0.0266 23 H11 -5.0477 -3.1989 1.2658 H 1 UNK 0.0289 24 H12 -4.0160 -4.2194 2.2387 H 1 UNK 0.0289 @BOND 1 1 2 1 2 1 5 2 3 2 3 1 4 2 6 1 5 2 10 1 6 3 4 am 7 4 5 1 8 4 11 2 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 1 12 1 14 3 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 FDBF05475 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2960 -0.6140 0.2470 N.am 1 UNK -0.2696 2 C 3.2190 -1.9500 -0.0560 C.2 1 UNK 0.3013 3 N1 4.3060 -2.6160 -0.3580 N.am 1 UNK -0.3131 4 O 2.0230 -2.5770 -0.0440 O.2 1 UNK -0.2527 5 C1 -0.0970 1.4230 1.5670 C.ar 1 UNK -0.0433 6 C2 0.0540 0.0770 1.8460 C.ar 1 UNK 0.0427 7 C3 1.1790 -0.6010 1.4090 C.ar 1 UNK -0.0221 8 C4 2.1560 0.0700 0.6910 C.ar 1 UNK 0.0361 9 C5 2.0030 1.4270 0.4100 C.ar 1 UNK -0.0403 10 C6 0.8740 2.0980 0.8510 C.ar 1 UNK -0.0586 11 Cl -1.1690 -0.7650 2.7460 Cl 1 UNK -0.0835 12 H 4.1515 -0.1361 0.1526 H 1 UNK 0.1564 13 H1 4.2515 -3.5746 -0.5755 H 1 UNK 0.1465 14 H2 5.1774 -2.1579 -0.3674 H 1 UNK 0.1465 15 H3 -0.9371 1.9251 1.8943 H 1 UNK 0.0632 16 H4 1.2900 -1.6055 1.6178 H 1 UNK 0.0651 17 H5 2.7283 1.9300 -0.1247 H 1 UNK 0.0636 18 H6 0.7578 3.1025 0.6448 H 1 UNK 0.0619 @BOND 1 3 2 am 2 2 4 2 3 2 1 am 4 1 8 1 5 9 8 ar 6 9 10 ar 7 8 7 ar 8 10 5 ar 9 7 6 ar 10 5 6 ar 11 6 11 1 12 1 12 1 13 3 13 1 14 3 14 1 15 5 15 1 16 7 16 1 17 9 17 1 18 10 18 1 @MOLECULE FDBF05476 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.2960 -0.6140 0.2470 N.am 1 UNK -0.3131 2 C 3.2190 -1.9500 -0.0560 C.2 1 UNK 0.3013 3 N1 4.3060 -2.6160 -0.3580 N.am 1 UNK -0.2696 4 O 2.0230 -2.5770 -0.0440 O.2 1 UNK -0.2527 5 C1 4.2160 -3.9130 -0.7930 C.ar 1 UNK 0.0362 6 C2 4.8900 -4.9280 -0.1120 C.ar 1 UNK -0.0207 7 C3 4.7910 -6.2330 -0.5520 C.ar 1 UNK 0.0610 8 C4 4.0340 -6.5340 -1.6730 C.ar 1 UNK 0.0594 9 C5 3.3680 -5.5290 -2.3550 C.ar 1 UNK -0.0402 10 C6 3.4550 -4.2230 -1.9210 C.ar 1 UNK -0.0390 11 Cl 3.9190 -8.1760 -2.2240 Cl 1 UNK -0.0820 12 Cl1 5.6220 -7.4990 0.2970 Cl 1 UNK -0.0820 13 H 4.1678 -0.1567 0.2383 H 1 UNK 0.1465 14 H1 2.4794 -0.1127 0.4731 H 1 UNK 0.1465 15 H2 5.1871 -2.1853 -0.2726 H 1 UNK 0.1564 16 H3 5.4607 -4.7037 0.7180 H 1 UNK 0.0651 17 H4 2.8057 -5.7581 -3.1895 H 1 UNK 0.0633 18 H5 2.9578 -3.4755 -2.4299 H 1 UNK 0.0636 @BOND 1 9 10 ar 2 9 8 ar 3 11 8 1 4 10 5 ar 5 8 7 ar 6 5 3 1 7 5 6 ar 8 7 6 ar 9 7 12 1 10 3 2 am 11 2 4 2 12 2 1 am 13 1 13 1 14 1 14 1 15 3 15 1 16 6 16 1 17 9 17 1 18 10 18 1 @MOLECULE FDBF05477 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.2740 3.4070 -1.6070 S.3 1 UNK -0.0512 2 O 4.9410 4.7880 -1.6440 O.2 1 UNK -0.1803 3 O1 5.5350 2.7030 -0.4010 O.3 1 UNK -0.7202 4 O2 6.5100 3.2390 -2.4790 O.2 1 UNK -0.1803 5 C 2.9380 1.9870 -1.6490 C.ar 1 UNK -0.0378 6 C1 3.9530 2.5560 -2.4050 C.ar 1 UNK 0.0780 7 C2 3.9330 2.4470 -3.7820 C.ar 1 UNK -0.0195 8 C3 2.8960 1.7780 -4.4080 C.ar 1 UNK 0.0427 9 C4 1.8800 1.2140 -3.6570 C.ar 1 UNK -0.0433 10 C5 1.8990 1.3170 -2.2800 C.ar 1 UNK -0.0586 11 Cl 2.8700 1.6470 -6.1390 Cl 1 UNK -0.0835 12 H 2.9556 2.0618 -0.6199 H 1 UNK 0.0636 13 H1 4.6914 2.8645 -4.3438 H 1 UNK 0.0651 14 H2 1.1074 0.7160 -4.1262 H 1 UNK 0.0632 15 H3 1.1410 0.8960 -1.7204 H 1 UNK 0.0619 @BOND 1 11 8 1 2 8 7 ar 3 8 9 ar 4 7 6 ar 5 9 10 ar 6 4 1 2 7 6 5 ar 8 6 1 1 9 10 5 ar 10 2 1 2 11 1 3 1 12 5 12 1 13 7 13 1 14 9 14 1 15 10 15 1 @MOLECULE FDBF05478 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7810 -0.9940 -1.0580 C.ar 1 UNK -0.0295 2 C1 0.0610 -1.9300 -1.7760 C.ar 1 UNK 0.0307 3 N 0.6510 -2.6840 -2.6820 N.ar 1 UNK -0.2630 4 C2 1.9420 -2.5870 -2.9320 C.ar 1 UNK 0.0276 5 C3 2.7280 -1.6770 -2.2490 C.ar 1 UNK -0.0433 6 C4 2.1420 -0.8620 -1.2920 C.ar 1 UNK -0.0557 7 C5 0.3800 1.3420 -0.3290 C.3 1 UNK -0.0612 8 C6 0.0980 -0.1310 -0.0280 C.3 1 UNK -0.0291 9 H -0.9501 -2.0399 -1.6008 H 1 UNK 0.0832 10 H1 2.3707 -3.1971 -3.6454 H 1 UNK 0.0829 11 H2 3.7379 -1.6053 -2.4489 H 1 UNK 0.0633 12 H3 2.7045 -0.1743 -0.7669 H 1 UNK 0.0621 13 H4 -0.1048 1.9546 0.4021 H 1 UNK 0.0233 14 H5 0.0069 1.5850 -1.3020 H 1 UNK 0.0233 15 H6 1.4352 1.5168 -0.2977 H 1 UNK 0.0233 16 H7 0.4711 -0.3740 0.9450 H 1 UNK 0.0311 17 H8 -0.9572 -0.3058 -0.0593 H 1 UNK 0.0311 @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 1 8 1 8 7 8 1 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 FDBF05479 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7300 -0.5430 1.6210 S.3 1 UNK -0.0650 2 N -0.0850 0.2150 2.6170 N.pl3 1 UNK -0.2237 3 O 0.6140 -1.9220 1.9450 O.3 1 UNK -0.3336 4 C 2.4290 0.0830 1.7160 C.3 1 UNK 0.0033 5 C1 0.1760 0.0920 3.9410 C.1 1 UNK 0.1771 6 N1 0.3950 -0.0120 5.0510 N.1 1 UNK -0.1735 7 C2 0.3800 1.3420 -0.3290 C.3 1 UNK -0.0543 8 C3 0.0980 -0.1310 -0.0280 C.3 1 UNK 0.0119 9 H -0.8121 0.8042 2.3115 H 1 UNK 0.1724 10 H1 1.1331 -2.4468 1.3157 H 1 UNK 0.2271 11 H2 3.0419 -0.4408 1.0125 H 1 UNK 0.0361 12 H3 2.8104 -0.0691 2.7041 H 1 UNK 0.0361 13 H4 2.4373 1.1283 1.4875 H 1 UNK 0.0361 14 H5 0.0070 1.5850 -1.3020 H 1 UNK 0.0238 15 H6 1.4352 1.5168 -0.2976 H 1 UNK 0.0238 16 H7 -0.1049 1.9546 0.4021 H 1 UNK 0.0238 17 H8 0.5829 -0.7436 -0.7591 H 1 UNK 0.0394 18 H9 -0.9572 -0.3057 -0.0594 H 1 UNK 0.0394 @BOND 1 7 8 1 2 8 1 1 3 1 4 1 4 1 3 1 5 1 2 1 6 2 5 1 7 5 6 3 8 2 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 7 14 1 14 7 15 1 15 7 16 1 16 8 17 1 17 8 18 1 @MOLECULE FDBF05480 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5690 -3.4770 -3.9740 C.3 1 UNK 0.4342 2 F 3.0100 -4.6600 -3.3720 F 1 UNK -0.1644 3 F1 1.6230 -3.7800 -4.9590 F 1 UNK -0.1644 4 F2 3.6560 -2.8180 -4.5580 F 1 UNK -0.1644 5 C1 0.7810 -0.9940 -1.0580 C.ar 1 UNK -0.0436 6 C2 0.0610 -1.9300 -1.7760 C.ar 1 UNK 0.0282 7 N 0.6510 -2.6840 -2.6820 N.ar 1 UNK -0.2510 8 C3 1.9420 -2.5870 -2.9320 C.ar 1 UNK 0.1435 9 C4 2.7280 -1.6770 -2.2490 C.ar 1 UNK -0.0317 10 C5 2.1420 -0.8620 -1.2920 C.ar 1 UNK -0.0584 11 H 0.3118 -0.4004 -0.3562 H 1 UNK 0.0633 12 H1 -0.9501 -2.0399 -1.6008 H 1 UNK 0.0829 13 H2 3.7379 -1.6053 -2.4489 H 1 UNK 0.0638 14 H3 2.7045 -0.1743 -0.7669 H 1 UNK 0.0619 @BOND 1 3 1 1 2 4 1 1 3 1 2 1 4 1 8 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 5 11 1 12 6 12 1 13 9 13 1 14 10 14 1 @MOLECULE FDBF05481 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7300 -0.5430 1.6210 S.3 1 UNK 0.0064 2 N -0.0850 0.2150 2.6170 N.pl3 1 UNK -0.2142 3 O 0.6140 -1.9220 1.9450 O.3 1 UNK -0.3230 4 C 2.4290 0.0830 1.7160 C.3 1 UNK 0.0145 5 C1 0.1760 0.0920 3.9410 C.1 1 UNK 0.1777 6 N1 0.3950 -0.0120 5.0510 N.1 1 UNK -0.1735 7 H -0.8121 0.8042 2.3115 H 1 UNK 0.1732 8 H1 -0.3147 -2.1934 1.8756 H 1 UNK 0.2281 9 H2 2.4411 1.1220 1.4608 H 1 UNK 0.0369 10 H3 3.0477 -0.4595 1.0320 H 1 UNK 0.0369 11 H4 2.8008 -0.0442 2.7112 H 1 UNK 0.0369 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 5 6 3 6 2 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 4 11 1 @MOLECULE FDBF05482 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2390 -1.0150 -1.8270 C.3 1 UNK -0.0603 2 C1 -0.3220 0.0160 -0.6990 C.3 1 UNK -0.0171 3 C2 0.4480 -0.4840 0.4960 C.2 1 UNK 0.0435 4 N -0.1520 -0.6470 1.6300 N.2 1 UNK -0.1000 5 O -1.5040 -0.2520 1.7780 O.2 1 UNK -0.4095 6 H -0.7857 -0.6601 -2.6755 H 1 UNK 0.0233 7 H1 -0.6582 -1.9417 -1.4948 H 1 UNK 0.0233 8 H2 0.7850 -1.1641 -2.0993 H 1 UNK 0.0233 9 H3 -1.3460 0.1651 -0.4266 H 1 UNK 0.0321 10 H4 0.0972 0.9427 -1.0312 H 1 UNK 0.0321 11 H5 1.4542 -0.6964 0.4094 H 1 UNK 0.0815 12 H6 -1.9393 -0.3698 2.5993 H 1 UNK 0.3278 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 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 5 12 1 @MOLECULE FDBF05483 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.3900 1.5870 -1.2620 S.3 1 UNK -0.1553 2 C 0.0660 2.7040 0.1300 C.3 1 UNK -0.0175 3 C1 -0.2390 -1.0150 -1.8270 C.3 1 UNK -0.0483 4 C2 -0.3220 0.0160 -0.6990 C.3 1 UNK 0.0405 5 C3 0.4480 -0.4840 0.4960 C.2 1 UNK 0.0564 6 N -0.1520 -0.6470 1.6300 N.2 1 UNK -0.0989 7 O -1.5040 -0.2520 1.7780 O.2 1 UNK -0.4094 8 H 0.4502 3.6767 -0.0963 H 1 UNK 0.0341 9 H1 0.5455 2.3268 1.0091 H 1 UNK 0.0341 10 H2 -0.9888 2.7674 0.2984 H 1 UNK 0.0341 11 H3 -0.7857 -0.6601 -2.6755 H 1 UNK 0.0244 12 H4 -0.6582 -1.9417 -1.4948 H 1 UNK 0.0244 13 H5 0.7850 -1.1641 -2.0993 H 1 UNK 0.0244 14 H6 -1.3460 0.1653 -0.4270 H 1 UNK 0.0468 15 H7 1.4542 -0.6964 0.4094 H 1 UNK 0.0826 16 H8 -1.9393 -0.3698 2.5993 H 1 UNK 0.3278 @BOND 1 3 4 1 2 1 4 1 3 1 2 1 4 4 5 1 5 5 6 2 6 6 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 7 16 1 @MOLECULE FDBF05484 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8870 -0.7880 0.3730 C.ar 1 UNK -0.0005 2 C1 2.5690 -1.3950 1.4290 C.ar 1 UNK -0.0514 3 C2 3.9120 -1.6820 1.3060 C.ar 1 UNK -0.0428 4 C3 4.5880 -1.3580 0.1410 C.ar 1 UNK 0.0410 5 C4 3.9190 -0.7500 -0.9080 C.ar 1 UNK -0.0428 6 C5 2.5740 -0.4640 -0.7990 C.ar 1 UNK -0.0514 7 Cl 6.2800 -1.7150 -0.0040 Cl 1 UNK -0.0835 8 C6 -0.2390 -1.0150 -1.8270 C.3 1 UNK -0.0597 9 C7 -0.3220 0.0160 -0.6990 C.3 1 UNK -0.0095 10 C8 0.4480 -0.4840 0.4960 C.2 1 UNK 0.0867 11 N -0.1520 -0.6470 1.6300 N.2 1 UNK -0.0915 12 O -1.5040 -0.2520 1.7780 O.2 1 UNK -0.4090 13 H 2.0686 -1.6287 2.3008 H 1 UNK 0.0624 14 H1 4.4144 -2.1389 2.0831 H 1 UNK 0.0632 15 H2 4.4278 -0.5103 -1.7732 H 1 UNK 0.0632 16 H3 2.0764 -0.0116 -1.5818 H 1 UNK 0.0624 17 H4 -0.7857 -0.6601 -2.6755 H 1 UNK 0.0233 18 H5 -0.6582 -1.9417 -1.4948 H 1 UNK 0.0233 19 H6 0.7850 -1.1641 -2.0993 H 1 UNK 0.0233 20 H7 -1.3460 0.1651 -0.4266 H 1 UNK 0.0327 21 H8 0.0972 0.9427 -1.0312 H 1 UNK 0.0327 22 H9 -1.9393 -0.3698 2.5993 H 1 UNK 0.3278 @BOND 1 8 9 1 2 5 6 ar 3 5 4 ar 4 6 1 ar 5 9 10 1 6 7 4 1 7 4 3 ar 8 1 10 1 9 1 2 ar 10 10 11 2 11 3 2 ar 12 11 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 8 19 1 20 9 20 1 21 9 21 1 22 12 22 1 @MOLECULE FDBF05485 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2390 -1.0150 -1.8270 C.3 1 UNK -0.0603 2 C1 -0.3220 0.0160 -0.6990 C.3 1 UNK -0.0171 3 C2 0.4480 -0.4840 0.4960 C.2 1 UNK 0.0437 4 N -0.1520 -0.6470 1.6300 N.2 1 UNK -0.0978 5 O -1.5040 -0.2520 1.7780 O.2 1 UNK -0.3973 6 C3 -2.0390 -0.4900 3.0820 C.3 1 UNK 0.1072 7 H -0.7857 -0.6601 -2.6755 H 1 UNK 0.0233 8 H1 -0.6582 -1.9417 -1.4948 H 1 UNK 0.0233 9 H2 0.7850 -1.1641 -2.0993 H 1 UNK 0.0233 10 H3 -1.3460 0.1651 -0.4266 H 1 UNK 0.0321 11 H4 0.0972 0.9427 -1.0312 H 1 UNK 0.0321 12 H5 1.4542 -0.6964 0.4094 H 1 UNK 0.0815 13 H6 -3.0585 -0.1668 3.1137 H 1 UNK 0.0687 14 H7 -1.4696 0.0545 3.8060 H 1 UNK 0.0687 15 H8 -1.9894 -1.5359 3.3025 H 1 UNK 0.0687 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 4 5 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 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF05486 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.3900 1.5870 -1.2620 S.3 1 UNK -0.1553 2 C 0.0660 2.7040 0.1300 C.3 1 UNK -0.0175 3 C1 -0.2390 -1.0150 -1.8270 C.3 1 UNK -0.0483 4 C2 -0.3220 0.0160 -0.6990 C.3 1 UNK 0.0405 5 C3 0.4480 -0.4840 0.4960 C.2 1 UNK 0.0565 6 N -0.1520 -0.6470 1.6300 N.2 1 UNK -0.0967 7 O -1.5040 -0.2520 1.7780 O.2 1 UNK -0.3973 8 C4 -2.0390 -0.4900 3.0820 C.3 1 UNK 0.1072 9 H 0.4502 3.6767 -0.0963 H 1 UNK 0.0341 10 H1 0.5455 2.3268 1.0091 H 1 UNK 0.0341 11 H2 -0.9888 2.7674 0.2984 H 1 UNK 0.0341 12 H3 -0.7857 -0.6601 -2.6755 H 1 UNK 0.0244 13 H4 -0.6582 -1.9417 -1.4948 H 1 UNK 0.0244 14 H5 0.7850 -1.1641 -2.0993 H 1 UNK 0.0244 15 H6 -1.3460 0.1653 -0.4270 H 1 UNK 0.0468 16 H7 1.4542 -0.6964 0.4094 H 1 UNK 0.0826 17 H8 -3.0585 -0.1668 3.1137 H 1 UNK 0.0687 18 H9 -1.4696 0.0545 3.8060 H 1 UNK 0.0687 19 H10 -1.9894 -1.5359 3.3025 H 1 UNK 0.0687 @BOND 1 3 4 1 2 1 4 1 3 1 2 1 4 4 5 1 5 5 6 2 6 6 7 1 7 7 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 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF05487 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.8100 -1.3640 2.5340 O.3 1 UNK -0.5068 2 C 0.4480 -0.4840 0.4960 C.2 1 UNK 0.0301 3 N -0.1520 -0.6470 1.6300 N.2 1 UNK -0.1006 4 O1 -1.5040 -0.2520 1.7780 O.2 1 UNK -0.3895 5 C1 -2.0390 -0.4900 3.0820 C.3 1 UNK 0.1430 6 C2 -3.4750 -0.0350 3.1260 C.ar 1 UNK -0.0044 7 C3 -4.4890 -0.9160 2.8010 C.ar 1 UNK -0.0137 8 C4 -5.8110 -0.4980 2.8470 C.ar 1 UNK 0.1172 9 C5 -6.1110 0.8070 3.2080 C.ar 1 UNK -0.0202 10 C6 -5.0940 1.6860 3.5270 C.ar 1 UNK -0.0579 11 C7 -3.7770 1.2660 3.4860 C.ar 1 UNK -0.0550 12 H -6.6066 -2.2456 2.2902 H 1 UNK 0.2921 13 H1 1.4332 -0.7716 0.3874 H 1 UNK 0.0777 14 H2 -0.0584 -0.0663 -0.3004 H 1 UNK 0.0777 15 H3 -1.4698 0.0547 3.8060 H 1 UNK 0.0775 16 H4 -1.9891 -1.5358 3.3028 H 1 UNK 0.0775 17 H5 -4.2629 -1.8842 2.5243 H 1 UNK 0.0658 18 H6 -7.0935 1.1214 3.2383 H 1 UNK 0.0654 19 H7 -5.3173 2.6569 3.7961 H 1 UNK 0.0619 20 H8 -3.0186 1.9240 3.7243 H 1 UNK 0.0621 @BOND 1 2 3 2 2 3 4 1 3 4 5 1 4 1 8 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 1 12 1 13 2 13 1 14 2 14 1 15 5 15 1 16 5 16 1 17 7 17 1 18 9 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF05488 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 F 0.0020 -0.0040 0.0020 F 1 UNK -0.0331 2 S -0.0200 1.6060 0.0110 S.O2 1 UNK 0.2846 3 O 1.3380 2.0260 0.0000 O.2 1 UNK -0.1092 4 O1 -0.9630 2.0000 -0.9760 O.2 1 UNK -0.1092 5 F1 -0.6270 2.0660 1.4290 F 1 UNK -0.0331 @BOND 1 1 2 1 2 2 3 2 3 2 4 2 4 2 5 1 @MOLECULE FDBF05489 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0490 -4.9970 1.8060 C.ar 1 UNK 0.1169 2 C1 1.0530 -5.2590 2.6070 C.ar 1 UNK -0.0191 3 C2 2.1000 -6.0140 2.1160 C.ar 1 UNK -0.0449 4 C3 2.0550 -6.5010 0.8160 C.ar 1 UNK 0.0078 5 C4 0.9530 -6.2340 0.0130 C.ar 1 UNK -0.0449 6 C5 -0.0950 -5.4830 0.5080 C.ar 1 UNK -0.0191 7 O -1.0820 -4.2590 2.2930 O.3 1 UNK -0.5068 8 S 3.3930 -7.4590 0.1860 S.3 1 UNK -0.1286 9 C6 4.5460 -7.5190 1.5860 C.3 1 UNK -0.0135 10 H 1.0904 -4.8897 3.5699 H 1 UNK 0.0654 11 H1 2.9157 -6.2163 2.7149 H 1 UNK 0.0630 12 H2 0.9176 -6.5966 -0.9526 H 1 UNK 0.0630 13 H3 -0.9131 -5.2833 -0.0886 H 1 UNK 0.0654 14 H4 -1.8267 -4.0816 1.7527 H 1 UNK 0.2921 15 H5 5.4110 -8.0860 1.3116 H 1 UNK 0.0344 16 H6 4.0668 -7.9821 2.4231 H 1 UNK 0.0344 17 H7 4.8401 -6.5243 1.8487 H 1 UNK 0.0344 @BOND 1 5 6 ar 2 5 4 ar 3 8 4 1 4 8 9 1 5 6 1 ar 6 4 3 ar 7 1 7 1 8 1 2 ar 9 3 2 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 16 9 16 1 17 9 17 1 @MOLECULE FDBF05490 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2310 -0.2300 0.5710 N.pl3 1 UNK -0.3568 2 C -4.3940 -0.9410 0.8770 C.ar 1 UNK 0.0431 3 C1 -5.1610 -0.5800 1.9790 C.ar 1 UNK 0.0616 4 C2 -6.3140 -1.2820 2.2760 C.ar 1 UNK -0.0416 5 C3 -6.6970 -2.3500 1.4850 C.ar 1 UNK -0.0603 6 C4 -5.9330 -2.7140 0.3910 C.ar 1 UNK -0.0599 7 C5 -4.7830 -2.0130 0.0850 C.ar 1 UNK -0.0396 8 Cl -4.6790 0.7600 2.9720 Cl 1 UNK -0.0816 9 H -2.6884 -0.4862 -0.2095 H 1 UNK 0.1424 10 H1 -2.9540 0.5273 1.1359 H 1 UNK 0.1424 11 H2 -6.8893 -1.0092 3.0882 H 1 UNK 0.0633 12 H3 -7.5551 -2.8767 1.7117 H 1 UNK 0.0618 13 H4 -6.2227 -3.5107 -0.1976 H 1 UNK 0.0618 14 H5 -4.2135 -2.2857 -0.7313 H 1 UNK 0.0636 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 1 2 1 5 2 3 ar 6 5 4 ar 7 3 4 ar 8 3 8 1 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 FDBF05491 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2310 -0.2300 0.5710 N.pl3 1 UNK -0.3374 2 C -4.3940 -0.9410 0.8770 C.ar 1 UNK 0.0460 3 C1 -5.1610 -0.5800 1.9790 C.ar 1 UNK 0.0618 4 C2 -6.3140 -1.2820 2.2760 C.ar 1 UNK -0.0416 5 C3 -6.6970 -2.3500 1.4850 C.ar 1 UNK -0.0603 6 C4 -5.9330 -2.7140 0.3910 C.ar 1 UNK -0.0599 7 C5 -4.7830 -2.0130 0.0850 C.ar 1 UNK -0.0394 8 Cl -4.6790 0.7600 2.9720 Cl 1 UNK -0.0816 9 C6 -2.3660 -0.6770 -0.5240 C.3 1 UNK 0.0487 10 C7 -2.9210 -0.1850 -1.8360 C.2 1 UNK 0.0587 11 O -3.9350 0.4720 -1.8550 O.co2 1 UNK -0.5482 12 O1 -2.2890 -0.4760 -2.9840 O.co2 1 UNK -0.5482 13 H -2.9926 0.5713 1.0910 H 1 UNK 0.1465 14 H1 -6.8893 -1.0092 3.0882 H 1 UNK 0.0633 15 H2 -7.5551 -2.8767 1.7117 H 1 UNK 0.0618 16 H3 -6.2227 -3.5107 -0.1976 H 1 UNK 0.0618 17 H4 -4.2135 -2.2857 -0.7313 H 1 UNK 0.0636 18 H5 -1.3809 -0.2836 -0.3836 H 1 UNK 0.0522 19 H6 -2.3254 -1.7462 -0.5326 H 1 UNK 0.0522 @BOND 1 12 10 ar 2 11 10 ar 3 10 9 1 4 9 1 1 5 7 6 ar 6 7 2 ar 7 6 5 ar 8 1 2 1 9 2 3 ar 10 5 4 ar 11 3 4 ar 12 3 8 1 13 1 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF05492 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.2310 -0.2300 0.5710 N.pl3 1 UNK -0.3568 2 C -4.3940 -0.9410 0.8770 C.ar 1 UNK 0.0431 3 C1 -5.1610 -0.5800 1.9790 C.ar 1 UNK 0.0621 4 C2 -6.3140 -1.2820 2.2760 C.ar 1 UNK -0.0300 5 C3 -6.6970 -2.3500 1.4850 C.ar 1 UNK 0.0563 6 C4 -5.9330 -2.7140 0.3910 C.ar 1 UNK -0.0483 7 C5 -4.7830 -2.0130 0.0850 C.ar 1 UNK -0.0391 8 Cl -4.6790 0.7600 2.9720 Cl 1 UNK -0.0816 9 C6 -7.9520 -3.1170 1.8150 C.3 1 UNK 0.4175 10 F -7.6400 -4.1720 2.6790 F 1 UNK -0.1659 11 F1 -8.8710 -2.2630 2.4330 F 1 UNK -0.1659 12 F2 -8.5090 -3.6280 0.6370 F 1 UNK -0.1659 13 H -2.6884 -0.4862 -0.2095 H 1 UNK 0.1424 14 H1 -2.9540 0.5273 1.1359 H 1 UNK 0.1424 15 H2 -6.8893 -1.0092 3.0882 H 1 UNK 0.0638 16 H3 -6.2227 -3.5107 -0.1976 H 1 UNK 0.0624 17 H4 -4.2135 -2.2857 -0.7313 H 1 UNK 0.0636 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 1 2 1 5 12 9 1 6 2 3 ar 7 5 9 1 8 5 4 ar 9 9 11 1 10 9 10 1 11 3 4 ar 12 3 8 1 13 1 13 1 14 1 14 1 15 4 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF05493 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9420 0.1340 -1.0350 C.3 1 UNK 0.1050 2 Cl -3.6700 -0.3340 -1.2490 Cl 1 UNK -0.1049 3 Cl1 -1.8470 1.8480 -0.4830 Cl 1 UNK -0.1049 4 C1 -1.2930 -0.7750 0.0100 C.3 1 UNK -0.0350 5 H -1.4267 0.0305 -1.9670 H 1 UNK 0.0631 6 H1 -1.8083 -0.6716 0.9420 H 1 UNK 0.0255 7 H2 -0.2675 -0.4973 0.1367 H 1 UNK 0.0255 8 H3 -1.3492 -1.7920 -0.3177 H 1 UNK 0.0255 @BOND 1 2 1 1 2 1 3 1 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 @MOLECULE FDBF05494 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9420 0.1340 -1.0350 C.3 1 UNK 0.0970 2 Cl -3.6700 -0.3340 -1.2490 Cl 1 UNK -0.1083 3 Cl1 -1.8470 1.8480 -0.4830 Cl 1 UNK -0.1083 4 H -1.4264 0.0304 -1.9669 H 1 UNK 0.0597 5 H1 -1.4884 -0.5018 -0.3036 H 1 UNK 0.0597 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF05495 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7240 -1.9930 -4.6350 C.2 1 UNK 0.2415 2 O 2.0590 -2.3090 -5.6030 O.2 1 UNK -0.2704 3 N 4.0680 -2.0750 -4.6850 N.am 1 UNK -0.3253 4 C1 0.8090 -0.6320 -1.0960 C.ar 1 UNK -0.0476 5 C2 2.1890 -0.7100 -1.1460 C.ar 1 UNK -0.0579 6 C3 2.8170 -1.1560 -2.2910 C.ar 1 UNK -0.0494 7 C4 2.0570 -1.5190 -3.4040 C.ar 1 UNK 0.0365 8 C5 0.6650 -1.4330 -3.3490 C.ar 1 UNK -0.0494 9 C6 0.0500 -0.9910 -2.1960 C.ar 1 UNK -0.0579 10 C7 -0.0420 1.3700 0.0940 C.3 1 UNK -0.0613 11 C8 0.1290 -0.1490 0.1590 C.3 1 UNK -0.0305 12 H 4.5117 -2.3908 -5.5051 H 1 UNK 0.1453 13 H1 4.6063 -1.8191 -3.9014 H 1 UNK 0.1453 14 H2 2.7503 -0.4340 -0.3252 H 1 UNK 0.0620 15 H3 3.8464 -1.2210 -2.3243 H 1 UNK 0.0625 16 H4 0.0974 -1.6994 -4.1687 H 1 UNK 0.0625 17 H5 -0.9792 -0.9279 -2.1536 H 1 UNK 0.0620 18 H6 -0.5248 1.7130 0.9851 H 1 UNK 0.0233 19 H7 -0.6392 1.6256 -0.7562 H 1 UNK 0.0233 20 H8 0.9184 1.8337 0.0077 H 1 UNK 0.0233 21 H9 0.7262 -0.4046 1.0092 H 1 UNK 0.0311 22 H10 -0.8314 -0.6127 0.2454 H 1 UNK 0.0311 @BOND 1 2 1 2 2 3 1 am 3 1 7 1 4 7 8 ar 5 7 6 ar 6 8 9 ar 7 6 5 ar 8 9 4 ar 9 5 4 ar 10 4 11 1 11 10 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 10 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF05496 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.7000 -2.5240 -5.8520 N.am 1 UNK -0.2368 2 C 5.3520 -1.6510 -6.6440 C.2 1 UNK 0.2161 3 O 5.9810 -2.0530 -7.6040 O.2 1 UNK -0.2780 4 C1 2.7240 -1.9930 -4.6350 C.2 1 UNK 0.2601 5 O1 2.0590 -2.3090 -5.6030 O.2 1 UNK -0.2687 6 N1 4.0680 -2.0750 -4.6850 N.am 1 UNK -0.2306 7 C2 0.8090 -0.6320 -1.0960 C.ar 1 UNK -0.0476 8 C3 2.1890 -0.7100 -1.1460 C.ar 1 UNK -0.0579 9 C4 2.8170 -1.1560 -2.2910 C.ar 1 UNK -0.0493 10 C5 2.0570 -1.5190 -3.4040 C.ar 1 UNK 0.0382 11 C6 0.6650 -1.4330 -3.3490 C.ar 1 UNK -0.0493 12 C7 0.0500 -0.9910 -2.1960 C.ar 1 UNK -0.0579 13 C8 -0.0420 1.3700 0.0940 C.3 1 UNK -0.0613 14 C9 0.1290 -0.1490 0.1590 C.3 1 UNK -0.0305 15 H 4.6676 -3.4779 -6.0933 H 1 UNK 0.1725 16 H1 5.3177 -0.6408 -6.4360 H 1 UNK 0.1266 17 H2 4.6061 -1.8193 -3.9012 H 1 UNK 0.1731 18 H3 2.7503 -0.4340 -0.3252 H 1 UNK 0.0620 19 H4 3.8464 -1.2210 -2.3243 H 1 UNK 0.0625 20 H5 0.0974 -1.6994 -4.1687 H 1 UNK 0.0625 21 H6 -0.9792 -0.9279 -2.1536 H 1 UNK 0.0620 22 H7 -0.5248 1.7130 0.9851 H 1 UNK 0.0233 23 H8 -0.6392 1.6256 -0.7562 H 1 UNK 0.0233 24 H9 0.9184 1.8337 0.0077 H 1 UNK 0.0233 25 H10 0.7262 -0.4046 1.0092 H 1 UNK 0.0311 26 H11 -0.8314 -0.6127 0.2454 H 1 UNK 0.0311 @BOND 1 3 2 2 2 2 1 am 3 1 6 1 4 5 4 2 5 6 4 am 6 4 10 1 7 10 11 ar 8 10 9 ar 9 11 12 ar 10 9 8 ar 11 12 7 ar 12 8 7 ar 13 7 14 1 14 13 14 1 15 1 15 1 16 2 16 1 17 6 17 1 18 8 18 1 19 9 19 1 20 11 20 1 21 12 21 1 22 13 22 1 23 13 23 1 24 13 24 1 25 14 25 1 26 14 26 1 @MOLECULE FDBF05497 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.3040 -0.2030 -6.3460 C.ar 1 UNK 0.0387 2 C1 6.4240 0.5970 -6.5740 C.ar 1 UNK -0.0466 3 C2 6.3700 1.9480 -6.2990 C.ar 1 UNK -0.0495 4 C3 5.2130 2.5070 -5.7870 C.ar 1 UNK -0.0559 5 C4 4.1010 1.7180 -5.5530 C.ar 1 UNK -0.0495 6 C5 4.1390 0.3670 -5.8290 C.ar 1 UNK -0.0466 7 C6 2.8440 2.3360 -4.9950 C.3 1 UNK -0.0397 8 C7 7.5770 2.8150 -6.5500 C.3 1 UNK -0.0397 9 N 4.7000 -2.5240 -5.8520 N.am 1 UNK -0.2301 10 C8 5.3520 -1.6510 -6.6440 C.2 1 UNK 0.2602 11 O 5.9810 -2.0530 -7.6040 O.2 1 UNK -0.2687 12 C9 2.7240 -1.9930 -4.6350 C.2 1 UNK 0.2601 13 O1 2.0590 -2.3090 -5.6030 O.2 1 UNK -0.2687 14 N1 4.0680 -2.0750 -4.6850 N.am 1 UNK -0.2301 15 C10 0.8090 -0.6320 -1.0960 C.ar 1 UNK -0.0617 16 C11 2.1890 -0.7100 -1.1460 C.ar 1 UNK -0.0610 17 C12 2.8170 -1.1560 -2.2910 C.ar 1 UNK -0.0496 18 C13 2.0570 -1.5190 -3.4040 C.ar 1 UNK 0.0382 19 C14 0.6650 -1.4330 -3.3490 C.ar 1 UNK -0.0496 20 C15 0.0500 -0.9910 -2.1960 C.ar 1 UNK -0.0610 21 H 7.2907 0.1793 -6.9474 H 1 UNK 0.0628 22 H1 5.1792 3.5172 -5.5786 H 1 UNK 0.0623 23 H2 3.3089 -0.2206 -5.6539 H 1 UNK 0.0628 24 H3 2.0952 1.5802 -4.8811 H 1 UNK 0.0278 25 H4 2.4897 3.0909 -5.6654 H 1 UNK 0.0278 26 H5 3.0551 2.7754 -4.0425 H 1 UNK 0.0278 27 H6 8.3711 2.2155 -6.9436 H 1 UNK 0.0278 28 H7 7.8909 3.2641 -5.6309 H 1 UNK 0.0278 29 H8 7.3259 3.5809 -7.2537 H 1 UNK 0.0278 30 H9 4.6676 -3.4779 -6.0933 H 1 UNK 0.1731 31 H10 4.6061 -1.8193 -3.9012 H 1 UNK 0.1731 32 H11 0.3435 -0.3048 -0.2350 H 1 UNK 0.0618 33 H12 2.7503 -0.4340 -0.3252 H 1 UNK 0.0618 34 H13 3.8464 -1.2210 -2.3243 H 1 UNK 0.0625 35 H14 0.0974 -1.6994 -4.1687 H 1 UNK 0.0625 36 H15 -0.9792 -0.9279 -2.1536 H 1 UNK 0.0618 @BOND 1 11 10 2 2 10 1 1 3 10 9 am 4 2 1 ar 5 2 3 ar 6 8 3 1 7 1 6 ar 8 3 4 ar 9 9 14 1 10 6 5 ar 11 4 5 ar 12 13 12 2 13 5 7 1 14 14 12 am 15 12 18 1 16 18 19 ar 17 18 17 ar 18 19 20 ar 19 17 16 ar 20 20 15 ar 21 16 15 ar 22 2 21 1 23 4 22 1 24 6 23 1 25 7 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 8 29 1 31 9 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 17 34 1 36 19 35 1 37 20 36 1 @MOLECULE FDBF05500 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0540 -1.5500 -4.7160 C.2 1 UNK 0.2002 2 O -0.0340 -1.6140 -5.2570 O.2 1 UNK -0.2795 3 N 2.1720 -1.8290 -5.4160 N.am 1 UNK -0.3138 4 C1 2.0720 -2.3200 -6.7920 C.3 1 UNK 0.0366 5 C2 3.4540 -2.5520 -7.3450 C.ar 1 UNK -0.0303 6 C3 4.0610 -3.7850 -7.1940 C.ar 1 UNK -0.0571 7 C4 5.3270 -3.9990 -7.7050 C.ar 1 UNK -0.0615 8 C5 5.9910 -2.9780 -8.3580 C.ar 1 UNK -0.0617 9 C6 5.3870 -1.7430 -8.5040 C.ar 1 UNK -0.0615 10 C7 4.1180 -1.5300 -7.9970 C.ar 1 UNK -0.0571 11 H 1.1210 -1.2822 -3.7216 H 1 UNK 0.1251 12 H1 3.0561 -1.7026 -5.0018 H 1 UNK 0.1488 13 H2 1.5244 -3.2392 -6.8036 H 1 UNK 0.0511 14 H3 1.5648 -1.5946 -7.3932 H 1 UNK 0.0511 15 H4 3.5687 -4.5455 -6.6997 H 1 UNK 0.0621 16 H5 5.7768 -4.9217 -7.5989 H 1 UNK 0.0618 17 H6 6.9377 -3.1374 -8.7367 H 1 UNK 0.0618 18 H7 5.8829 -0.9803 -8.9912 H 1 UNK 0.0618 19 H8 3.6669 -0.6082 -8.1055 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 4 1 8 4 3 1 9 3 1 am 10 2 1 2 11 1 11 1 12 3 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 FDBF05503 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0540 -1.5500 -4.7160 C.2 1 UNK 0.2002 2 O -0.0340 -1.6140 -5.2570 O.2 1 UNK -0.2795 3 N 2.1720 -1.8290 -5.4160 N.am 1 UNK -0.3138 4 C1 2.0720 -2.3200 -6.7920 C.3 1 UNK 0.0366 5 C2 3.4540 -2.5520 -7.3450 C.ar 1 UNK -0.0303 6 C3 4.0610 -3.7850 -7.1940 C.ar 1 UNK -0.0568 7 C4 5.3270 -3.9990 -7.7050 C.ar 1 UNK -0.0578 8 C5 5.9910 -2.9780 -8.3580 C.ar 1 UNK -0.0420 9 C6 5.3870 -1.7430 -8.5040 C.ar 1 UNK -0.0578 10 C7 4.1180 -1.5300 -7.9970 C.ar 1 UNK -0.0568 11 C8 7.3730 -3.2100 -8.9120 C.3 1 UNK -0.0127 12 C9 8.3560 -2.2380 -8.2560 C.3 1 UNK -0.0560 13 C10 7.8060 -4.6480 -8.6170 C.3 1 UNK -0.0560 14 C11 7.3620 -2.9810 -10.4250 C.3 1 UNK -0.0560 15 H 1.1210 -1.2822 -3.7216 H 1 UNK 0.1251 16 H1 3.0561 -1.7026 -5.0018 H 1 UNK 0.1488 17 H2 1.5244 -3.2392 -6.8036 H 1 UNK 0.0511 18 H3 1.5648 -1.5946 -7.3932 H 1 UNK 0.0511 19 H4 3.5687 -4.5455 -6.6997 H 1 UNK 0.0621 20 H5 5.7768 -4.9217 -7.5989 H 1 UNK 0.0621 21 H6 5.8829 -0.9803 -8.9912 H 1 UNK 0.0621 22 H7 3.6669 -0.6082 -8.1055 H 1 UNK 0.0621 23 H8 9.3372 -2.4031 -8.6497 H 1 UNK 0.0238 24 H9 8.3644 -2.3989 -7.1982 H 1 UNK 0.0238 25 H10 8.0538 -1.2323 -8.4614 H 1 UNK 0.0238 26 H11 7.1191 -5.3285 -9.0754 H 1 UNK 0.0238 27 H12 7.8142 -4.8081 -7.5591 H 1 UNK 0.0238 28 H13 8.7874 -4.8128 -9.0103 H 1 UNK 0.0238 29 H14 6.6746 -3.6607 -10.8836 H 1 UNK 0.0238 30 H15 8.3433 -3.1468 -10.8180 H 1 UNK 0.0238 31 H16 7.0604 -1.9753 -10.6313 H 1 UNK 0.0238 @BOND 1 14 11 1 2 11 13 1 3 11 8 1 4 11 12 1 5 9 8 ar 6 9 10 ar 7 8 7 ar 8 10 5 ar 9 7 6 ar 10 5 6 ar 11 5 4 1 12 4 3 1 13 3 1 am 14 2 1 2 15 1 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 23 12 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE FDBF05505 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0310 -6.6330 -0.0820 C.3 1 UNK -0.0405 2 C1 3.1900 -8.1480 0.0620 C.3 1 UNK -0.0280 3 C2 3.5370 -7.2270 1.2340 C.3 1 UNK -0.0161 4 C3 1.9140 -8.9850 0.1760 C.3 1 UNK -0.0593 5 C4 4.3500 -8.8110 -0.6830 C.3 1 UNK -0.0593 6 C5 2.5960 -7.2120 2.4120 C.2 1 UNK -0.0693 7 C6 3.0310 -7.5500 3.6020 C.2 1 UNK 0.0009 8 Cl 4.6890 -8.0140 3.8220 Cl 1 UNK -0.0923 9 H 2.0538 -6.2001 -0.1328 H 1 UNK 0.0276 10 H1 3.3932 -5.8962 -0.7682 H 1 UNK 0.0276 11 H2 4.3990 -7.0785 1.8502 H 1 UNK 0.0349 12 H3 1.7960 -9.5775 -0.7071 H 1 UNK 0.0235 13 H4 1.0703 -8.3360 0.2855 H 1 UNK 0.0235 14 H5 1.9834 -9.6267 1.0294 H 1 UNK 0.0235 15 H6 3.9643 -9.4224 -1.4719 H 1 UNK 0.0235 16 H7 4.9103 -9.4179 -0.0028 H 1 UNK 0.0235 17 H8 4.9868 -8.0564 -1.0954 H 1 UNK 0.0235 18 H9 1.6102 -6.9359 2.2818 H 1 UNK 0.0583 19 H10 2.3870 -7.5401 4.4084 H 1 UNK 0.0743 @BOND 1 5 2 1 2 1 2 1 3 1 3 1 4 2 4 1 5 2 3 1 6 3 6 1 7 6 7 2 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 5 16 1 17 5 17 1 18 6 18 1 19 7 19 1 @MOLECULE FDBF05506 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0310 -6.6330 -0.0820 C.3 1 UNK 0.0688 2 C1 3.1900 -8.1480 0.0620 C.3 1 UNK -0.0144 3 C2 3.5370 -7.2270 1.2340 C.3 1 UNK -0.0025 4 C3 1.9140 -8.9850 0.1760 C.3 1 UNK -0.0585 5 C4 4.3500 -8.8110 -0.6830 C.3 1 UNK -0.0585 6 C5 2.5960 -7.2120 2.4120 C.2 1 UNK -0.0685 7 C6 3.0310 -7.5500 3.6020 C.2 1 UNK 0.0009 8 Cl 4.6890 -8.0140 3.8220 Cl 1 UNK -0.0923 9 C7 -0.5450 -5.8450 -1.0480 C.3 1 UNK 0.0817 10 O 0.7890 -6.4160 -1.0930 O.3 1 UNK -0.4677 11 C8 1.6290 -6.0790 -0.1020 C.2 1 UNK 0.3111 12 O1 1.2620 -5.3330 0.7740 O.2 1 UNK -0.2505 13 H 3.3922 -5.8958 -0.7682 H 1 UNK 0.0425 14 H1 4.3990 -7.0785 1.8502 H 1 UNK 0.0357 15 H2 1.7960 -9.5775 -0.7071 H 1 UNK 0.0235 16 H3 1.0703 -8.3360 0.2855 H 1 UNK 0.0235 17 H4 1.9834 -9.6267 1.0294 H 1 UNK 0.0235 18 H5 3.9643 -9.4224 -1.4719 H 1 UNK 0.0235 19 H6 4.9103 -9.4179 -0.0028 H 1 UNK 0.0235 20 H7 4.9868 -8.0564 -1.0954 H 1 UNK 0.0235 21 H8 1.6102 -6.9359 2.2818 H 1 UNK 0.0584 22 H9 2.3870 -7.5401 4.4084 H 1 UNK 0.0743 23 H10 -1.1095 -6.1908 -1.8886 H 1 UNK 0.0661 24 H11 -0.4773 -4.7776 -1.0786 H 1 UNK 0.0661 25 H12 -1.0314 -6.1458 -0.1436 H 1 UNK 0.0661 @BOND 1 10 9 1 2 10 11 1 3 5 2 1 4 11 1 1 5 11 12 2 6 1 2 1 7 1 3 1 8 2 4 1 9 2 3 1 10 3 6 1 11 6 7 2 12 7 8 1 13 1 13 1 14 3 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 6 21 1 22 7 22 1 23 9 23 1 24 9 24 1 25 9 25 1 @MOLECULE FDBF05507 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9160 -2.6320 1.7780 C.ar 1 UNK 0.1169 2 C1 3.2430 -2.7710 1.3980 C.ar 1 UNK -0.0191 3 C2 4.0600 -3.6690 2.0560 C.ar 1 UNK -0.0451 4 C3 3.5500 -4.4410 3.0920 C.ar 1 UNK 0.0050 5 C4 2.2200 -4.3060 3.4680 C.ar 1 UNK -0.0451 6 C5 1.4060 -3.4030 2.8120 C.ar 1 UNK -0.0191 7 S 4.5900 -5.5920 3.9280 S.3 1 UNK -0.1426 8 O 1.1140 -1.7440 1.1330 O.3 1 UNK -0.5068 9 H 3.6198 -2.2030 0.6231 H 1 UNK 0.0654 10 H1 5.0491 -3.7665 1.7781 H 1 UNK 0.0630 11 H2 1.8400 -4.8799 4.2370 H 1 UNK 0.0630 12 H3 0.4177 -3.3020 3.0915 H 1 UNK 0.0654 13 H4 5.8386 -5.5482 3.3907 H 1 UNK 0.1071 14 H5 1.4585 -1.2231 0.4345 H 1 UNK 0.2921 @BOND 1 8 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 7 1 9 2 9 1 10 3 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 @MOLECULE FDBF05508 37 38 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3350 -5.8860 4.0950 C.3 1 UNK 0.0677 2 C1 -2.1590 -5.0670 5.0900 C.3 1 UNK -0.0156 3 C2 -1.3670 -6.2850 5.5710 C.3 1 UNK -0.0156 4 C3 -2.1590 -7.5390 5.9480 C.3 1 UNK -0.0585 5 C4 -0.1070 -6.0270 6.4000 C.3 1 UNK -0.0585 6 C5 -1.6300 -3.6840 5.4750 C.3 1 UNK -0.0585 7 C6 -3.6820 -5.1960 5.0230 C.3 1 UNK -0.0585 8 C7 1.3020 -1.5030 1.3540 C.2 1 UNK -0.0166 9 C8 1.8130 -1.2700 2.7000 C.2 1 UNK 0.1600 10 C9 1.7340 -2.5810 3.4510 C.3 1 UNK 0.0509 11 C10 1.1500 -3.5680 2.4240 C.3 1 UNK 0.1312 12 C11 0.9310 -2.7610 1.1680 C.2 1 UNK -0.0290 13 O 2.2210 -0.2150 3.1390 O.2 1 UNK -0.2925 14 C12 0.3690 -3.3110 -0.1180 C.3 1 UNK -0.0399 15 O1 -0.1120 -4.1030 2.9030 O.3 1 UNK -0.4562 16 C13 -0.0660 -5.2690 3.5670 C.2 1 UNK 0.3118 17 O2 0.9940 -5.8230 3.7420 O.2 1 UNK -0.2505 18 H -1.5414 -6.3854 3.1714 H 1 UNK 0.0424 19 H1 -3.0148 -7.6251 5.3116 H 1 UNK 0.0235 20 H2 -2.4780 -7.4665 6.9668 H 1 UNK 0.0235 21 H3 -1.5380 -8.4022 5.8293 H 1 UNK 0.0235 22 H4 0.3686 -5.1320 6.0569 H 1 UNK 0.0235 23 H5 0.5657 -6.8521 6.2926 H 1 UNK 0.0235 24 H6 -0.3743 -5.9164 7.4302 H 1 UNK 0.0235 25 H7 -2.2765 -2.9309 5.0754 H 1 UNK 0.0235 26 H8 -0.6448 -3.5557 5.0778 H 1 UNK 0.0235 27 H9 -1.5987 -3.5982 6.5411 H 1 UNK 0.0235 28 H10 -4.1028 -4.2766 4.6729 H 1 UNK 0.0235 29 H11 -4.0646 -5.4150 5.9980 H 1 UNK 0.0235 30 H12 -3.9438 -5.9867 4.3513 H 1 UNK 0.0235 31 H13 1.2369 -0.7713 0.6292 H 1 UNK 0.0653 32 H14 2.7059 -2.8953 3.7696 H 1 UNK 0.0384 33 H15 1.1389 -2.5110 4.3375 H 1 UNK 0.0384 34 H16 1.8030 -4.3985 2.2547 H 1 UNK 0.0786 35 H17 0.3183 -2.5302 -0.8478 H 1 UNK 0.0276 36 H18 -0.6126 -3.6984 0.0586 H 1 UNK 0.0276 37 H19 1.0024 -4.0948 -0.4777 H 1 UNK 0.0276 @BOND 1 14 12 1 2 12 8 2 3 12 11 1 4 8 9 1 5 11 15 1 6 11 10 1 7 9 13 2 8 9 10 1 9 15 16 1 10 16 17 2 11 16 1 1 12 1 2 1 13 1 3 1 14 7 2 1 15 2 6 1 16 2 3 1 17 3 4 1 18 3 5 1 19 1 18 1 20 4 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 5 24 1 26 6 25 1 27 6 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 7 30 1 32 8 31 1 33 10 32 1 34 10 33 1 35 11 34 1 36 14 35 1 37 14 36 1 38 14 37 1 @MOLECULE FDBF05509 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3350 -5.8860 4.0950 C.3 1 UNK -0.0417 2 C1 -2.1590 -5.0670 5.0900 C.3 1 UNK -0.0292 3 C2 -1.3670 -6.2850 5.5710 C.3 1 UNK -0.0292 4 C3 -2.1590 -7.5390 5.9480 C.3 1 UNK -0.0593 5 C4 -0.1070 -6.0270 6.4000 C.3 1 UNK -0.0593 6 C5 -1.6300 -3.6840 5.4750 C.3 1 UNK -0.0593 7 C6 -3.6820 -5.1960 5.0230 C.3 1 UNK -0.0593 8 H -0.4431 -5.4734 3.6717 H 1 UNK 0.0276 9 H1 -1.5423 -6.3856 3.1718 H 1 UNK 0.0276 10 H2 -3.0148 -7.6251 5.3116 H 1 UNK 0.0235 11 H3 -2.4780 -7.4665 6.9668 H 1 UNK 0.0235 12 H4 -1.5380 -8.4022 5.8293 H 1 UNK 0.0235 13 H5 0.3686 -5.1320 6.0569 H 1 UNK 0.0235 14 H6 0.5657 -6.8521 6.2926 H 1 UNK 0.0235 15 H7 -0.3743 -5.9164 7.4302 H 1 UNK 0.0235 16 H8 -0.5603 -3.7034 5.4923 H 1 UNK 0.0235 17 H9 -1.9976 -3.4186 6.4442 H 1 UNK 0.0235 18 H10 -1.9621 -2.9628 4.7578 H 1 UNK 0.0235 19 H11 -3.9434 -6.1962 4.7471 H 1 UNK 0.0235 20 H12 -4.0661 -4.5131 4.2943 H 1 UNK 0.0235 21 H13 -4.1017 -4.9689 5.9807 H 1 UNK 0.0235 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 2 6 1 5 2 7 1 6 3 4 1 7 3 5 1 8 1 8 1 9 1 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 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 FDBF05510 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.7110 -3.5790 1.6290 S.3 1 UNK -0.1723 2 C -0.0010 -5.0840 2.3500 C.3 1 UNK 0.0053 3 C1 0.5030 -4.7840 3.7630 C.3 1 UNK -0.0512 4 C2 -1.0730 -6.1740 2.4120 C.3 1 UNK -0.0512 5 C3 1.1650 -5.5640 1.4830 C.3 1 UNK -0.0512 6 H -1.1590 -3.8458 0.3729 H 1 UNK 0.1022 7 H1 1.2527 -4.0218 3.7199 H 1 UNK 0.0243 8 H2 0.9214 -5.6721 4.1885 H 1 UNK 0.0243 9 H3 -0.3126 -4.4483 4.3688 H 1 UNK 0.0243 10 H4 -1.4257 -6.3840 1.4239 H 1 UNK 0.0243 11 H5 -1.8885 -5.8382 3.0179 H 1 UNK 0.0243 12 H6 -0.6545 -7.0620 2.8376 H 1 UNK 0.0243 13 H7 0.8120 -5.7737 0.4949 H 1 UNK 0.0243 14 H8 1.5836 -6.4522 1.9082 H 1 UNK 0.0243 15 H9 1.9147 -4.8018 1.4397 H 1 UNK 0.0243 @BOND 1 5 2 1 2 1 2 1 3 2 4 1 4 2 3 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 FDBF05511 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.7110 -3.5790 1.6290 S.3 1 UNK -0.1582 2 C 0.6870 -2.4230 1.6390 C.3 1 UNK -0.0176 3 C1 -0.0010 -5.0840 2.3500 C.3 1 UNK 0.0080 4 C2 0.5030 -4.7840 3.7630 C.3 1 UNK -0.0510 5 C3 -1.0730 -6.1740 2.4120 C.3 1 UNK -0.0510 6 C4 1.1650 -5.5640 1.4830 C.3 1 UNK -0.0510 7 H 0.3771 -1.4849 1.2281 H 1 UNK 0.0341 8 H1 1.4855 -2.8239 1.0503 H 1 UNK 0.0341 9 H2 1.0230 -2.2783 2.6445 H 1 UNK 0.0341 10 H3 1.2527 -4.0218 3.7199 H 1 UNK 0.0243 11 H4 0.9214 -5.6721 4.1885 H 1 UNK 0.0243 12 H5 -0.3126 -4.4483 4.3688 H 1 UNK 0.0243 13 H6 -1.4257 -6.3840 1.4239 H 1 UNK 0.0243 14 H7 -1.8885 -5.8382 3.0179 H 1 UNK 0.0243 15 H8 -0.6545 -7.0620 2.8376 H 1 UNK 0.0243 16 H9 0.8120 -5.7737 0.4949 H 1 UNK 0.0243 17 H10 1.5836 -6.4522 1.9082 H 1 UNK 0.0243 18 H11 1.9147 -4.8018 1.4397 H 1 UNK 0.0243 @BOND 1 6 3 1 2 1 2 1 3 1 3 1 4 3 5 1 5 3 4 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 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF05512 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6150 5.1320 6.0070 C.3 1 UNK 0.0114 2 N 2.5610 6.1960 5.0020 N.am 1 UNK -0.2378 3 C1 1.9930 7.4060 5.1820 C.2 1 UNK 0.2493 4 C2 2.1530 8.1790 3.9380 C.2 1 UNK 0.0230 5 C3 2.8030 7.3880 3.0660 C.2 1 UNK 0.0230 6 C4 3.0640 6.1120 3.7540 C.2 1 UNK 0.2493 7 O 3.6340 5.1510 3.2790 O.2 1 UNK -0.2699 8 C5 3.1650 7.7900 1.6600 C.3 1 UNK -0.0223 9 C6 2.3300 9.0200 1.2810 C.3 1 UNK -0.0486 10 C7 2.4380 10.0730 2.3880 C.3 1 UNK -0.0486 11 C8 1.6960 9.5810 3.6370 C.3 1 UNK -0.0223 12 O1 1.4510 7.7940 6.1960 O.2 1 UNK -0.2699 13 H 3.1215 4.2820 5.5997 H 1 UNK 0.0434 14 H1 1.6201 4.8543 6.2862 H 1 UNK 0.0434 15 H2 3.1428 5.4823 6.8693 H 1 UNK 0.0434 16 H3 4.2065 8.0300 1.6090 H 1 UNK 0.0315 17 H4 2.9649 6.9856 0.9833 H 1 UNK 0.0315 18 H5 1.3063 8.7327 1.1611 H 1 UNK 0.0269 19 H6 2.6961 9.4297 0.3628 H 1 UNK 0.0269 20 H7 2.0009 10.9899 2.0517 H 1 UNK 0.0269 21 H8 3.4685 10.2350 2.6264 H 1 UNK 0.0269 22 H9 0.6413 9.5867 3.4567 H 1 UNK 0.0315 23 H10 1.9062 10.2229 4.4669 H 1 UNK 0.0315 @BOND 1 9 8 1 2 9 10 1 3 8 5 1 4 10 11 1 5 5 6 1 6 5 4 2 7 7 6 2 8 11 4 1 9 6 2 am 10 4 3 1 11 2 3 am 12 2 1 1 13 3 12 2 14 1 13 1 15 1 14 1 16 1 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 FDBF05513 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.5610 6.1960 5.0020 N.am 1 UNK -0.2488 2 C 1.9930 7.4060 5.1820 C.2 1 UNK 0.2469 3 C1 2.1530 8.1790 3.9380 C.2 1 UNK 0.0228 4 C2 2.8030 7.3880 3.0660 C.2 1 UNK 0.0228 5 C3 3.0640 6.1120 3.7540 C.2 1 UNK 0.2469 6 O 3.6340 5.1510 3.2790 O.2 1 UNK -0.2701 7 C4 3.1650 7.7900 1.6600 C.3 1 UNK -0.0223 8 C5 2.3300 9.0200 1.2810 C.3 1 UNK -0.0486 9 C6 2.4380 10.0730 2.3880 C.3 1 UNK -0.0486 10 C7 1.6960 9.5810 3.6370 C.3 1 UNK -0.0223 11 O1 1.4510 7.7940 6.1960 O.2 1 UNK -0.2701 12 H 2.6021 5.4825 5.6791 H 1 UNK 0.1581 13 H1 2.9509 6.9860 0.9872 H 1 UNK 0.0315 14 H2 4.2083 8.0195 1.5990 H 1 UNK 0.0315 15 H3 1.3063 8.7327 1.1611 H 1 UNK 0.0269 16 H4 2.6961 9.4297 0.3628 H 1 UNK 0.0269 17 H5 2.0009 10.9899 2.0517 H 1 UNK 0.0269 18 H6 3.4685 10.2350 2.6264 H 1 UNK 0.0269 19 H7 1.9196 10.2200 4.4656 H 1 UNK 0.0315 20 H8 0.6396 9.5954 3.4673 H 1 UNK 0.0315 @BOND 1 1 2 am 2 1 5 am 3 2 3 1 4 2 11 2 5 3 4 2 6 3 10 1 7 4 5 1 8 4 7 1 9 5 6 2 10 7 8 1 11 8 9 1 12 9 10 1 13 1 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 FDBF05514 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0420 0.2360 -0.5880 C.3 1 UNK 0.0817 2 C1 2.0200 -1.8390 -2.4860 C.3 1 UNK -0.0585 3 C2 1.0620 -1.7530 -1.2960 C.3 1 UNK -0.0156 4 C3 0.2620 -0.4600 -1.1240 C.3 1 UNK -0.0156 5 C4 1.4170 -0.7780 -0.1720 C.3 1 UNK 0.0676 6 C5 0.3770 -3.0640 -0.9040 C.3 1 UNK -0.0585 7 C6 2.6830 0.0250 -0.3210 C.2 1 UNK 0.3110 8 O 2.6360 1.2320 -0.3270 O.2 1 UNK -0.2505 9 O1 3.8640 -0.6010 -0.4480 O.3 1 UNK -0.4677 10 C7 0.4820 0.6490 -2.1550 C.3 1 UNK -0.0585 11 C8 -1.1600 -0.5770 -0.5730 C.3 1 UNK -0.0585 12 H 5.9102 -0.3826 -0.6799 H 1 UNK 0.0661 13 H1 5.1395 0.8617 0.2745 H 1 UNK 0.0661 14 H2 4.9444 0.8458 -1.4618 H 1 UNK 0.0661 15 H3 1.6503 -2.5545 -3.1905 H 1 UNK 0.0235 16 H4 2.9874 -2.1423 -2.1439 H 1 UNK 0.0235 17 H5 2.0922 -0.8804 -2.9558 H 1 UNK 0.0235 18 H6 1.5239 -0.8535 0.8900 H 1 UNK 0.0424 19 H7 0.1885 -3.6446 -1.7828 H 1 UNK 0.0235 20 H8 -0.5491 -2.8496 -0.4127 H 1 UNK 0.0235 21 H9 1.0126 -3.6146 -0.2424 H 1 UNK 0.0235 22 H10 -0.4004 0.7636 -2.7493 H 1 UNK 0.0235 23 H11 1.3062 0.3905 -2.7865 H 1 UNK 0.0235 24 H12 0.6940 1.5683 -1.6502 H 1 UNK 0.0235 25 H13 -1.8618 -0.3278 -1.3413 H 1 UNK 0.0235 26 H14 -1.2796 0.0950 0.2510 H 1 UNK 0.0235 27 H15 -1.3334 -1.5801 -0.2433 H 1 UNK 0.0235 @BOND 1 2 3 1 2 10 4 1 3 3 4 1 4 3 6 1 5 3 5 1 6 4 11 1 7 4 5 1 8 1 9 1 9 9 7 1 10 8 7 2 11 7 5 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 5 18 1 19 6 19 1 20 6 20 1 21 6 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 FDBF05515 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8530 0.7490 8.1650 C.3 1 UNK 0.0515 2 N 2.9040 1.7530 8.3450 N.ar 1 UNK -0.1665 3 N1 2.7170 2.9720 8.7140 N.ar 1 UNK -0.0467 4 N2 3.8600 3.5680 8.7710 N.ar 1 UNK -0.1164 5 C1 4.7890 2.6810 8.4120 C.ar 1 UNK 0.1617 6 N3 4.1640 1.5590 8.1520 N.ar 1 UNK -0.1393 7 H 2.2926 -0.1758 7.8544 H 1 UNK 0.0491 8 H1 1.1633 1.0844 7.4188 H 1 UNK 0.0491 9 H2 1.3352 0.6049 9.0902 H 1 UNK 0.0491 10 H3 5.8058 2.8466 8.3507 H 1 UNK 0.1085 @BOND 1 6 2 ar 2 6 5 ar 3 1 2 1 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 5 10 1 @MOLECULE FDBF05516 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2730 2.9230 8.3220 C.3 1 UNK 0.4167 2 F 6.5550 3.6750 7.1770 F 1 UNK -0.1661 3 F1 6.7020 3.6210 9.4560 F 1 UNK -0.1661 4 F2 6.9420 1.6960 8.2500 F 1 UNK -0.1661 5 N 2.9040 1.7530 8.3450 N.ar 1 UNK -0.2160 6 N1 2.7170 2.9720 8.7140 N.ar 1 UNK -0.2735 7 N2 3.8600 3.5680 8.7710 N.ar 1 UNK -0.5382 8 C1 4.7890 2.6810 8.4120 C.ar 1 UNK 0.0748 9 N3 4.1640 1.5590 8.1520 N.ar 1 UNK -0.1763 10 H 2.1978 1.0769 8.2287 H 1 UNK 0.2108 @BOND 1 2 1 1 2 9 5 ar 3 9 8 ar 4 4 1 1 5 1 8 1 6 1 3 1 7 5 6 ar 8 8 7 ar 9 6 7 ar 10 5 10 1 @MOLECULE FDBF05519 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8530 0.7490 8.1650 C.3 1 UNK 0.0516 2 C1 6.2730 2.9230 8.3220 C.3 1 UNK 0.4558 3 F 6.5550 3.6750 7.1770 F 1 UNK -0.1631 4 F1 6.7020 3.6210 9.4560 F 1 UNK -0.1631 5 F2 6.9420 1.6960 8.2500 F 1 UNK -0.1631 6 N 2.9040 1.7530 8.3450 N.ar 1 UNK -0.1660 7 N1 2.7170 2.9720 8.7140 N.ar 1 UNK -0.0461 8 N2 3.8600 3.5680 8.7710 N.ar 1 UNK -0.1036 9 C2 4.7890 2.6810 8.4120 C.ar 1 UNK 0.2768 10 N3 4.1640 1.5590 8.1520 N.ar 1 UNK -0.1265 11 H 2.2926 -0.1758 7.8544 H 1 UNK 0.0491 12 H1 1.1633 1.0844 7.4188 H 1 UNK 0.0491 13 H2 1.3352 0.6049 9.0902 H 1 UNK 0.0491 @BOND 1 3 2 1 2 10 6 ar 3 10 9 ar 4 1 6 1 5 5 2 1 6 2 9 1 7 2 4 1 8 6 7 ar 9 9 8 ar 10 7 8 ar 11 1 11 1 12 1 12 1 13 1 13 1 @MOLECULE FDBF05520 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6560 -1.7380 1.9830 C.3 1 UNK -0.0397 2 C1 -0.5200 -2.6260 1.5430 C.ar 1 UNK -0.0485 3 C2 0.6370 -2.7010 2.3100 C.ar 1 UNK -0.0466 4 C3 1.6940 -3.5330 1.9050 C.ar 1 UNK 0.0381 5 C4 1.5820 -4.2700 0.7310 C.ar 1 UNK -0.0322 6 C5 0.4190 -4.1830 -0.0340 C.ar 1 UNK 0.0527 7 C6 -0.6310 -3.3560 0.3810 C.ar 1 UNK -0.0414 8 C7 0.2990 -4.9390 -1.2430 C.1 1 UNK 0.0992 9 N 0.2040 -5.5400 -2.2030 N.1 1 UNK -0.1909 10 C8 2.9220 -3.6200 2.7210 C.2 1 UNK 0.2439 11 N1 3.0680 -2.8530 3.7620 N.am 1 UNK -0.3144 12 O 3.8960 -4.4970 2.3860 O.2 1 UNK -0.2702 13 C9 4.3300 -2.8600 4.5070 C.3 1 UNK 0.0004 14 H -1.3945 -1.2523 2.8998 H 1 UNK 0.0278 15 H1 -2.5348 -2.3301 2.1311 H 1 UNK 0.0278 16 H2 -1.8450 -1.0013 1.2304 H 1 UNK 0.0278 17 H3 0.7193 -2.1460 3.1761 H 1 UNK 0.0628 18 H4 2.3572 -4.8795 0.4267 H 1 UNK 0.0638 19 H5 -1.4911 -3.2932 -0.1858 H 1 UNK 0.0633 20 H6 2.3303 -2.2677 4.0493 H 1 UNK 0.1487 21 H7 5.0086 -3.5513 4.0526 H 1 UNK 0.0426 22 H8 4.1452 -3.1545 5.5189 H 1 UNK 0.0426 23 H9 4.7576 -1.8793 4.4934 H 1 UNK 0.0426 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 4 10 1 7 5 6 ar 8 6 7 ar 9 6 8 1 10 8 9 3 11 10 11 am 12 10 12 2 13 11 13 1 14 1 14 1 15 1 15 1 16 1 16 1 17 3 17 1 18 5 18 1 19 7 19 1 20 11 20 1 21 13 21 1 22 13 22 1 23 13 23 1 @MOLECULE FDBF05521 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.9040 1.7530 8.3450 N.ar 1 UNK -0.2166 2 N1 2.7170 2.9720 8.7140 N.ar 1 UNK -0.2738 3 N2 3.8600 3.5680 8.7710 N.ar 1 UNK -0.5480 4 C 4.7890 2.6810 8.4120 C.ar 1 UNK -0.0441 5 N3 4.1640 1.5590 8.1520 N.ar 1 UNK -0.1885 6 H 2.1978 1.0769 8.2287 H 1 UNK 0.2108 7 H1 5.8058 2.8466 8.3507 H 1 UNK 0.0602 @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 @MOLECULE FDBF05522 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.0010 -0.8770 -1.5290 S.2 1 UNK -0.0409 2 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0200 3 C1 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0431 4 N 0.0210 -0.6570 1.1190 N.am 1 UNK -0.3557 5 H -0.0321 1.8649 -0.9969 H 1 UNK 0.0295 6 H1 0.8555 1.8687 0.5082 H 1 UNK 0.0295 7 H2 -0.8916 1.8454 0.5243 H 1 UNK 0.0295 8 H3 0.0341 -1.6414 1.1136 H 1 UNK 0.1425 9 H4 0.0224 -0.1694 1.9743 H 1 UNK 0.1425 @BOND 1 1 3 2 2 3 2 1 3 3 4 1 4 2 5 1 5 2 6 1 6 2 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF05523 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3450 0.6700 -0.4360 C.3 1 UNK -0.0550 2 C1 -0.0390 -0.0090 -0.0180 C.3 1 UNK -0.0003 3 C2 0.8850 1.0200 0.6350 C.3 1 UNK -0.0550 4 C3 -0.3440 -1.1280 0.9820 C.3 1 UNK -0.0550 5 C4 0.6360 -0.5910 -1.2320 C.2 1 UNK 0.0124 6 N 0.9930 0.1740 -2.1940 N.2 1 UNK -0.3080 7 C5 0.8920 -2.0740 -1.3150 C.3 1 UNK -0.0264 8 H -1.1327 1.4520 -1.1348 H 1 UNK 0.0238 9 H1 -1.8243 1.0831 0.4269 H 1 UNK 0.0238 10 H2 -1.9913 -0.0503 -0.8924 H 1 UNK 0.0238 11 H3 1.0982 1.8019 -0.0636 H 1 UNK 0.0238 12 H4 1.7978 0.5446 0.9278 H 1 UNK 0.0238 13 H5 0.4054 1.4333 1.4976 H 1 UNK 0.0238 14 H6 -0.9905 -1.8480 0.5253 H 1 UNK 0.0238 15 H7 -0.8235 -0.7146 1.8446 H 1 UNK 0.0238 16 H8 0.5688 -1.6033 1.2748 H 1 UNK 0.0238 17 H9 1.4343 -0.2064 -2.9876 H 1 UNK 0.1859 18 H10 1.3758 -2.3011 -2.2420 H 1 UNK 0.0289 19 H11 -0.0381 -2.6001 -1.2598 H 1 UNK 0.0289 20 H12 1.5200 -2.3736 -0.5021 H 1 UNK 0.0289 @BOND 1 6 5 2 2 7 5 1 3 5 2 1 4 1 2 1 5 2 3 1 6 2 4 1 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 6 17 1 17 7 18 1 18 7 19 1 19 7 20 1 @MOLECULE FDBF05524 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3450 0.6700 -0.4360 C.3 1 UNK -0.0551 2 C1 -0.0390 -0.0090 -0.0180 C.3 1 UNK 0.0007 3 C2 0.8850 1.0200 0.6350 C.3 1 UNK -0.0551 4 C3 -0.3440 -1.1280 0.9820 C.3 1 UNK -0.0551 5 C4 0.6360 -0.5910 -1.2320 C.2 1 UNK 0.0501 6 N 0.9930 0.1740 -2.1940 N.2 1 UNK -0.0850 7 O 0.6960 1.5570 -2.1460 O.3 1 UNK -0.2994 8 C5 1.1270 2.2500 -3.2220 C.2 1 UNK 0.4257 9 N1 1.7520 1.6360 -4.1810 N.am 1 UNK -0.2824 10 O1 0.9080 3.5800 -3.3010 O.2 1 UNK -0.2241 11 C6 2.2190 2.3870 -5.3490 C.3 1 UNK 0.0033 12 H -1.1327 1.4520 -1.1348 H 1 UNK 0.0238 13 H1 -1.8243 1.0831 0.4269 H 1 UNK 0.0238 14 H2 -1.9913 -0.0503 -0.8924 H 1 UNK 0.0238 15 H3 1.0982 1.8019 -0.0636 H 1 UNK 0.0238 16 H4 1.7978 0.5446 0.9278 H 1 UNK 0.0238 17 H5 0.4054 1.4333 1.4976 H 1 UNK 0.0238 18 H6 -0.9905 -1.8480 0.5253 H 1 UNK 0.0238 19 H7 -0.8235 -0.7146 1.8446 H 1 UNK 0.0238 20 H8 0.5688 -1.6033 1.2748 H 1 UNK 0.0238 21 H9 0.8107 -1.6066 -1.2882 H 1 UNK 0.0821 22 H10 1.9118 0.6663 -4.1230 H 1 UNK 0.1517 23 H11 1.9578 3.4186 -5.2375 H 1 UNK 0.0427 24 H12 1.7583 1.9959 -6.2320 H 1 UNK 0.0427 25 H13 3.2819 2.2950 -5.4306 H 1 UNK 0.0427 @BOND 1 11 9 1 2 9 8 am 3 10 8 2 4 8 7 1 5 6 7 1 6 6 5 2 7 5 2 1 8 1 2 1 9 2 3 1 10 2 4 1 11 1 12 1 12 1 13 1 13 1 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 9 22 1 22 11 23 1 23 11 24 1 24 11 25 1 @MOLECULE FDBF05525 28 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3450 0.6700 -0.4360 C.3 1 UNK -0.0548 2 C1 -0.0390 -0.0090 -0.0180 C.3 1 UNK 0.0035 3 C2 0.8850 1.0200 0.6350 C.3 1 UNK -0.0548 4 C3 -0.3440 -1.1280 0.9820 C.3 1 UNK -0.0548 5 C4 0.6360 -0.5910 -1.2320 C.2 1 UNK 0.0606 6 N 0.9930 0.1740 -2.1940 N.2 1 UNK -0.0819 7 O 0.6960 1.5570 -2.1460 O.3 1 UNK -0.2992 8 C5 1.1270 2.2500 -3.2220 C.2 1 UNK 0.4257 9 N1 1.7520 1.6360 -4.1810 N.am 1 UNK -0.2824 10 O1 0.9080 3.5800 -3.3010 O.2 1 UNK -0.2241 11 C6 2.2190 2.3870 -5.3490 C.3 1 UNK 0.0033 12 C7 0.8920 -2.0740 -1.3150 C.3 1 UNK -0.0226 13 H -1.1327 1.4520 -1.1348 H 1 UNK 0.0238 14 H1 -1.8243 1.0831 0.4269 H 1 UNK 0.0238 15 H2 -1.9913 -0.0503 -0.8924 H 1 UNK 0.0238 16 H3 1.0982 1.8019 -0.0636 H 1 UNK 0.0238 17 H4 1.7978 0.5446 0.9278 H 1 UNK 0.0238 18 H5 0.4054 1.4333 1.4976 H 1 UNK 0.0238 19 H6 -0.9905 -1.8480 0.5253 H 1 UNK 0.0238 20 H7 -0.8235 -0.7146 1.8446 H 1 UNK 0.0238 21 H8 0.5688 -1.6033 1.2748 H 1 UNK 0.0238 22 H9 1.9118 0.6663 -4.1230 H 1 UNK 0.1517 23 H10 1.9578 3.4186 -5.2375 H 1 UNK 0.0427 24 H11 1.7583 1.9959 -6.2320 H 1 UNK 0.0427 25 H12 3.2819 2.2950 -5.4306 H 1 UNK 0.0427 26 H13 1.3758 -2.3011 -2.2420 H 1 UNK 0.0290 27 H14 -0.0381 -2.6001 -1.2598 H 1 UNK 0.0290 28 H15 1.5200 -2.3736 -0.5021 H 1 UNK 0.0290 @BOND 1 11 9 1 2 9 8 am 3 10 8 2 4 8 7 1 5 6 7 1 6 6 5 2 7 12 5 1 8 5 2 1 9 1 2 1 10 2 3 1 11 2 4 1 12 1 13 1 13 1 14 1 14 1 15 1 15 3 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 4 21 1 21 9 22 1 22 11 23 1 23 11 24 1 24 11 25 1 25 12 26 1 26 12 27 1 27 12 28 1 @MOLECULE FDBF05526 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3450 0.6700 -0.4360 C.3 1 UNK -0.0549 2 C1 -0.0390 -0.0090 -0.0180 C.3 1 UNK 0.0007 3 C2 0.8850 1.0200 0.6350 C.3 1 UNK -0.0549 4 C3 -0.3440 -1.1280 0.9820 C.3 1 UNK -0.0549 5 C4 0.6360 -0.5910 -1.2320 C.2 1 UNK 0.0252 6 N 0.9930 0.1740 -2.1940 N.2 1 UNK -0.3069 7 C5 0.8920 -2.0740 -1.3150 C.3 1 UNK 0.0317 8 S 1.7120 -2.4600 -2.8860 S.3 1 UNK -0.1582 9 C6 1.9320 -4.2590 -2.8000 C.3 1 UNK -0.0178 10 H -1.1327 1.4520 -1.1348 H 1 UNK 0.0238 11 H1 -1.8243 1.0831 0.4269 H 1 UNK 0.0238 12 H2 -1.9913 -0.0503 -0.8924 H 1 UNK 0.0238 13 H3 1.0982 1.8019 -0.0636 H 1 UNK 0.0238 14 H4 1.7978 0.5446 0.9278 H 1 UNK 0.0238 15 H5 0.4054 1.4333 1.4976 H 1 UNK 0.0238 16 H6 -0.9905 -1.8480 0.5253 H 1 UNK 0.0238 17 H7 -0.8235 -0.7146 1.8446 H 1 UNK 0.0238 18 H8 0.5688 -1.6033 1.2748 H 1 UNK 0.0238 19 H9 1.4343 -0.2064 -2.9876 H 1 UNK 0.1860 20 H10 1.5200 -2.3734 -0.5021 H 1 UNK 0.0437 21 H11 -0.0383 -2.5998 -1.2600 H 1 UNK 0.0437 22 H12 2.4151 -4.6022 -3.6909 H 1 UNK 0.0341 23 H13 0.9763 -4.7312 -2.7080 H 1 UNK 0.0341 24 H14 2.5344 -4.5045 -1.9504 H 1 UNK 0.0341 @BOND 1 8 9 1 2 8 7 1 3 6 5 2 4 7 5 1 5 5 2 1 6 1 2 1 7 2 3 1 8 2 4 1 9 1 10 1 10 1 11 1 11 1 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 6 19 1 19 7 20 1 20 7 21 1 21 9 22 1 22 9 23 1 23 9 24 1 @MOLECULE FDBF05527 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4230 -2.4320 -5.8220 C.3 1 UNK -0.0262 2 O -0.3360 -0.9140 -3.6430 O.2 1 UNK -0.4095 3 N -0.0880 -0.2570 -4.8720 N.2 1 UNK -0.1003 4 C1 0.1880 -0.9470 -5.9310 C.2 1 UNK 0.0407 5 H 0.6364 -2.8314 -6.7914 H 1 UNK 0.0288 6 H1 -0.4524 -2.9036 -5.4267 H 1 UNK 0.0288 7 H2 1.2518 -2.6151 -5.1705 H 1 UNK 0.0288 8 H3 -0.5358 -0.4138 -2.8763 H 1 UNK 0.3278 9 H4 0.2472 -0.4810 -6.8499 H 1 UNK 0.0812 @BOND 1 4 1 1 2 4 3 2 3 3 2 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 4 9 1 @MOLECULE FDBF05528 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2720 -0.2810 -7.2450 C.ar 1 UNK -0.0010 2 C1 0.0540 1.0940 -7.3490 C.ar 1 UNK -0.0163 3 C2 0.1390 1.7120 -8.5810 C.ar 1 UNK 0.1422 4 C3 0.4300 0.9670 -9.7140 C.ar 1 UNK 0.0761 5 C4 0.6410 -0.3980 -9.6160 C.ar 1 UNK -0.0400 6 C5 0.5640 -1.0250 -8.3900 C.ar 1 UNK -0.0515 7 Cl 0.5290 1.7490 -11.2610 Cl 1 UNK -0.0806 8 F -0.0660 3.0440 -8.6840 F 1 UNK -0.2039 9 O -0.3360 -0.9140 -3.6430 O.2 1 UNK -0.4092 10 N -0.0880 -0.2570 -4.8720 N.2 1 UNK -0.0950 11 C6 0.1880 -0.9470 -5.9310 C.2 1 UNK 0.0735 12 H -0.1701 1.6473 -6.5072 H 1 UNK 0.0653 13 H1 0.8564 -0.9476 -10.4625 H 1 UNK 0.0633 14 H2 0.7219 -2.0424 -8.3190 H 1 UNK 0.0624 15 H3 -0.5358 -0.4138 -2.8763 H 1 UNK 0.3278 16 H4 0.3495 -1.9636 -5.8567 H 1 UNK 0.0869 @BOND 1 7 4 1 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 8 3 1 6 3 2 ar 7 6 1 ar 8 2 1 ar 9 1 11 1 10 11 10 2 11 10 9 1 12 2 12 1 13 5 13 1 14 6 14 1 15 9 15 1 16 11 16 1 @MOLECULE FDBF05529 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2720 -0.2810 -7.2450 C.ar 1 UNK 0.0019 2 C1 0.0540 1.0940 -7.3490 C.ar 1 UNK -0.0160 3 C2 0.1390 1.7120 -8.5810 C.ar 1 UNK 0.1422 4 C3 0.4300 0.9670 -9.7140 C.ar 1 UNK 0.0761 5 C4 0.6410 -0.3980 -9.6160 C.ar 1 UNK -0.0400 6 C5 0.5640 -1.0250 -8.3900 C.ar 1 UNK -0.0512 7 Cl 0.5290 1.7490 -11.2610 Cl 1 UNK -0.0806 8 F -0.0660 3.0440 -8.6840 F 1 UNK -0.2039 9 C6 0.4230 -2.4320 -5.8220 C.3 1 UNK -0.0186 10 O -0.3360 -0.9140 -3.6430 O.2 1 UNK -0.4090 11 N -0.0880 -0.2570 -4.8720 N.2 1 UNK -0.0918 12 C7 0.1880 -0.9470 -5.9310 C.2 1 UNK 0.0840 13 H -0.1701 1.6473 -6.5072 H 1 UNK 0.0653 14 H1 0.8564 -0.9476 -10.4625 H 1 UNK 0.0633 15 H2 0.7219 -2.0424 -8.3190 H 1 UNK 0.0624 16 H3 0.6364 -2.8314 -6.7914 H 1 UNK 0.0294 17 H4 -0.4524 -2.9036 -5.4267 H 1 UNK 0.0294 18 H5 1.2518 -2.6151 -5.1705 H 1 UNK 0.0294 19 H6 -0.5358 -0.4138 -2.8763 H 1 UNK 0.3278 @BOND 1 7 4 1 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 8 3 1 6 3 2 ar 7 6 1 ar 8 2 1 ar 9 1 12 1 10 12 9 1 11 12 11 2 12 11 10 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 19 10 19 1 @MOLECULE FDBF05530 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.1050 -2.8170 -4.1860 S.3 1 UNK -0.1584 2 C 1.3160 -4.6180 -4.2460 C.3 1 UNK -0.0178 3 C1 0.4230 -2.4320 -5.8220 C.3 1 UNK 0.0319 4 O -0.3360 -0.9140 -3.6430 O.2 1 UNK -0.4094 5 N -0.0880 -0.2570 -4.8720 N.2 1 UNK -0.0992 6 C2 0.1880 -0.9470 -5.9310 C.2 1 UNK 0.0536 7 H 1.7197 -4.9610 -3.3163 H 1 UNK 0.0341 8 H1 1.9854 -4.8724 -5.0410 H 1 UNK 0.0341 9 H2 0.3673 -5.0828 -4.4160 H 1 UNK 0.0341 10 H3 1.1143 -2.7403 -6.5783 H 1 UNK 0.0435 11 H4 -0.5037 -2.9506 -5.9534 H 1 UNK 0.0435 12 H5 -0.5358 -0.4138 -2.8763 H 1 UNK 0.3278 13 H6 0.2472 -0.4810 -6.8499 H 1 UNK 0.0824 @BOND 1 6 3 1 2 6 5 2 3 3 1 1 4 5 4 1 5 2 1 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 6 13 1 @MOLECULE FDBF05531 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.3360 -0.9140 -3.6430 O.2 1 UNK -0.3895 2 N -0.0880 -0.2570 -4.8720 N.2 1 UNK -0.1006 3 C 0.1880 -0.9470 -5.9310 C.2 1 UNK 0.0301 4 C1 -0.4980 -0.0290 -2.5330 C.3 1 UNK 0.1431 5 C2 -0.6790 1.2720 0.0390 C.3 1 UNK -0.0393 6 C3 -1.0000 -0.1950 -0.0880 C.ar 1 UNK -0.0440 7 C4 -1.3780 -0.9270 1.0350 C.ar 1 UNK -0.0585 8 C5 -1.6780 -2.2820 0.9090 C.ar 1 UNK -0.0615 9 C6 -1.5880 -2.8940 -0.3240 C.ar 1 UNK -0.0614 10 C7 -1.2060 -2.1640 -1.4360 C.ar 1 UNK -0.0550 11 C8 -0.9130 -0.8180 -1.3170 C.ar 1 UNK -0.0049 12 H 0.3687 -0.4674 -6.8268 H 1 UNK 0.0777 13 H1 0.2274 -1.9770 -5.8800 H 1 UNK 0.0777 14 H2 -1.2511 0.6959 -2.7618 H 1 UNK 0.0775 15 H3 0.4284 0.4689 -2.3358 H 1 UNK 0.0775 16 H4 -0.4111 1.6628 -0.9204 H 1 UNK 0.0278 17 H5 0.1383 1.4008 0.7175 H 1 UNK 0.0278 18 H6 -1.5363 1.7939 0.4100 H 1 UNK 0.0278 19 H7 -1.4357 -0.4675 1.9572 H 1 UNK 0.0620 20 H8 -1.9670 -2.8266 1.7366 H 1 UNK 0.0618 21 H9 -1.8060 -3.8984 -0.4174 H 1 UNK 0.0618 22 H10 -1.1397 -2.6256 -2.3566 H 1 UNK 0.0621 @BOND 1 3 2 2 2 2 1 1 3 1 4 1 4 4 11 1 5 10 11 ar 6 10 9 ar 7 11 6 ar 8 9 8 ar 9 6 5 1 10 6 7 ar 11 8 7 ar 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 5 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF05532 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4230 -2.4320 -5.8220 C.3 1 UNK -0.0262 2 O -0.3360 -0.9140 -3.6430 O.2 1 UNK -0.3973 3 N -0.0880 -0.2570 -4.8720 N.2 1 UNK -0.0981 4 C1 0.1880 -0.9470 -5.9310 C.2 1 UNK 0.0409 5 C2 -0.4980 -0.0290 -2.5330 C.3 1 UNK 0.1072 6 H 0.6364 -2.8314 -6.7914 H 1 UNK 0.0288 7 H1 -0.4524 -2.9036 -5.4267 H 1 UNK 0.0288 8 H2 1.2518 -2.6151 -5.1705 H 1 UNK 0.0288 9 H3 0.2472 -0.4810 -6.8499 H 1 UNK 0.0812 10 H4 -0.6810 -0.5990 -1.6461 H 1 UNK 0.0687 11 H5 -1.3264 0.6234 -2.7149 H 1 UNK 0.0687 12 H6 0.3920 0.5513 -2.4067 H 1 UNK 0.0687 @BOND 1 4 1 1 2 4 3 2 3 3 2 1 4 2 5 1 5 1 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 @MOLECULE FDBF05533 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.1050 -2.8170 -4.1860 S.3 1 UNK -0.1584 2 C 1.3160 -4.6180 -4.2460 C.3 1 UNK -0.0178 3 C1 0.4230 -2.4320 -5.8220 C.3 1 UNK 0.0319 4 O -0.3360 -0.9140 -3.6430 O.2 1 UNK -0.3973 5 N -0.0880 -0.2570 -4.8720 N.2 1 UNK -0.0970 6 C2 0.1880 -0.9470 -5.9310 C.2 1 UNK 0.0537 7 C3 -0.4980 -0.0290 -2.5330 C.3 1 UNK 0.1072 8 H 1.7197 -4.9610 -3.3163 H 1 UNK 0.0341 9 H1 1.9854 -4.8724 -5.0410 H 1 UNK 0.0341 10 H2 0.3673 -5.0828 -4.4160 H 1 UNK 0.0341 11 H3 1.1143 -2.7403 -6.5783 H 1 UNK 0.0435 12 H4 -0.5037 -2.9506 -5.9534 H 1 UNK 0.0435 13 H5 0.2472 -0.4810 -6.8499 H 1 UNK 0.0824 14 H6 -0.6810 -0.5990 -1.6461 H 1 UNK 0.0687 15 H7 -1.3264 0.6234 -2.7149 H 1 UNK 0.0687 16 H8 0.3920 0.5513 -2.4067 H 1 UNK 0.0687 @BOND 1 6 3 1 2 6 5 2 3 3 1 1 4 5 4 1 5 2 1 1 6 4 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 6 13 1 13 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF05534 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4230 -2.4320 -5.8220 C.3 1 UNK -0.0262 2 O -0.3360 -0.9140 -3.6430 O.2 1 UNK -0.3893 3 N -0.0880 -0.2570 -4.8720 N.2 1 UNK -0.0974 4 C1 0.1880 -0.9470 -5.9310 C.2 1 UNK 0.0409 5 C2 -0.4980 -0.0290 -2.5330 C.3 1 UNK 0.1431 6 C3 -0.6790 1.2720 0.0390 C.3 1 UNK -0.0393 7 C4 -1.0000 -0.1950 -0.0880 C.ar 1 UNK -0.0440 8 C5 -1.3780 -0.9270 1.0350 C.ar 1 UNK -0.0585 9 C6 -1.6780 -2.2820 0.9090 C.ar 1 UNK -0.0615 10 C7 -1.5880 -2.8940 -0.3240 C.ar 1 UNK -0.0614 11 C8 -1.2060 -2.1640 -1.4360 C.ar 1 UNK -0.0550 12 C9 -0.9130 -0.8180 -1.3170 C.ar 1 UNK -0.0049 13 H 0.6364 -2.8314 -6.7914 H 1 UNK 0.0288 14 H1 -0.4524 -2.9036 -5.4267 H 1 UNK 0.0288 15 H2 1.2518 -2.6151 -5.1705 H 1 UNK 0.0288 16 H3 0.2472 -0.4810 -6.8499 H 1 UNK 0.0812 17 H4 -1.2511 0.6959 -2.7618 H 1 UNK 0.0775 18 H5 0.4284 0.4689 -2.3358 H 1 UNK 0.0775 19 H6 -0.4111 1.6628 -0.9204 H 1 UNK 0.0278 20 H7 0.1383 1.4008 0.7175 H 1 UNK 0.0278 21 H8 -1.5363 1.7939 0.4100 H 1 UNK 0.0278 22 H9 -1.4357 -0.4675 1.9572 H 1 UNK 0.0620 23 H10 -1.9670 -2.8266 1.7366 H 1 UNK 0.0618 24 H11 -1.8060 -3.8984 -0.4174 H 1 UNK 0.0618 25 H12 -1.1397 -2.6256 -2.3566 H 1 UNK 0.0621 @BOND 1 4 1 1 2 4 3 2 3 3 2 1 4 2 5 1 5 5 12 1 6 11 12 ar 7 11 10 ar 8 12 7 ar 9 10 9 ar 10 7 6 1 11 7 8 ar 12 9 8 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 6 19 1 20 6 20 1 21 6 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 11 25 1 @MOLECULE FDBF05535 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2720 -0.2810 -7.2450 C.ar 1 UNK -0.0590 2 C1 0.0540 1.0940 -7.3490 C.ar 1 UNK -0.0250 3 C2 0.1390 1.7120 -8.5810 C.ar 1 UNK 0.1416 4 C3 0.4300 0.9670 -9.7140 C.ar 1 UNK 0.0761 5 C4 0.6410 -0.3980 -9.6160 C.ar 1 UNK -0.0406 6 C5 0.5640 -1.0250 -8.3900 C.ar 1 UNK -0.0602 7 Cl 0.5290 1.7490 -11.2610 Cl 1 UNK -0.0806 8 F -0.0660 3.0440 -8.6840 F 1 UNK -0.2040 9 H 0.2175 -0.7459 -6.3252 H 1 UNK 0.0618 10 H1 -0.1701 1.6473 -6.5072 H 1 UNK 0.0647 11 H2 0.8564 -0.9476 -10.4625 H 1 UNK 0.0633 12 H3 0.7219 -2.0424 -8.3190 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 4 7 1 8 5 6 ar 9 1 9 1 10 2 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF05536 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8660 -1.9570 -0.1210 C.3 1 UNK 0.0834 2 C1 3.0060 -0.4590 -0.2050 C.2 1 UNK 0.0671 3 O 2.0200 0.2390 -0.2310 O.co2 1 UNK -0.5474 4 O1 4.2250 0.1000 -0.2510 O.co2 1 UNK -0.5474 5 O2 1.4870 -2.2990 0.0320 O.3 1 UNK -0.3893 6 H 3.4189 -2.3202 0.7200 H 1 UNK 0.0619 7 H1 3.2463 -2.4014 -1.0170 H 1 UNK 0.0619 8 H2 1.1422 -1.8962 0.8442 H 1 UNK 0.2099 @BOND 1 4 2 ar 2 3 2 ar 3 2 1 1 4 1 5 1 5 1 6 1 6 1 7 1 7 5 8 1 @MOLECULE FDBF05537 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8660 -1.9570 -0.1210 C.3 1 UNK 0.0100 2 C1 3.0060 -0.4590 -0.2050 C.2 1 UNK 0.0439 3 O 2.0200 0.2390 -0.2310 O.co2 1 UNK -0.5497 4 O1 4.2250 0.1000 -0.2510 O.co2 1 UNK -0.5497 5 C2 3.6570 -2.4760 1.0820 C.3 1 UNK 0.0493 6 O2 4.9970 -1.9840 1.0190 O.3 1 UNK -0.3946 7 H 3.2464 -2.4017 -1.0168 H 1 UNK 0.0347 8 H1 1.8334 -2.2131 -0.0066 H 1 UNK 0.0347 9 H2 3.6687 -3.5458 1.0665 H 1 UNK 0.0561 10 H3 3.1948 -2.1375 1.9857 H 1 UNK 0.0561 11 H4 5.4159 -2.2909 0.1997 H 1 UNK 0.2094 @BOND 1 4 2 ar 2 3 2 ar 3 2 1 1 4 1 5 1 5 6 5 1 6 1 7 1 7 1 8 1 8 5 9 1 9 5 10 1 10 6 11 1 @MOLECULE FDBF05538 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6740 -4.0060 1.0590 C.3 1 UNK -0.0336 2 C1 4.3230 -4.5270 2.3430 C.3 1 UNK 0.0915 3 O 5.6620 -4.0370 2.4330 O.3 1 UNK -0.3863 4 C2 4.3400 -6.0340 2.3210 C.2 1 UNK 0.0699 5 O1 5.3920 -6.6260 2.2850 O.co2 1 UNK -0.5472 6 O2 3.1850 -6.7180 2.3410 O.co2 1 UNK -0.5472 7 H 2.6712 -4.3731 0.9919 H 1 UNK 0.0258 8 H1 4.2351 -4.3444 0.2131 H 1 UNK 0.0258 9 H2 3.6619 -2.9362 1.0742 H 1 UNK 0.0258 10 H3 3.7620 -4.1885 3.1890 H 1 UNK 0.0652 11 H4 6.1708 -4.3437 1.6662 H 1 UNK 0.2103 @BOND 1 1 2 1 2 5 4 ar 3 4 6 ar 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 @MOLECULE FDBF05539 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0230 -1.1200 -0.4150 C.3 1 UNK -0.0362 2 C1 -4.9150 -0.9670 -1.6480 C.3 1 UNK 0.0843 3 O -4.8880 0.3970 -2.1220 O.3 1 UNK -0.3716 4 C2 -6.0860 0.5470 -2.9170 C.3 1 UNK 0.0766 5 C3 -7.1800 -0.2120 -2.1330 C.3 1 UNK 0.1067 6 C4 -6.3920 -1.2300 -1.2790 C.3 1 UNK 0.1089 7 O1 -8.0640 -0.8870 -3.0300 O.3 1 UNK -0.3869 8 O2 -6.7630 -2.5670 -1.6210 O.3 1 UNK -0.3866 9 H -3.0046 -0.9350 -0.6863 H 1 UNK 0.0255 10 H1 -4.1145 -2.1140 -0.0297 H 1 UNK 0.0255 11 H2 -4.3258 -0.4180 0.3336 H 1 UNK 0.0255 12 H3 -4.5527 -1.6568 -2.3814 H 1 UNK 0.0620 13 H4 -6.3438 1.5805 -3.0183 H 1 UNK 0.0586 14 H5 -5.9622 0.1648 -3.9087 H 1 UNK 0.0586 15 H6 -7.7893 0.4387 -1.5411 H 1 UNK 0.0643 16 H7 -6.5813 -1.1219 -0.2314 H 1 UNK 0.0646 17 H8 -7.5548 -1.4923 -3.5914 H 1 UNK 0.2100 18 H9 -6.6082 -2.7135 -2.5673 H 1 UNK 0.2100 @BOND 1 7 5 1 2 4 5 1 3 4 3 1 4 5 6 1 5 3 2 1 6 2 6 1 7 2 1 1 8 8 6 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 FDBF05540 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8660 -1.9570 -0.1210 C.3 1 UNK 0.0126 2 C1 3.0060 -0.4590 -0.2050 C.2 1 UNK 0.0442 3 O 2.0200 0.2390 -0.2310 O.co2 1 UNK -0.5497 4 O1 4.2250 0.1000 -0.2510 O.co2 1 UNK -0.5497 5 C2 3.6740 -4.0060 1.0590 C.3 1 UNK -0.0386 6 C3 3.6570 -2.4760 1.0820 C.3 1 UNK 0.0575 7 O2 4.9970 -1.9840 1.0190 O.3 1 UNK -0.3917 8 H 3.2464 -2.4017 -1.0168 H 1 UNK 0.0350 9 H1 1.8334 -2.2131 -0.0066 H 1 UNK 0.0350 10 H2 2.6706 -4.3746 1.1062 H 1 UNK 0.0255 11 H3 4.2273 -4.3692 1.8997 H 1 UNK 0.0255 12 H4 4.1360 -4.3440 0.1550 H 1 UNK 0.0255 13 H5 3.1949 -2.1377 1.9858 H 1 UNK 0.0594 14 H6 5.4159 -2.2907 0.1996 H 1 UNK 0.2098 @BOND 1 4 2 ar 2 3 2 ar 3 2 1 1 4 1 6 1 5 7 6 1 6 5 6 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 7 14 1 @MOLECULE FDBF05541 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9150 -0.9670 -1.6480 C.3 1 UNK 0.0762 2 O -4.8880 0.3970 -2.1220 O.3 1 UNK -0.3745 3 C1 -6.0860 0.5470 -2.9170 C.3 1 UNK 0.0762 4 C2 -7.1800 -0.2120 -2.1330 C.3 1 UNK 0.1064 5 C3 -6.3920 -1.2300 -1.2790 C.3 1 UNK 0.1064 6 O1 -8.0640 -0.8870 -3.0300 O.3 1 UNK -0.3869 7 O2 -6.7630 -2.5670 -1.6210 O.3 1 UNK -0.3869 8 H -4.2866 -1.0797 -0.7894 H 1 UNK 0.0586 9 H1 -4.5544 -1.6562 -2.3828 H 1 UNK 0.0586 10 H2 -5.9506 0.1164 -3.8871 H 1 UNK 0.0586 11 H3 -6.3408 1.5746 -3.0722 H 1 UNK 0.0586 12 H4 -7.7893 0.4387 -1.5411 H 1 UNK 0.0643 13 H5 -6.5813 -1.1219 -0.2314 H 1 UNK 0.0643 14 H6 -7.5548 -1.4923 -3.5914 H 1 UNK 0.2100 15 H7 -6.6082 -2.7135 -2.5673 H 1 UNK 0.2100 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 7 5 7 1 8 1 8 1 9 1 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 FDBF05542 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4640 -0.2790 -0.0210 C.3 1 UNK 0.0502 2 O 0.4790 -0.4510 1.0380 O.3 1 UNK -0.3770 3 C1 0.8950 -1.8040 1.2350 C.3 1 UNK 0.0760 4 C2 -0.3180 -2.6630 1.5980 C.3 1 UNK 0.1043 5 C3 -1.3650 -2.5510 0.4850 C.3 1 UNK 0.0853 6 C4 -1.7330 -1.0770 0.2910 C.3 1 UNK -0.0008 7 O1 0.0850 -4.0270 1.7390 O.3 1 UNK -0.3870 8 O2 -2.5320 -3.2920 0.8470 O.3 1 UNK -0.3891 9 H -0.0385 -0.6298 -0.9380 H 1 UNK 0.0560 10 H1 -0.7091 0.7583 -0.1154 H 1 UNK 0.0560 11 H2 1.6113 -1.8449 2.0288 H 1 UNK 0.0586 12 H3 1.3384 -2.1754 0.3348 H 1 UNK 0.0586 13 H4 -0.7360 -2.3214 2.5218 H 1 UNK 0.0642 14 H5 -0.9662 -2.9468 -0.4256 H 1 UNK 0.0620 15 H6 -2.4231 -0.9842 -0.5214 H 1 UNK 0.0313 16 H7 -2.1856 -0.6986 1.1837 H 1 UNK 0.0313 17 H8 0.4646 -4.3401 0.9030 H 1 UNK 0.2100 18 H9 -2.8974 -2.9368 1.6724 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 7 1 7 5 6 1 8 5 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 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF05543 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3100 -2.6850 -7.5380 C.ar 1 UNK -0.0301 2 C1 3.9720 -3.8730 -7.2840 C.ar 1 UNK -0.0536 3 C2 5.2690 -4.0500 -7.7240 C.ar 1 UNK -0.0199 4 C3 5.9120 -3.0310 -8.4130 C.ar 1 UNK 0.1169 5 C4 5.2470 -1.8390 -8.6620 C.ar 1 UNK -0.0199 6 C5 3.9480 -1.6690 -8.2240 C.ar 1 UNK -0.0536 7 O 7.1890 -3.2010 -8.8430 O.3 1 UNK -0.5068 8 C6 0.7420 -1.6610 -5.0830 C.2 1 UNK 0.2002 9 O1 -0.3150 -1.8190 -5.6650 O.2 1 UNK -0.2795 10 N 1.9040 -1.9190 -5.7150 N.am 1 UNK -0.3138 11 C7 1.8930 -2.4970 -7.0610 C.3 1 UNK 0.0366 12 H 3.4961 -4.6276 -6.7652 H 1 UNK 0.0622 13 H1 5.7597 -4.9392 -7.5407 H 1 UNK 0.0654 14 H2 5.7226 -1.0798 -9.1742 H 1 UNK 0.0654 15 H3 3.4534 -0.7824 -8.4092 H 1 UNK 0.0622 16 H4 7.6223 -2.5126 -9.3081 H 1 UNK 0.2921 17 H5 0.7486 -1.3295 -4.1057 H 1 UNK 0.1251 18 H6 2.7602 -1.7190 -5.2721 H 1 UNK 0.1488 19 H7 1.3955 -3.4441 -7.0385 H 1 UNK 0.0511 20 H8 1.3764 -1.8387 -7.7278 H 1 UNK 0.0511 @BOND 1 7 4 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 11 1 9 11 10 1 10 10 8 am 11 9 8 2 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 19 11 19 1 20 11 20 1 @MOLECULE FDBF05544 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3030 -0.2770 -0.2220 C.3 1 UNK -0.0589 2 C1 -0.0710 -1.2880 -1.3470 C.3 1 UNK -0.0225 3 C2 1.2690 -1.2310 -2.0830 C.3 1 UNK 0.0081 4 C3 -0.0060 -0.7490 -2.7780 C.3 1 UNK -0.0173 5 C4 -0.7050 -2.6650 -1.1380 C.3 1 UNK -0.0589 6 C5 2.2600 -0.1830 -1.6430 C.2 1 UNK 0.0456 7 O 2.0010 0.9890 -1.7820 O.co2 1 UNK -0.5495 8 O1 3.4290 -0.5530 -1.0980 O.co2 1 UNK -0.5495 9 C6 -0.5790 -1.6290 -3.8900 C.3 1 UNK 0.0073 10 Br 0.3860 -3.3410 -3.9350 Br 1 UNK -0.0914 11 H 0.1793 0.6462 -0.4670 H 1 UNK 0.0235 12 H1 0.1027 -0.6600 0.6910 H 1 UNK 0.0235 13 H2 -1.3532 -0.1102 -0.1033 H 1 UNK 0.0235 14 H3 2.0359 -1.9401 -2.3153 H 1 UNK 0.0369 15 H4 -0.3093 0.1565 -3.2606 H 1 UNK 0.0320 16 H5 -0.4834 -3.2907 -1.9772 H 1 UNK 0.0235 17 H6 -1.7654 -2.5586 -1.0425 H 1 UNK 0.0235 18 H7 -0.3094 -3.1084 -0.2482 H 1 UNK 0.0235 19 H8 -1.6169 -1.8096 -3.7027 H 1 UNK 0.0385 20 H9 -0.4672 -1.1321 -4.8310 H 1 UNK 0.0385 @BOND 1 10 9 1 2 9 4 1 3 4 3 1 4 4 2 1 5 3 6 1 6 3 2 1 7 7 6 ar 8 6 8 ar 9 2 5 1 10 2 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 5 17 1 18 5 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF05545 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9240 1.1310 -1.6580 C.3 1 UNK -0.0589 2 C1 0.8160 0.0830 -0.5490 C.3 1 UNK -0.0225 3 C2 2.0990 -0.2950 0.1930 C.3 1 UNK 0.0081 4 C3 1.4690 -1.2780 -0.7960 C.3 1 UNK -0.0173 5 C4 -0.4850 0.1070 0.2560 C.3 1 UNK -0.0589 6 C5 3.3730 0.3920 -0.2250 C.2 1 UNK 0.0456 7 O 3.3750 1.5810 -0.4420 O.co2 1 UNK -0.5495 8 O1 4.5060 -0.3160 -0.3550 O.co2 1 UNK -0.5495 9 C6 2.1800 -1.4870 -2.1350 C.3 1 UNK 0.0073 10 Br 0.8680 -1.3970 -3.5960 Br 1 UNK -0.0914 11 H 1.8656 1.0280 -2.1556 H 1 UNK 0.0235 12 H1 0.8509 2.1098 -1.2321 H 1 UNK 0.0235 13 H2 0.1310 0.9883 -2.3621 H 1 UNK 0.0235 14 H3 2.3943 -0.3393 1.2205 H 1 UNK 0.0369 15 H4 1.1414 -2.2954 -0.7471 H 1 UNK 0.0320 16 H5 -1.2956 0.3854 -0.3845 H 1 UNK 0.0235 17 H6 -0.3990 0.8172 1.0517 H 1 UNK 0.0235 18 H7 -0.6701 -0.8648 0.6637 H 1 UNK 0.0235 19 H8 2.9171 -0.7233 -2.2703 H 1 UNK 0.0385 20 H9 2.6543 -2.4461 -2.1407 H 1 UNK 0.0385 @BOND 1 10 9 1 2 9 4 1 3 1 2 1 4 4 2 1 5 4 3 1 6 2 3 1 7 2 5 1 8 7 6 ar 9 8 6 ar 10 6 3 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 5 17 1 18 5 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF05546 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8600 -2.8580 -2.1430 C.3 1 UNK 0.1245 2 Br 1.4900 -4.2670 -2.2110 Br 1 UNK -0.0634 3 Br1 4.0270 -3.0020 -3.7180 Br 1 UNK -0.0634 4 Br2 3.9340 -3.0660 -0.5090 Br 1 UNK -0.0634 5 H 2.3854 -1.8990 -2.1377 H 1 UNK 0.0657 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF05547 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7120 -0.6630 -0.0180 C.ar 1 UNK -0.0547 2 C1 4.0380 -1.6330 0.8970 C.ar 1 UNK -0.0243 3 S 5.6230 -2.2900 0.5140 S.2 1 UNK -0.1051 4 C2 5.7810 -1.2140 -0.8670 C.ar 1 UNK -0.0243 5 C3 4.6840 -0.4430 -0.9810 C.ar 1 UNK -0.0547 6 H 2.8210 -0.1430 0.0089 H 1 UNK 0.0623 7 H1 3.4446 -1.9304 1.6872 H 1 UNK 0.0693 8 H2 6.5965 -1.1787 -1.4985 H 1 UNK 0.0693 9 H3 4.5748 0.2593 -1.7293 H 1 UNK 0.0623 @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 4 8 1 9 5 9 1 @MOLECULE FDBF05548 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.0370 -3.8710 -0.0590 C.3 1 UNK 0.0781 2 C1 -7.9070 -2.3470 -0.0810 C.3 1 UNK -0.0485 3 C2 -8.7920 -4.3360 -1.3060 C.3 1 UNK -0.0485 4 C3 -8.8060 -4.3000 1.1920 C.3 1 UNK -0.0485 5 C4 -4.5030 -4.6610 -0.0300 C.2 1 UNK 0.4239 6 N -5.0200 -5.9230 -0.0200 N.am 1 UNK 0.1658 7 N1 -6.4160 -5.7730 -0.0240 N.2 1 UNK 0.2361 8 C5 -6.6640 -4.4920 -0.0430 C.2 1 UNK 0.4241 9 N2 -5.5130 -3.8180 -0.0470 N.2 1 UNK 0.0298 10 C6 -4.3300 -7.0810 -0.0030 C.2 1 UNK 0.5358 11 O -3.1190 -7.0680 -0.0970 O.2 1 UNK -0.1937 12 N3 -4.9840 -8.2530 0.1190 N.am 1 UNK -0.2451 13 C7 -4.2490 -9.5160 0.0140 C.3 1 UNK 0.0087 14 C8 -6.4290 -8.2650 0.3580 C.3 1 UNK 0.0087 15 H -7.3691 -2.0475 -0.9561 H 1 UNK 0.0240 16 H1 -7.3791 -2.0214 0.7909 H 1 UNK 0.0240 17 H2 -8.8818 -1.9060 -0.0932 H 1 UNK 0.0240 18 H3 -8.2543 -4.0360 -2.1811 H 1 UNK 0.0240 19 H4 -9.7669 -3.8951 -1.3178 H 1 UNK 0.0240 20 H5 -8.8828 -5.4020 -1.2911 H 1 UNK 0.0240 21 H6 -9.7808 -3.8589 1.1802 H 1 UNK 0.0240 22 H7 -8.2780 -3.9752 2.0641 H 1 UNK 0.0240 23 H8 -8.8971 -5.3660 1.2066 H 1 UNK 0.0240 24 H9 -3.5014 -4.4124 -0.0251 H 1 UNK 0.1986 25 H10 -3.2130 -9.3124 -0.1599 H 1 UNK 0.0430 26 H11 -4.6410 -10.0903 -0.7993 H 1 UNK 0.0430 27 H12 -4.3561 -10.0678 0.9245 H 1 UNK 0.0430 28 H13 -6.7911 -7.2592 0.4047 H 1 UNK 0.0430 29 H14 -6.6333 -8.7610 1.2838 H 1 UNK 0.0430 30 H15 -6.9182 -8.7835 -0.4399 H 1 UNK 0.0430 @BOND 1 3 1 1 2 11 10 2 3 2 1 1 4 1 8 1 5 1 4 1 6 9 8 1 7 9 5 2 8 8 7 2 9 5 6 1 10 7 6 1 11 6 10 am 12 10 12 am 13 13 12 1 14 12 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 4 21 1 22 4 22 1 23 4 23 1 24 5 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 FDBF05549 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.5030 -4.6610 -0.0300 C.2 1 UNK 0.2983 2 N -5.0200 -5.9230 -0.0200 N.am 1 UNK 0.0456 3 N1 -6.4160 -5.7730 -0.0240 N.2 1 UNK 0.0186 4 C1 -6.6640 -4.4920 -0.0430 C.2 1 UNK 0.1882 5 N2 -5.5130 -3.8180 -0.0470 N.2 1 UNK -0.1741 6 C2 -4.3300 -7.0810 -0.0030 C.2 1 UNK 0.5145 7 O -3.1190 -7.0680 -0.0970 O.2 1 UNK -0.1954 8 N3 -4.9840 -8.2530 0.1190 N.am 1 UNK -0.2466 9 C3 -4.2490 -9.5160 0.0140 C.3 1 UNK 0.0087 10 C4 -6.4290 -8.2650 0.3580 C.3 1 UNK 0.0087 11 H -3.5014 -4.4124 -0.0251 H 1 UNK 0.1643 12 H1 -7.6042 -4.0667 -0.0533 H 1 UNK 0.1110 13 H2 -3.2130 -9.3124 -0.1599 H 1 UNK 0.0430 14 H3 -4.6410 -10.0903 -0.7993 H 1 UNK 0.0430 15 H4 -4.3561 -10.0678 0.9245 H 1 UNK 0.0430 16 H5 -6.7911 -7.2592 0.4047 H 1 UNK 0.0430 17 H6 -6.6333 -8.7610 1.2838 H 1 UNK 0.0430 18 H7 -6.9182 -8.7835 -0.4399 H 1 UNK 0.0430 @BOND 1 1 2 1 2 1 5 2 3 2 3 1 4 2 6 am 5 3 4 2 6 4 5 1 7 6 7 2 8 6 8 am 9 8 9 1 10 8 10 1 11 1 11 1 12 4 12 1 13 9 13 1 14 9 14 1 15 9 15 1 16 10 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF05550 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3510 -2.0570 3.9060 C.2 1 UNK 0.4101 2 N -0.4370 -3.0050 4.3520 N.am 1 UNK 0.0939 3 N1 -1.3270 -2.4020 5.2560 N.2 1 UNK -0.0928 4 C1 -1.0090 -1.0930 5.2860 C.2 1 UNK 0.2828 5 N2 -0.0020 -0.9000 4.4730 N.am 1 UNK -0.1005 6 O 1.3580 -2.2230 3.0100 O.2 1 UNK -0.2426 7 H -2.0414 -2.8474 5.7664 H 1 UNK 0.4880 8 H1 -1.4781 -0.3685 5.8518 H 1 UNK 0.1612 @BOND 1 6 1 2 2 1 2 1 3 1 5 1 4 2 3 2 5 5 4 2 6 3 4 1 7 3 7 1 8 4 8 1 @MOLECULE FDBF05554 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0130 1.3660 -0.2890 C.ar 1 UNK -0.0435 2 C1 0.0040 -0.0100 -0.1980 C.ar 1 UNK 0.0814 3 C2 1.2280 -0.6750 -0.1120 C.ar 1 UNK 0.4523 4 N 2.3710 0.0170 -0.1180 N.ar 1 UNK -0.0723 5 C3 2.3660 1.3510 -0.2060 C.ar 1 UNK 0.1866 6 C4 1.2010 2.0500 -0.2920 C.ar 1 UNK 0.0031 7 C5 3.5690 -0.6240 -0.0350 C.2 1 UNK 0.4135 8 C6 3.6140 -2.0040 0.0570 C.3 1 UNK 0.1987 9 C7 2.3940 -2.7300 0.0630 C.2 1 UNK 0.4016 10 N1 1.2320 -2.0530 -0.0210 N.am 1 UNK -0.0810 11 O 2.3970 -3.9460 0.1430 O.2 1 UNK -0.2184 12 O1 4.7180 0.0890 -0.0440 O.2 1 UNK -0.2172 13 C8 -0.0380 -2.7840 -0.0150 C.3 1 UNK 0.1434 14 H -0.9064 1.8785 -0.3535 H 1 UNK 0.0624 15 H1 -0.8798 -0.5428 -0.1935 H 1 UNK 0.0751 16 H2 3.2632 1.8610 -0.2088 H 1 UNK 0.1384 17 H3 1.2168 3.0797 -0.3590 H 1 UNK 0.0677 18 H4 4.1258 -2.2419 0.9661 H 1 UNK 0.0556 19 H5 4.0911 -2.3080 -0.8512 H 1 UNK 0.0556 20 H6 -0.8492 -2.0902 -0.0884 H 1 UNK 0.0989 21 H7 -0.1253 -3.3399 0.8951 H 1 UNK 0.0989 22 H8 -0.0668 -3.4557 -0.8474 H 1 UNK 0.0989 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 2 3 ar 6 4 3 ar 7 4 7 am 8 3 10 1 9 12 7 2 10 7 8 1 11 10 13 1 12 10 9 am 13 8 9 1 14 9 11 2 15 1 14 1 16 2 15 1 17 5 16 1 18 6 17 1 19 8 18 1 20 8 19 1 21 13 20 1 22 13 21 1 23 13 22 1 @MOLECULE FDBF05555 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0380 -2.7840 -0.0150 C.3 1 UNK -0.0368 2 C1 -0.4250 -3.1280 -1.4300 C.ar 1 UNK -0.0142 3 C2 -0.0150 -4.3190 -2.0080 C.ar 1 UNK 0.0336 4 N -0.3790 -4.5910 -3.2510 N.ar 1 UNK -0.2434 5 C3 -1.1120 -3.7400 -3.9410 C.ar 1 UNK 0.1159 6 N1 -1.5160 -2.5960 -3.4260 N.ar 1 UNK -0.2434 7 C4 -1.1950 -2.2600 -2.1870 C.ar 1 UNK 0.0336 8 H -0.4482 -1.8306 0.2452 H 1 UNK 0.0278 9 H1 1.0284 -2.7471 0.0642 H 1 UNK 0.0278 10 H2 -0.4194 -3.5300 0.6505 H 1 UNK 0.0278 11 H3 0.5666 -4.9852 -1.4760 H 1 UNK 0.0833 12 H4 -1.3766 -3.9758 -4.9102 H 1 UNK 0.1047 13 H5 -1.5142 -1.3627 -1.7896 H 1 UNK 0.0833 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 4 3 ar 5 7 2 ar 6 3 2 ar 7 2 1 1 8 1 8 1 9 1 9 1 10 1 10 1 11 3 11 1 12 5 12 1 13 7 13 1 @MOLECULE FDBF05556 29 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0130 1.3660 -0.2890 C.ar 1 UNK -0.0435 2 C1 0.0040 -0.0100 -0.1980 C.ar 1 UNK 0.0813 3 C2 1.2280 -0.6750 -0.1120 C.ar 1 UNK 0.4510 4 N 2.3710 0.0170 -0.1180 N.ar 1 UNK -0.0718 5 C3 2.3660 1.3510 -0.2060 C.ar 1 UNK 0.1866 6 C4 1.2010 2.0500 -0.2920 C.ar 1 UNK 0.0031 7 C5 3.5690 -0.6240 -0.0350 C.2 1 UNK 0.4211 8 C6 3.6140 -2.0040 0.0570 C.3 1 UNK 0.2342 9 C7 2.3940 -2.7300 0.0630 C.2 1 UNK 0.4078 10 N1 1.2320 -2.0530 -0.0210 N.am 1 UNK -0.0906 11 O 2.3970 -3.9460 0.1430 O.2 1 UNK -0.2177 12 O1 4.7180 0.0890 -0.0440 O.2 1 UNK -0.2164 13 C8 4.9120 -2.7120 0.1460 C.ar 1 UNK -0.0170 14 C9 5.2440 -3.4210 1.3000 C.ar 1 UNK -0.0570 15 C10 6.4520 -4.0830 1.3760 C.ar 1 UNK -0.0615 16 C11 7.3380 -4.0340 0.3150 C.ar 1 UNK -0.0617 17 C12 7.0170 -3.3270 -0.8300 C.ar 1 UNK -0.0615 18 C13 5.8090 -2.6670 -0.9200 C.ar 1 UNK -0.0570 19 H -0.9064 1.8785 -0.3535 H 1 UNK 0.0624 20 H1 -0.8798 -0.5428 -0.1935 H 1 UNK 0.0751 21 H2 3.2632 1.8610 -0.2088 H 1 UNK 0.1384 22 H3 1.2168 3.0797 -0.3590 H 1 UNK 0.0677 23 H4 4.5609 -2.4844 0.1892 H 1 UNK 0.0643 24 H5 0.3790 -2.5446 -0.0175 H 1 UNK 0.4533 25 H6 4.5874 -3.4504 2.0956 H 1 UNK 0.0621 26 H7 6.6950 -4.6156 2.2259 H 1 UNK 0.0618 27 H8 8.2425 -4.5270 0.3778 H 1 UNK 0.0618 28 H9 7.6824 -3.2933 -1.6181 H 1 UNK 0.0618 29 H10 5.5698 -2.1409 -1.7750 H 1 UNK 0.0621 @BOND 1 18 17 ar 2 18 13 ar 3 17 16 ar 4 6 1 ar 5 6 5 ar 6 1 2 ar 7 5 4 ar 8 2 3 ar 9 4 3 ar 10 4 7 am 11 3 10 1 12 12 7 2 13 7 8 1 14 10 9 am 15 8 9 1 16 8 13 1 17 9 11 2 18 13 14 ar 19 16 15 ar 20 14 15 ar 21 1 19 1 22 2 20 1 23 5 21 1 24 6 22 1 25 8 23 1 26 10 24 1 27 14 25 1 28 15 26 1 29 16 27 1 30 17 28 1 31 18 29 1 @MOLECULE FDBF05557 32 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0130 1.3660 -0.2890 C.ar 1 UNK -0.0435 2 C1 0.0040 -0.0100 -0.1980 C.ar 1 UNK 0.0814 3 C2 1.2280 -0.6750 -0.1120 C.ar 1 UNK 0.4524 4 N 2.3710 0.0170 -0.1180 N.ar 1 UNK -0.0718 5 C3 2.3660 1.3510 -0.2060 C.ar 1 UNK 0.1866 6 C4 1.2010 2.0500 -0.2920 C.ar 1 UNK 0.0031 7 C5 3.5690 -0.6240 -0.0350 C.2 1 UNK 0.4211 8 C6 3.6140 -2.0040 0.0570 C.3 1 UNK 0.2343 9 C7 2.3940 -2.7300 0.0630 C.2 1 UNK 0.4092 10 N1 1.2320 -2.0530 -0.0210 N.am 1 UNK -0.0805 11 O 2.3970 -3.9460 0.1430 O.2 1 UNK -0.2177 12 O1 4.7180 0.0890 -0.0440 O.2 1 UNK -0.2164 13 C8 -0.0380 -2.7840 -0.0150 C.3 1 UNK 0.1434 14 C9 4.9120 -2.7120 0.1460 C.ar 1 UNK -0.0170 15 C10 5.2440 -3.4210 1.3000 C.ar 1 UNK -0.0570 16 C11 6.4520 -4.0830 1.3760 C.ar 1 UNK -0.0615 17 C12 7.3380 -4.0340 0.3150 C.ar 1 UNK -0.0617 18 C13 7.0170 -3.3270 -0.8300 C.ar 1 UNK -0.0615 19 C14 5.8090 -2.6670 -0.9200 C.ar 1 UNK -0.0570 20 H -0.9064 1.8785 -0.3535 H 1 UNK 0.0624 21 H1 -0.8798 -0.5428 -0.1935 H 1 UNK 0.0751 22 H2 3.2632 1.8610 -0.2088 H 1 UNK 0.1384 23 H3 1.2168 3.0797 -0.3590 H 1 UNK 0.0677 24 H4 4.5609 -2.4844 0.1892 H 1 UNK 0.0643 25 H5 -0.8492 -2.0902 -0.0884 H 1 UNK 0.0989 26 H6 -0.1253 -3.3399 0.8951 H 1 UNK 0.0989 27 H7 -0.0668 -3.4557 -0.8474 H 1 UNK 0.0989 28 H8 4.5874 -3.4504 2.0956 H 1 UNK 0.0621 29 H9 6.6950 -4.6156 2.2259 H 1 UNK 0.0618 30 H10 8.2425 -4.5270 0.3778 H 1 UNK 0.0618 31 H11 7.6824 -3.2933 -1.6181 H 1 UNK 0.0618 32 H12 5.5698 -2.1409 -1.7750 H 1 UNK 0.0621 @BOND 1 19 18 ar 2 19 14 ar 3 18 17 ar 4 6 1 ar 5 6 5 ar 6 1 2 ar 7 5 4 ar 8 2 3 ar 9 4 3 ar 10 4 7 am 11 3 10 1 12 12 7 2 13 7 8 1 14 10 13 1 15 10 9 am 16 8 9 1 17 8 14 1 18 9 11 2 19 14 15 ar 20 17 16 ar 21 15 16 ar 22 1 20 1 23 2 21 1 24 5 22 1 25 6 23 1 26 8 24 1 27 13 25 1 28 13 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 FDBF05558 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0130 1.3660 -0.2890 C.ar 1 UNK -0.0435 2 C1 0.0040 -0.0100 -0.1980 C.ar 1 UNK 0.0813 3 C2 1.2280 -0.6750 -0.1120 C.ar 1 UNK 0.4509 4 N 2.3710 0.0170 -0.1180 N.ar 1 UNK -0.0723 5 C3 2.3660 1.3510 -0.2060 C.ar 1 UNK 0.1866 6 C4 1.2010 2.0500 -0.2920 C.ar 1 UNK 0.0031 7 C5 3.5690 -0.6240 -0.0350 C.2 1 UNK 0.4135 8 C6 3.6140 -2.0040 0.0570 C.3 1 UNK 0.1986 9 C7 2.3940 -2.7300 0.0630 C.2 1 UNK 0.4002 10 N1 1.2320 -2.0530 -0.0210 N.am 1 UNK -0.0912 11 O 2.3970 -3.9460 0.1430 O.2 1 UNK -0.2184 12 O1 4.7180 0.0890 -0.0440 O.2 1 UNK -0.2172 13 H -0.9064 1.8785 -0.3535 H 1 UNK 0.0624 14 H1 -0.8798 -0.5428 -0.1935 H 1 UNK 0.0751 15 H2 3.2632 1.8610 -0.2088 H 1 UNK 0.1384 16 H3 1.2168 3.0797 -0.3590 H 1 UNK 0.0677 17 H4 4.1258 -2.2419 0.9661 H 1 UNK 0.0556 18 H5 4.0911 -2.3080 -0.8512 H 1 UNK 0.0556 19 H6 0.3790 -2.5446 -0.0175 H 1 UNK 0.4533 @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 7 am 8 5 6 ar 9 7 8 1 10 7 12 2 11 8 9 1 12 9 10 am 13 9 11 2 14 1 13 1 15 2 14 1 16 5 15 1 17 6 16 1 18 8 17 1 19 8 18 1 20 10 19 1 @MOLECULE FDBF05559 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8470 -6.0840 -0.4000 C.ar 1 UNK 0.0348 2 C1 2.8600 -6.7830 -1.0820 C.ar 1 UNK -0.0404 3 C2 2.9610 -8.1520 -1.2310 C.ar 1 UNK -0.0600 4 C3 4.0440 -8.8310 -0.6920 C.ar 1 UNK -0.0616 5 C4 5.0290 -8.1340 -0.0060 C.ar 1 UNK -0.0600 6 C5 4.9310 -6.7640 0.1400 C.ar 1 UNK -0.0404 7 C6 2.7720 -2.1170 1.0200 C.2 1 UNK 0.2528 8 N 2.4320 -2.7790 -0.0680 N.am 1 UNK -0.2359 9 C7 2.5380 -4.1190 -0.1000 C.2 1 UNK 0.3104 10 O 1.5430 -4.8120 0.0090 O.2 1 UNK -0.2521 11 N1 3.7470 -4.6950 -0.2530 N.am 1 UNK -0.2691 12 O1 3.1290 -2.7870 2.1340 O.2 1 UNK -0.2697 13 C8 3.1100 1.4420 2.1610 C.ar 1 UNK -0.0610 14 C9 3.1220 0.0640 2.1700 C.ar 1 UNK -0.0482 15 C10 2.7620 -0.6420 1.0180 C.ar 1 UNK 0.0554 16 C11 2.3930 0.0570 -0.1350 C.ar 1 UNK 0.0531 17 C12 2.3860 1.4380 -0.1280 C.ar 1 UNK -0.0427 18 C13 2.7430 2.1280 1.0160 C.ar 1 UNK -0.0603 19 Cl 1.9430 -0.8080 -1.5710 Cl 1 UNK -0.0828 20 H 2.0508 -6.2793 -1.4776 H 1 UNK 0.0636 21 H1 2.2305 -8.6703 -1.7436 H 1 UNK 0.0618 22 H2 4.1173 -9.8546 -0.8011 H 1 UNK 0.0618 23 H3 5.8345 -8.6394 0.3949 H 1 UNK 0.0618 24 H4 5.6631 -6.2457 0.6503 H 1 UNK 0.0636 25 H5 2.1005 -2.2924 -0.8570 H 1 UNK 0.1594 26 H6 4.5596 -4.1393 -0.2614 H 1 UNK 0.1564 27 H7 3.3755 1.9642 3.0106 H 1 UNK 0.0618 28 H8 3.3959 -0.4455 3.0246 H 1 UNK 0.0625 29 H9 2.1138 1.9560 -0.9781 H 1 UNK 0.0632 30 H10 2.7358 3.1600 1.0162 H 1 UNK 0.0618 @BOND 1 19 16 1 2 3 2 ar 3 3 4 ar 4 2 1 ar 5 4 5 ar 6 1 11 1 7 1 6 ar 8 11 9 am 9 16 17 ar 10 16 15 ar 11 17 18 ar 12 9 8 am 13 9 10 2 14 8 7 am 15 5 6 ar 16 18 13 ar 17 15 7 1 18 15 14 ar 19 7 12 2 20 13 14 ar 21 2 20 1 22 3 21 1 23 4 22 1 24 5 23 1 25 6 24 1 26 8 25 1 27 11 26 1 28 13 27 1 29 14 28 1 30 17 29 1 31 18 30 1 @MOLECULE FDBF05560 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2760 -7.7660 -3.8520 C.3 1 UNK -0.0465 2 S 0.7980 -0.5930 -1.5020 S.3 1 UNK -0.1011 3 C1 0.6700 -2.3350 -1.2730 C.2 1 UNK 0.2098 4 O 0.0680 -2.7810 -0.3130 O.2 1 UNK -0.2806 5 C2 1.2880 -3.2460 -2.2360 C.2 1 UNK -0.0056 6 C3 1.2970 -4.5770 -1.9980 C.2 1 UNK -0.0466 7 C4 1.7750 -5.5010 -3.0280 C.2 1 UNK -0.0629 8 C5 1.7840 -6.8140 -2.7930 C.2 1 UNK -0.0869 9 C6 0.8150 -5.1090 -0.6730 C.3 1 UNK -0.0396 10 H 2.2100 -8.7699 -3.4876 H 1 UNK 0.0272 11 H1 3.2942 -7.5393 -4.0902 H 1 UNK 0.0272 12 H2 1.6733 -7.6650 -4.7303 H 1 UNK 0.0272 13 H3 1.5093 -0.3354 -2.6322 H 1 UNK 0.1102 14 H4 1.7172 -2.8729 -3.0972 H 1 UNK 0.0664 15 H5 2.1048 -5.1367 -3.9355 H 1 UNK 0.0617 16 H6 1.4538 -7.1779 -1.8855 H 1 UNK 0.0569 17 H7 0.8950 -6.1760 -0.6666 H 1 UNK 0.0278 18 H8 -0.2066 -4.8271 -0.5258 H 1 UNK 0.0278 19 H9 1.4144 -4.7017 0.1142 H 1 UNK 0.0278 @BOND 1 1 8 1 2 7 8 2 3 7 6 1 4 5 6 2 5 5 3 1 6 6 9 1 7 2 3 1 8 3 4 2 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 5 14 1 14 7 15 1 15 8 16 1 16 9 17 1 17 9 18 1 18 9 19 1 @MOLECULE FDBF05561 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7980 -0.5930 -1.5020 S.3 1 UNK -0.1011 2 C 0.6700 -2.3350 -1.2730 C.2 1 UNK 0.2098 3 O 0.0680 -2.7810 -0.3130 O.2 1 UNK -0.2806 4 C1 1.2880 -3.2460 -2.2360 C.2 1 UNK -0.0056 5 C2 1.2970 -4.5770 -1.9980 C.2 1 UNK -0.0469 6 C3 1.7750 -5.5010 -3.0280 C.2 1 UNK -0.0658 7 C4 1.7840 -6.8140 -2.7930 C.2 1 UNK -0.0984 8 C5 0.8150 -5.1090 -0.6730 C.3 1 UNK -0.0396 9 H 0.1518 0.0459 -0.4902 H 1 UNK 0.1102 10 H1 1.7172 -2.8729 -3.0972 H 1 UNK 0.0664 11 H2 2.1048 -5.1367 -3.9355 H 1 UNK 0.0614 12 H3 1.4541 -7.1780 -1.8854 H 1 UNK 0.0535 13 H4 2.1209 -7.4658 -3.5187 H 1 UNK 0.0535 14 H5 0.5069 -4.2938 -0.0521 H 1 UNK 0.0278 15 H6 1.6084 -5.6428 -0.1931 H 1 UNK 0.0278 16 H7 -0.0126 -5.7681 -0.8330 H 1 UNK 0.0278 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 2 5 5 8 1 6 5 6 1 7 6 7 2 8 1 9 1 9 4 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 1 14 8 15 1 15 8 16 1 @MOLECULE FDBF05562 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3070 1.4470 3.1840 C.3 1 UNK 0.0472 2 C1 -0.4890 0.1380 2.4610 C.2 1 UNK 0.3071 3 O -1.0220 0.1150 1.3770 O.2 1 UNK -0.2509 4 O1 -0.0600 -1.0040 3.0220 O.3 1 UNK -0.4679 5 C2 1.3690 3.0220 4.1610 C.3 1 UNK -0.0622 6 C3 1.1840 1.6920 3.4270 C.3 1 UNK -0.0367 7 C4 1.7550 0.5570 4.2780 C.3 1 UNK -0.0622 8 C5 -0.2690 -2.2280 2.2690 C.3 1 UNK 0.0817 9 H -0.8201 1.4107 4.1222 H 1 UNK 0.0380 10 H1 -0.7070 2.2417 2.5895 H 1 UNK 0.0380 11 H2 0.9696 3.8164 3.5658 H 1 UNK 0.0232 12 H3 2.4114 3.1934 4.3314 H 1 UNK 0.0232 13 H4 0.8554 2.9862 5.0990 H 1 UNK 0.0232 14 H5 1.6972 1.7275 2.4888 H 1 UNK 0.0301 15 H6 1.2417 0.5216 5.2162 H 1 UNK 0.0232 16 H7 2.7974 0.7284 4.4481 H 1 UNK 0.0232 17 H8 1.6255 -0.3732 3.7652 H 1 UNK 0.0232 18 H9 0.1155 -3.0582 2.8239 H 1 UNK 0.0661 19 H10 0.2396 -2.1604 1.3300 H 1 UNK 0.0661 20 H11 -1.3161 -2.3673 2.0983 H 1 UNK 0.0661 @BOND 1 3 2 2 2 8 4 1 3 2 4 1 4 2 1 1 5 1 6 1 6 6 5 1 7 6 7 1 8 1 9 1 9 1 10 1 10 5 11 1 11 5 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 @MOLECULE FDBF05563 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3070 1.4470 3.1840 C.3 1 UNK 0.0700 2 C1 -0.4890 0.1380 2.4610 C.2 1 UNK 0.3112 3 O -1.0220 0.1150 1.3770 O.2 1 UNK -0.2505 4 O1 -0.0600 -1.0040 3.0220 O.3 1 UNK -0.4677 5 C2 -0.2690 -2.2280 2.2690 C.3 1 UNK 0.0817 6 C3 -0.8700 2.5660 2.3460 C.ar 1 UNK -0.0367 7 C4 -1.8950 3.3510 2.8390 C.ar 1 UNK -0.0567 8 C5 -2.4080 4.3810 2.0730 C.ar 1 UNK -0.0431 9 C6 -1.9020 4.6190 0.8080 C.ar 1 UNK 0.0410 10 C7 -0.8800 3.8290 0.3120 C.ar 1 UNK -0.0431 11 C8 -0.3640 2.8040 1.0810 C.ar 1 UNK -0.0567 12 Cl -2.5500 5.9080 -0.1580 Cl 1 UNK -0.0835 13 H -0.8204 1.4108 4.1221 H 1 UNK 0.0426 14 H1 0.7353 1.6185 3.3544 H 1 UNK 0.0426 15 H2 0.1155 -3.0582 2.8239 H 1 UNK 0.0661 16 H3 0.2396 -2.1604 1.3300 H 1 UNK 0.0661 17 H4 -1.3161 -2.3673 2.0983 H 1 UNK 0.0661 18 H5 -2.2777 3.1681 3.7798 H 1 UNK 0.0621 19 H6 -3.1680 4.9720 2.4448 H 1 UNK 0.0632 20 H7 -0.5033 4.0055 -0.6324 H 1 UNK 0.0632 21 H8 0.3992 2.2157 0.7115 H 1 UNK 0.0621 @BOND 1 12 9 1 2 10 9 ar 3 10 11 ar 4 9 8 ar 5 11 6 ar 6 3 2 2 7 8 7 ar 8 5 4 1 9 6 7 ar 10 6 1 1 11 2 4 1 12 2 1 1 13 1 13 1 14 1 14 1 15 5 15 1 16 5 16 1 17 5 17 1 18 7 18 1 19 8 19 1 20 10 20 1 21 11 21 1 @MOLECULE FDBF05564 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2720 -3.3970 3.0510 C.ar 1 UNK -0.0103 2 C1 -0.5450 -4.0740 3.9350 C.ar 1 UNK -0.0554 3 C2 -0.0470 -5.1540 4.6500 C.ar 1 UNK -0.0614 4 C3 1.2740 -5.5440 4.4840 C.ar 1 UNK -0.0617 5 C4 2.0890 -4.8590 3.6030 C.ar 1 UNK -0.0614 6 C5 1.5890 -3.7870 2.8870 C.ar 1 UNK -0.0554 7 C6 -0.3070 1.4470 3.1840 C.3 1 UNK 0.0332 8 C7 -0.4890 0.1380 2.4610 C.2 1 UNK 0.3043 9 O -1.0220 0.1150 1.3770 O.2 1 UNK -0.2512 10 O1 -0.0600 -1.0040 3.0220 O.3 1 UNK -0.4601 11 C8 -0.2690 -2.2280 2.2690 C.3 1 UNK 0.1175 12 H -1.5249 -3.7770 4.0637 H 1 UNK 0.0621 13 H1 -0.6586 -5.6665 5.3045 H 1 UNK 0.0618 14 H2 1.6475 -6.3445 5.0177 H 1 UNK 0.0618 15 H3 3.0720 -5.1479 3.4793 H 1 UNK 0.0618 16 H4 2.1993 -3.2771 2.2293 H 1 UNK 0.0621 17 H5 -0.7064 2.2416 2.5890 H 1 UNK 0.0342 18 H6 0.7353 1.6183 3.3545 H 1 UNK 0.0342 19 H7 -0.8206 1.4108 4.1220 H 1 UNK 0.0342 20 H8 0.2400 -2.1606 1.3302 H 1 UNK 0.0749 21 H9 -1.3160 -2.3672 2.0977 H 1 UNK 0.0749 @BOND 1 9 8 2 2 11 10 1 3 11 1 1 4 8 10 1 5 8 7 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 7 17 1 18 7 18 1 19 7 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF05565 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8510 -5.8250 5.5160 O.3 1 UNK -0.5068 2 C 0.2720 -3.3970 3.0510 C.ar 1 UNK -0.0069 3 C1 -0.5450 -4.0740 3.9350 C.ar 1 UNK -0.0138 4 C2 -0.0470 -5.1540 4.6500 C.ar 1 UNK 0.1172 5 C3 1.2740 -5.5440 4.4840 C.ar 1 UNK -0.0202 6 C4 2.0890 -4.8590 3.6030 C.ar 1 UNK -0.0579 7 C5 1.5890 -3.7870 2.8870 C.ar 1 UNK -0.0551 8 C6 -0.3070 1.4470 3.1840 C.3 1 UNK 0.0332 9 C7 -0.4890 0.1380 2.4610 C.2 1 UNK 0.3043 10 O1 -1.0220 0.1150 1.3770 O.2 1 UNK -0.2512 11 O2 -0.0600 -1.0040 3.0220 O.3 1 UNK -0.4601 12 C8 -0.2690 -2.2280 2.2690 C.3 1 UNK 0.1176 13 H -1.7431 -5.5610 5.6275 H 1 UNK 0.2921 14 H1 -1.5249 -3.7770 4.0637 H 1 UNK 0.0658 15 H2 1.6475 -6.3445 5.0177 H 1 UNK 0.0654 16 H3 3.0720 -5.1479 3.4793 H 1 UNK 0.0619 17 H4 2.1993 -3.2771 2.2293 H 1 UNK 0.0621 18 H5 -0.7064 2.2416 2.5890 H 1 UNK 0.0342 19 H6 0.7353 1.6183 3.3545 H 1 UNK 0.0342 20 H7 -0.8206 1.4108 4.1220 H 1 UNK 0.0342 21 H8 0.2400 -2.1606 1.3302 H 1 UNK 0.0749 22 H9 -1.3160 -2.3672 2.0977 H 1 UNK 0.0749 @BOND 1 10 9 2 2 12 11 1 3 12 2 1 4 9 11 1 5 9 8 1 6 7 2 ar 7 7 6 ar 8 2 3 ar 9 6 5 ar 10 3 4 ar 11 5 4 ar 12 4 1 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 8 20 1 21 12 21 1 22 12 22 1 @MOLECULE FDBF05566 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7810 1.8290 0.4180 C.3 1 UNK -0.0449 2 C1 0.7020 0.3050 0.3010 C.3 1 UNK 0.0783 3 C2 1.5340 -0.1520 -0.8690 C.2 1 UNK 0.2255 4 N 1.0280 -0.1590 -2.0570 N.am 1 UNK -0.3175 5 O 2.8060 -0.5560 -0.6750 O.2 1 UNK -0.2746 6 C3 1.8370 -0.6040 -3.1940 C.3 1 UNK 0.0001 7 S 1.3320 -0.4520 1.8240 S.3 1 UNK -0.1517 8 C4 0.1320 0.0850 3.0740 C.3 1 UNK -0.0174 9 H 0.4093 2.2754 -0.4806 H 1 UNK 0.0245 10 H1 1.7989 2.1229 0.5677 H 1 UNK 0.0245 11 H2 0.1900 2.1541 1.2487 H 1 UNK 0.0245 12 H3 -0.3158 0.0107 0.1516 H 1 UNK 0.0504 13 H4 0.0990 0.1346 -2.1984 H 1 UNK 0.1484 14 H5 2.8115 -0.8827 -2.8510 H 1 UNK 0.0426 15 H6 1.9229 0.1920 -3.9039 H 1 UNK 0.0426 16 H7 1.3676 -1.4464 -3.6577 H 1 UNK 0.0426 17 H8 0.4100 -0.3106 4.0285 H 1 UNK 0.0341 18 H9 -0.8417 -0.2715 2.8100 H 1 UNK 0.0341 19 H10 0.1199 1.1539 3.1208 H 1 UNK 0.0341 @BOND 1 6 4 1 2 4 3 am 3 3 5 2 4 3 2 1 5 2 1 1 6 2 7 1 7 7 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 4 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF05567 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7810 1.8290 0.4180 C.3 1 UNK -0.0449 2 C1 0.7020 0.3050 0.3010 C.3 1 UNK 0.0785 3 C2 1.5340 -0.1520 -0.8690 C.2 1 UNK 0.2255 4 N 1.0280 -0.1590 -2.0570 N.am 1 UNK -0.3175 5 O 2.8060 -0.5560 -0.6750 O.2 1 UNK -0.2746 6 C3 1.8370 -0.6040 -3.1940 C.3 1 UNK 0.0001 7 S 1.3320 -0.4520 1.8240 S.3 1 UNK -0.1486 8 C4 0.1320 0.0850 3.0740 C.3 1 UNK -0.0084 9 C5 0.5300 -0.4810 4.4390 C.3 1 UNK -0.0562 10 H 0.4093 2.2754 -0.4806 H 1 UNK 0.0245 11 H1 1.7989 2.1229 0.5677 H 1 UNK 0.0245 12 H2 0.1900 2.1541 1.2487 H 1 UNK 0.0245 13 H3 -0.3158 0.0107 0.1516 H 1 UNK 0.0504 14 H4 0.0990 0.1346 -2.1984 H 1 UNK 0.1484 15 H5 2.8115 -0.8827 -2.8510 H 1 UNK 0.0426 16 H6 1.9229 0.1920 -3.9039 H 1 UNK 0.0426 17 H7 1.3676 -1.4464 -3.6577 H 1 UNK 0.0426 18 H8 -0.8417 -0.2716 2.8101 H 1 UNK 0.0374 19 H9 0.1196 1.1539 3.1208 H 1 UNK 0.0374 20 H10 0.5423 -1.5499 4.3921 H 1 UNK 0.0238 21 H11 -0.1777 -0.1645 5.1765 H 1 UNK 0.0238 22 H12 1.5037 -0.1243 4.7029 H 1 UNK 0.0238 @BOND 1 6 4 1 2 4 3 am 3 3 5 2 4 3 2 1 5 2 1 1 6 2 7 1 7 7 8 1 8 8 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 4 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 @MOLECULE FDBF05568 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7810 1.8290 0.4180 C.3 1 UNK -0.0570 2 C1 0.7020 0.3050 0.3010 C.3 1 UNK 0.0211 3 C2 1.5340 -0.1520 -0.8690 C.2 1 UNK 0.2125 4 N 1.0280 -0.1590 -2.0570 N.am 1 UNK -0.3184 5 O 2.8060 -0.5560 -0.6750 O.2 1 UNK -0.2758 6 C3 1.8370 -0.6040 -3.1940 C.3 1 UNK 0.0001 7 H 0.1902 2.1540 1.2488 H 1 UNK 0.0234 8 H1 0.4091 2.2755 -0.4805 H 1 UNK 0.0234 9 H2 1.7989 2.1230 0.5674 H 1 UNK 0.0234 10 H3 -0.3159 0.0109 0.1515 H 1 UNK 0.0356 11 H4 1.0737 -0.1417 1.1994 H 1 UNK 0.0356 12 H5 0.0990 0.1346 -2.1984 H 1 UNK 0.1484 13 H6 2.8115 -0.8827 -2.8510 H 1 UNK 0.0426 14 H7 1.9229 0.1920 -3.9039 H 1 UNK 0.0426 15 H8 1.3676 -1.4464 -3.6577 H 1 UNK 0.0426 @BOND 1 1 2 1 2 2 3 1 3 3 4 am 4 3 5 2 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 4 12 1 12 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF05569 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5050 1.2860 -0.8640 C.ar 1 UNK 0.1613 2 C1 0.2710 -0.0730 -0.6670 C.ar 1 UNK 0.1584 3 C2 0.7090 -1.0000 -1.6030 C.ar 1 UNK -0.0165 4 C3 1.3870 -0.5820 -2.7270 C.ar 1 UNK -0.0581 5 C4 1.6310 0.7810 -2.9300 C.ar 1 UNK -0.0581 6 C5 1.1850 1.7150 -1.9880 C.ar 1 UNK -0.0163 7 O -0.3970 -0.4920 0.4400 O.3 1 UNK -0.5033 8 C6 0.3450 3.5680 -0.2130 C.3 1 UNK 0.0790 9 O1 0.0700 2.1910 0.0530 O.3 1 UNK -0.4915 10 H 0.5262 -2.0050 -1.4564 H 1 UNK 0.0655 11 H1 1.7149 -1.2737 -3.4191 H 1 UNK 0.0619 12 H2 2.1382 1.0964 -3.7716 H 1 UNK 0.0619 13 H3 1.3634 2.7212 -2.1323 H 1 UNK 0.0655 14 H4 -0.5552 -1.4058 0.5739 H 1 UNK 0.2923 15 H5 -0.0475 4.1697 0.5799 H 1 UNK 0.0660 16 H6 -0.1144 3.8515 -1.1369 H 1 UNK 0.0660 17 H7 1.4028 3.7137 -0.2812 H 1 UNK 0.0660 @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 7 1 9 8 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 17 8 17 1 @MOLECULE FDBF05570 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5050 1.2860 -0.8640 C.ar 1 UNK -0.0196 2 C1 0.2710 -0.0730 -0.6670 C.ar 1 UNK 0.1169 3 C2 0.7090 -1.0000 -1.6030 C.ar 1 UNK -0.0196 4 C3 1.3870 -0.5820 -2.7270 C.ar 1 UNK -0.0497 5 C4 1.6310 0.7810 -2.9300 C.ar 1 UNK -0.0074 6 C5 1.1850 1.7150 -1.9880 C.ar 1 UNK -0.0497 7 O -0.3970 -0.4920 0.4400 O.3 1 UNK -0.5068 8 C6 2.3540 1.2310 -4.1280 C.2 1 UNK 0.0259 9 N 2.7710 0.3580 -5.0060 N.2 1 UNK -0.3068 10 H 0.1704 1.9728 -0.1702 H 1 UNK 0.0654 11 H1 0.5262 -2.0050 -1.4564 H 1 UNK 0.0654 12 H2 1.7149 -1.2737 -3.4191 H 1 UNK 0.0625 13 H3 1.3634 2.7212 -2.1323 H 1 UNK 0.0625 14 H4 -0.5552 -1.4058 0.5739 H 1 UNK 0.2921 15 H5 2.5323 2.2367 -4.2756 H 1 UNK 0.0828 16 H6 2.6010 -0.6014 -4.8653 H 1 UNK 0.1860 @BOND 1 9 8 2 2 8 5 1 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 6 1 ar 7 3 2 ar 8 1 2 ar 9 2 7 1 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 @MOLECULE FDBF05571 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2410 2.2680 -7.3710 C.3 1 UNK 0.4403 2 F 0.7980 3.2390 -8.2100 F 1 UNK -0.1604 3 F1 -1.1370 2.1890 -7.5990 F 1 UNK -0.1604 4 F2 0.4740 2.6150 -6.0360 F 1 UNK -0.1604 5 S 1.0050 0.6590 -7.7200 S.3 1 UNK -0.0691 6 H 0.7785 0.3216 -9.0179 H 1 UNK 0.1101 @BOND 1 2 1 1 2 5 1 1 3 3 1 1 4 1 4 1 5 5 6 1 @MOLECULE FDBF05572 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5050 1.2860 -0.8640 C.ar 1 UNK 0.1619 2 C1 0.2710 -0.0730 -0.6670 C.ar 1 UNK 0.1585 3 C2 0.7090 -1.0000 -1.6030 C.ar 1 UNK -0.0159 4 C3 1.3870 -0.5820 -2.7270 C.ar 1 UNK -0.0495 5 C4 1.6310 0.7810 -2.9300 C.ar 1 UNK -0.0039 6 C5 1.1850 1.7150 -1.9880 C.ar 1 UNK -0.0077 7 O -0.3970 -0.4920 0.4400 O.3 1 UNK -0.5033 8 C6 0.3450 3.5680 -0.2130 C.3 1 UNK 0.0790 9 O1 0.0700 2.1910 0.0530 O.3 1 UNK -0.4914 10 C7 2.3540 1.2310 -4.1280 C.2 1 UNK 0.0260 11 N 2.7710 0.3580 -5.0060 N.2 1 UNK -0.3068 12 H 0.5262 -2.0050 -1.4564 H 1 UNK 0.0655 13 H1 1.7149 -1.2737 -3.4191 H 1 UNK 0.0625 14 H2 1.3634 2.7212 -2.1323 H 1 UNK 0.0662 15 H3 -0.5552 -1.4058 0.5739 H 1 UNK 0.2923 16 H4 -0.0475 4.1697 0.5799 H 1 UNK 0.0660 17 H5 -0.1144 3.8515 -1.1369 H 1 UNK 0.0660 18 H6 1.4028 3.7137 -0.2812 H 1 UNK 0.0660 19 H7 2.5323 2.2367 -4.2756 H 1 UNK 0.0828 20 H8 2.6010 -0.6014 -4.8653 H 1 UNK 0.1860 @BOND 1 11 10 2 2 10 5 1 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 6 1 ar 7 3 2 ar 8 1 2 ar 9 1 9 1 10 2 7 1 11 8 9 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 10 19 1 20 11 20 1 @MOLECULE FDBF05574 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4670 -3.4470 -2.8040 C.ar 1 UNK -0.0130 2 C1 1.8480 -4.3380 -3.6680 C.ar 1 UNK 0.1290 3 C2 2.3420 -5.6200 -3.8080 C.ar 1 UNK -0.0130 4 C3 3.4490 -6.0200 -3.0800 C.ar 1 UNK 0.0445 5 C4 4.0660 -5.1350 -2.2130 C.ar 1 UNK -0.0249 6 C5 3.5770 -3.8490 -2.0740 C.ar 1 UNK 0.0445 7 Cl 4.3520 -2.7390 -0.9880 Cl 1 UNK -0.0834 8 Cl1 4.0640 -7.6340 -3.2540 Cl 1 UNK -0.0834 9 N 0.6630 -3.9110 -4.4470 N.pl3 1 UNK 0.0565 10 O 0.1250 -4.6910 -5.2120 O.2 1 UNK -0.1261 11 O1 0.2280 -2.7810 -4.3230 O.2 1 UNK -0.1261 12 H 2.1029 -2.4866 -2.7040 H 1 UNK 0.0655 13 H1 1.8852 -6.2805 -4.4562 H 1 UNK 0.0655 14 H2 4.8910 -5.4348 -1.6703 H 1 UNK 0.0647 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 1 10 9 10 2 11 9 11 2 12 1 12 1 13 3 13 1 14 5 14 1 @MOLECULE FDBF05575 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9600 1.6900 0.6110 C.3 1 UNK -0.0397 2 C1 0.5710 0.2490 0.4040 C.ar 1 UNK -0.0502 3 C2 0.4950 -0.6070 1.4860 C.ar 1 UNK -0.0588 4 C3 0.1320 -1.9330 1.2960 C.ar 1 UNK -0.0613 5 C4 -0.1430 -2.3980 0.0180 C.ar 1 UNK -0.0588 6 C5 -0.0600 -1.5390 -1.0610 C.ar 1 UNK -0.0502 7 C6 0.2970 -0.2170 -0.8680 C.ar 1 UNK -0.0559 8 C7 -0.3580 -2.0430 -2.4500 C.3 1 UNK -0.0397 9 H 1.1326 1.8668 1.6521 H 1 UNK 0.0278 10 H1 0.1706 2.3254 0.2674 H 1 UNK 0.0278 11 H2 1.8529 1.9010 0.0605 H 1 UNK 0.0278 12 H3 0.7080 -0.2606 2.4345 H 1 UNK 0.0620 13 H4 0.0667 -2.5720 2.1038 H 1 UNK 0.0618 14 H5 -0.4093 -3.3845 -0.1265 H 1 UNK 0.0620 15 H6 0.3589 0.4229 -1.6753 H 1 UNK 0.0623 16 H7 -0.6142 -3.0809 -2.4055 H 1 UNK 0.0278 17 H8 0.5055 -1.9150 -3.0688 H 1 UNK 0.0278 18 H9 -1.1769 -1.4909 -2.8617 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 5 6 ar 7 6 7 ar 8 6 8 1 9 1 9 1 10 1 10 1 11 1 11 1 12 3 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 @MOLECULE FDBF05576 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6760 -0.6030 -0.9910 N.am 1 UNK -0.2301 2 C 1.7300 0.0910 -1.4640 C.2 1 UNK 0.2601 3 O 2.2030 1.0000 -0.8090 O.2 1 UNK -0.2687 4 N1 0.0620 -1.5760 -1.7900 N.am 1 UNK -0.2301 5 C1 -1.0850 -1.3260 -2.3530 C.2 1 UNK 0.2601 6 O1 -1.6950 -0.1310 -2.1490 O.2 1 UNK -0.2687 7 C2 2.3120 -0.2540 -2.7780 C.ar 1 UNK 0.0382 8 C3 2.0950 -1.5170 -3.3310 C.ar 1 UNK -0.0496 9 C4 2.6360 -1.8300 -4.5610 C.ar 1 UNK -0.0610 10 C5 3.4020 -0.8990 -5.2400 C.ar 1 UNK -0.0617 11 C6 3.6270 0.3520 -4.6940 C.ar 1 UNK -0.0610 12 C7 3.0870 0.6800 -3.4680 C.ar 1 UNK -0.0496 13 C8 -1.7240 -2.3450 -3.2120 C.ar 1 UNK 0.0382 14 C9 -2.9540 -2.0810 -3.8170 C.ar 1 UNK -0.0496 15 C10 -3.5420 -3.0340 -4.6230 C.ar 1 UNK -0.0610 16 C11 -2.9200 -4.2530 -4.8230 C.ar 1 UNK -0.0617 17 C12 -1.7030 -4.5240 -4.2220 C.ar 1 UNK -0.0610 18 C13 -1.1020 -3.5780 -3.4190 C.ar 1 UNK -0.0496 19 H 0.3375 -0.4261 -0.0836 H 1 UNK 0.1731 20 H1 0.4975 -2.4484 -1.9258 H 1 UNK 0.1731 21 H2 1.5313 -2.2150 -2.8211 H 1 UNK 0.0625 22 H3 2.4690 -2.7603 -4.9754 H 1 UNK 0.0618 23 H4 3.8074 -1.1390 -6.1582 H 1 UNK 0.0618 24 H5 4.2002 1.0413 -5.2052 H 1 UNK 0.0618 25 H6 3.2554 1.6136 -3.0617 H 1 UNK 0.0625 26 H7 -3.4226 -1.1747 -3.6617 H 1 UNK 0.0625 27 H8 -4.4474 -2.8369 -5.0774 H 1 UNK 0.0618 28 H9 -3.3656 -4.9642 -5.4235 H 1 UNK 0.0618 29 H10 -1.2446 -5.4358 -4.3752 H 1 UNK 0.0618 30 H11 -0.1943 -3.7807 -2.9718 H 1 UNK 0.0625 @BOND 1 10 11 ar 2 10 9 ar 3 16 15 ar 4 16 17 ar 5 11 12 ar 6 15 14 ar 7 9 8 ar 8 17 18 ar 9 14 13 ar 10 12 7 ar 11 18 13 ar 12 8 7 ar 13 13 5 1 14 7 2 1 15 5 6 2 16 5 4 am 17 4 1 1 18 2 1 am 19 2 3 2 20 1 19 1 21 4 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 14 26 1 28 15 27 1 29 16 28 1 30 17 29 1 31 18 30 1 @MOLECULE FDBF05577 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1960 -5.1490 -2.3070 C.3 1 UNK -0.0037 2 C1 -3.3810 -4.8350 -3.7700 C.ar 1 UNK 0.1345 3 O -3.6780 -3.6420 -4.3030 O.2 1 UNK -0.3597 4 N -3.7600 -3.7010 -5.5080 N.ar 1 UNK -0.0834 5 C2 -3.5460 -4.9090 -5.9440 C.ar 1 UNK 0.0808 6 C3 -3.2870 -5.7050 -4.8040 C.ar 1 UNK 0.0029 7 C4 -3.5700 -5.3690 -7.3790 C.3 1 UNK -0.0191 8 H -2.9656 -6.1875 -2.1915 H 1 UNK 0.0309 9 H1 -4.0974 -4.9225 -1.7768 H 1 UNK 0.0309 10 H2 -2.3937 -4.5598 -1.9144 H 1 UNK 0.0309 11 H3 -3.0755 -6.7145 -4.7682 H 1 UNK 0.0671 12 H4 -3.7943 -4.5390 -8.0159 H 1 UNK 0.0294 13 H5 -4.3191 -6.1235 -7.4992 H 1 UNK 0.0294 14 H6 -2.6136 -5.7711 -7.6407 H 1 UNK 0.0294 @BOND 1 7 5 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 6 2 ar 6 3 2 ar 7 2 1 1 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 FDBF05578 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3810 -4.8350 -3.7700 C.ar 1 UNK 0.1245 2 O -3.6780 -3.6420 -4.3030 O.2 1 UNK -0.3627 3 N -3.7600 -3.7010 -5.5080 N.ar 1 UNK -0.0837 4 C1 -3.5460 -4.9090 -5.9440 C.ar 1 UNK 0.0805 5 C2 -3.2870 -5.7050 -4.8040 C.ar 1 UNK -0.0000 6 C3 -3.5700 -5.3690 -7.3790 C.3 1 UNK -0.0191 7 H -3.2497 -5.0489 -2.7690 H 1 UNK 0.1057 8 H1 -3.0755 -6.7145 -4.7682 H 1 UNK 0.0668 9 H2 -3.7943 -4.5390 -8.0159 H 1 UNK 0.0294 10 H3 -4.3191 -6.1235 -7.4992 H 1 UNK 0.0294 11 H4 -2.6136 -5.7711 -7.6407 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 6 1 7 1 7 1 8 5 8 1 9 6 9 1 10 6 10 1 11 6 11 1 @MOLECULE FDBF05579 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2340 -2.0400 -0.0220 O.3 1 UNK -0.3893 2 C 2.5170 -2.6700 -0.0390 C.3 1 UNK 0.0834 3 C1 2.3420 -4.1670 -0.0460 C.2 1 UNK 0.0671 4 O1 1.2330 -4.6450 -0.0380 O.co2 1 UNK -0.5474 5 O2 3.4190 -4.9680 -0.0620 O.co2 1 UNK -0.5474 6 H 1.3469 -1.0766 -0.0175 H 1 UNK 0.2099 7 H1 3.0504 -2.3692 -0.9165 H 1 UNK 0.0619 8 H2 3.0683 -2.3796 0.8308 H 1 UNK 0.0619 @BOND 1 5 3 ar 2 3 2 1 3 3 4 ar 4 2 1 1 5 1 6 1 6 2 7 1 7 2 8 1 @MOLECULE FDBF05580 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0160 2 C1 -1.4120 -0.5260 0.0130 C.2 1 UNK 0.0415 3 O -2.3410 0.2470 0.0260 O.co2 1 UNK -0.5498 4 O1 -1.6390 -1.8490 0.0080 O.co2 1 UNK -0.5498 5 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0602 6 H 0.5197 -0.3581 0.8689 H 1 UNK 0.0322 7 H1 0.5028 -0.3492 -0.8783 H 1 UNK 0.0322 8 H2 -0.5198 1.8712 0.8903 H 1 UNK 0.0233 9 H3 -0.5367 1.8801 -0.8569 H 1 UNK 0.0233 10 H4 0.9848 1.8965 0.0022 H 1 UNK 0.0233 @BOND 1 1 5 1 2 1 2 1 3 4 2 ar 4 2 3 ar 5 1 6 1 6 1 7 1 7 5 8 1 8 5 9 1 9 5 10 1 @MOLECULE FDBF05581 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4170 2.0550 -0.0000 C.3 1 UNK -0.0649 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0135 3 C2 -1.4120 -0.5260 0.0130 C.2 1 UNK 0.0417 4 O -2.3410 0.2470 0.0260 O.co2 1 UNK -0.5498 5 O1 -1.6390 -1.8490 0.0080 O.co2 1 UNK -0.5498 6 C3 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0508 7 H 1.4030 3.1249 0.0056 H 1 UNK 0.0230 8 H1 1.9183 1.7094 -0.8799 H 1 UNK 0.0230 9 H2 1.9337 1.7005 0.8673 H 1 UNK 0.0230 10 H3 0.5197 -0.3581 0.8689 H 1 UNK 0.0325 11 H4 0.5028 -0.3492 -0.8783 H 1 UNK 0.0325 12 H5 -0.5358 1.8803 -0.8573 H 1 UNK 0.0266 13 H6 -0.5207 1.8716 0.8896 H 1 UNK 0.0266 @BOND 1 1 6 1 2 2 6 1 3 2 3 1 4 5 3 ar 5 3 4 ar 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 @MOLECULE FDBF05582 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3970 3.4840 0.0070 O.3 1 UNK -0.3953 2 C 1.4170 2.0550 -0.0000 C.3 1 UNK 0.0414 3 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0418 4 H 2.3069 3.8201 0.0007 H 1 UNK 0.2094 5 H1 1.9338 1.7010 0.8675 H 1 UNK 0.0554 6 H2 1.9190 1.7091 -0.8793 H 1 UNK 0.0554 7 H3 -0.5205 1.8722 0.8895 H 1 UNK 0.0252 8 H4 -0.0050 0.4561 0.0052 H 1 UNK 0.0252 9 H5 -0.5355 1.8798 -0.8577 H 1 UNK 0.0252 @BOND 1 2 1 1 2 2 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 3 9 1 @MOLECULE FDBF05583 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3970 3.4840 0.0070 O.3 1 UNK -0.3950 2 C 1.4170 2.0550 -0.0000 C.3 1 UNK 0.0445 3 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0111 4 C2 -1.4120 -0.5260 0.0130 C.2 1 UNK 0.0418 5 O1 -2.3410 0.2470 0.0260 O.co2 1 UNK -0.5498 6 O2 -1.6390 -1.8490 0.0080 O.co2 1 UNK -0.5498 7 C3 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0246 8 H 2.3069 3.8201 0.0007 H 1 UNK 0.2094 9 H1 1.9338 1.7010 0.8675 H 1 UNK 0.0557 10 H2 1.9190 1.7091 -0.8793 H 1 UNK 0.0557 11 H3 0.5197 -0.3581 0.8689 H 1 UNK 0.0325 12 H4 0.5028 -0.3492 -0.8783 H 1 UNK 0.0325 13 H5 -0.5358 1.8803 -0.8573 H 1 UNK 0.0291 14 H6 -0.5207 1.8716 0.8896 H 1 UNK 0.0291 @BOND 1 2 1 1 2 2 7 1 3 3 7 1 4 3 4 1 5 6 4 ar 6 4 5 ar 7 1 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 7 13 1 13 7 14 1 @MOLECULE FDBF05584 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0252 2 C1 -1.4120 -0.5260 0.0130 C.2 1 UNK 0.0387 3 O -2.3410 0.2470 0.0260 O.co2 1 UNK -0.5501 4 O1 -1.6390 -1.8490 0.0080 O.co2 1 UNK -0.5501 5 H -0.0127 1.0659 0.0080 H 1 UNK 0.0289 6 H1 0.5027 -0.3489 -0.8785 H 1 UNK 0.0289 7 H2 0.5198 -0.3584 0.8687 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 FDBF05585 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6000 4.1180 -0.0010 C.ar 1 UNK 0.1352 2 C1 2.6550 5.5050 0.0060 C.ar 1 UNK 0.0837 3 C2 3.8800 6.1470 0.0040 C.ar 1 UNK -0.0215 4 C3 5.0490 5.4070 -0.0170 C.ar 1 UNK 0.0426 5 C4 4.9950 4.0250 -0.0300 C.ar 1 UNK -0.0399 6 C5 3.7740 3.3790 -0.0220 C.ar 1 UNK -0.0173 7 Cl 6.5850 6.2160 -0.0270 Cl 1 UNK -0.0835 8 Cl1 1.1880 6.4320 0.0320 Cl 1 UNK -0.0797 9 O 1.3970 3.4840 0.0070 O.3 1 UNK -0.5053 10 H 3.9222 7.1780 0.0182 H 1 UNK 0.0648 11 H1 5.8684 3.4755 -0.0457 H 1 UNK 0.0633 12 H2 3.7351 2.3478 -0.0316 H 1 UNK 0.0655 13 H3 1.3608 2.5477 0.0023 H 1 UNK 0.2922 @BOND 1 5 6 ar 2 5 4 ar 3 7 4 1 4 6 1 ar 5 4 3 ar 6 1 2 ar 7 1 9 1 8 3 2 ar 9 2 8 1 10 3 10 1 11 5 11 1 12 6 12 1 13 9 13 1 @MOLECULE FDBF05586 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3790 0.0100 C.ar 1 UNK -0.0617 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0610 3 C2 1.2040 -0.6810 -0.0130 C.ar 1 UNK -0.0478 4 C3 2.4040 0.0340 -0.0210 C.ar 1 UNK 0.0590 5 C4 2.3770 1.4300 -0.0130 C.ar 1 UNK -0.0478 6 C5 1.1680 2.0940 0.0020 C.ar 1 UNK -0.0610 7 C6 3.6950 -0.6840 -0.0370 C.2 1 UNK 0.3389 8 O 4.7370 -0.0590 -0.0440 O.2 1 UNK -0.2450 9 O1 3.7170 -2.0310 -0.0450 O.3 1 UNK -0.4645 10 C7 5.0210 -2.6690 -0.0610 C.3 1 UNK 0.0820 11 H -0.9191 1.8801 0.0220 H 1 UNK 0.0618 12 H1 -0.8853 -0.5309 0.0073 H 1 UNK 0.0618 13 H2 1.2166 -1.7129 -0.0183 H 1 UNK 0.0626 14 H3 3.2600 1.9641 -0.0183 H 1 UNK 0.0626 15 H4 1.1471 3.1258 0.0073 H 1 UNK 0.0618 16 H5 4.8980 -3.7319 -0.0660 H 1 UNK 0.0661 17 H6 5.5713 -2.3777 0.8092 H 1 UNK 0.0661 18 H7 5.5548 -2.3676 -0.9380 H 1 UNK 0.0661 @BOND 1 10 9 1 2 9 7 1 3 8 7 2 4 7 4 1 5 4 3 ar 6 4 5 ar 7 3 2 ar 8 5 6 ar 9 2 1 ar 10 6 1 ar 11 1 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 10 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF05587 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3790 0.0100 C.ar 1 UNK -0.0617 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0610 3 C2 1.2040 -0.6810 -0.0130 C.ar 1 UNK -0.0478 4 C3 2.4040 0.0340 -0.0210 C.ar 1 UNK 0.0590 5 C4 2.3770 1.4300 -0.0130 C.ar 1 UNK -0.0478 6 C5 1.1680 2.0940 0.0020 C.ar 1 UNK -0.0610 7 C6 3.6950 -0.6840 -0.0370 C.2 1 UNK 0.3392 8 O 4.7370 -0.0590 -0.0440 O.2 1 UNK -0.2450 9 O1 3.7170 -2.0310 -0.0450 O.3 1 UNK -0.4614 10 C7 5.0210 -2.6690 -0.0610 C.3 1 UNK 0.0900 11 C8 4.8450 -4.1890 -0.0670 C.3 1 UNK -0.0306 12 H -0.9191 1.8801 0.0220 H 1 UNK 0.0618 13 H1 -0.8853 -0.5309 0.0073 H 1 UNK 0.0618 14 H2 1.2166 -1.7129 -0.0183 H 1 UNK 0.0626 15 H3 3.2600 1.9641 -0.0183 H 1 UNK 0.0626 16 H4 1.1471 3.1258 0.0073 H 1 UNK 0.0618 17 H5 5.5545 -2.3682 -0.9384 H 1 UNK 0.0695 18 H6 5.5716 -2.3771 0.8088 H 1 UNK 0.0695 19 H7 4.2944 -4.4809 -0.9368 H 1 UNK 0.0262 20 H8 4.3115 -4.4897 0.8104 H 1 UNK 0.0262 21 H9 5.8060 -4.6593 -0.0788 H 1 UNK 0.0262 @BOND 1 11 10 1 2 10 9 1 3 9 7 1 4 8 7 2 5 7 4 1 6 4 3 ar 7 4 5 ar 8 3 2 ar 9 5 6 ar 10 2 1 ar 11 6 1 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 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF05588 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3790 0.0100 C.ar 1 UNK -0.0617 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0611 3 C2 1.2040 -0.6810 -0.0130 C.ar 1 UNK -0.0529 4 C3 2.4040 0.0340 -0.0210 C.ar 1 UNK -0.0027 5 C4 2.3770 1.4300 -0.0130 C.ar 1 UNK -0.0529 6 C5 1.1680 2.0940 0.0020 C.ar 1 UNK -0.0611 7 C6 3.6950 -0.6840 -0.0370 C.2 1 UNK 0.0717 8 O 4.7370 -0.0590 -0.0440 O.co2 1 UNK -0.5446 9 O1 3.7170 -2.0310 -0.0450 O.co2 1 UNK -0.5446 10 H -0.9191 1.8801 0.0220 H 1 UNK 0.0618 11 H1 -0.8853 -0.5309 0.0073 H 1 UNK 0.0618 12 H2 1.2166 -1.7129 -0.0183 H 1 UNK 0.0624 13 H3 3.2600 1.9641 -0.0183 H 1 UNK 0.0624 14 H4 1.1471 3.1258 0.0073 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 7 8 ar 9 7 9 ar 10 1 10 1 11 2 11 1 12 3 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF05589 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8600 4.1360 -0.0240 C.3 1 UNK 0.0400 2 O 5.5110 3.8070 -1.2530 O.3 1 UNK -0.3672 3 P 7.0080 4.2800 -1.6060 P.3 1 UNK 0.0010 4 H 3.8769 3.7136 -0.0169 H 1 UNK 0.0527 5 H1 4.7919 5.1997 0.0699 H 1 UNK 0.0527 6 H2 5.4238 3.7410 0.7951 H 1 UNK 0.0527 7 H3 7.3564 3.8096 -2.8557 H 1 UNK 0.0841 8 H4 7.8832 3.7774 -0.6649 H 1 UNK 0.0841 @BOND 1 3 2 1 2 2 1 1 3 1 4 1 4 1 5 1 5 1 6 1 6 3 7 1 7 3 8 1 @MOLECULE FDBF05590 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.8900 3.0670 -1.0210 O.3 1 UNK -0.3515 2 O1 5.5110 3.8070 -1.2530 O.3 1 UNK -0.3515 3 P 7.0080 4.2800 -1.6060 P.3 1 UNK 0.1511 4 H 8.8302 3.2451 -1.1795 H 1 UNK 0.2167 5 H1 4.8793 4.4738 -1.5646 H 1 UNK 0.2167 6 H2 7.3175 5.4713 -0.9819 H 1 UNK 0.1184 @BOND 1 3 2 1 2 3 1 1 3 1 4 1 4 2 5 1 5 3 6 1 @MOLECULE FDBF05591 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4540 3.5330 -0.0130 C.3 1 UNK -0.0413 2 C1 4.8600 4.1360 -0.0240 C.3 1 UNK 0.0484 3 O 5.5110 3.8070 -1.2530 O.3 1 UNK -0.3643 4 P 7.0080 4.2800 -1.6060 P.3 1 UNK 0.0013 5 H 2.9673 3.7797 0.9074 H 1 UNK 0.0252 6 H1 3.5214 2.4693 -0.1068 H 1 UNK 0.0252 7 H2 2.8900 3.9283 -0.8319 H 1 UNK 0.0252 8 H3 4.7924 5.1997 0.0700 H 1 UNK 0.0560 9 H4 5.4238 3.7402 0.7948 H 1 UNK 0.0560 10 H5 7.3564 3.8096 -2.8557 H 1 UNK 0.0841 11 H6 7.8832 3.7774 -0.6649 H 1 UNK 0.0841 @BOND 1 4 3 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 4 10 1 10 4 11 1 @MOLECULE FDBF05592 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8600 4.1360 -0.0240 C.3 1 UNK 0.0429 2 O 7.8900 3.0670 -1.0210 O.3 1 UNK -0.3514 3 O1 5.5110 3.8070 -1.2530 O.3 1 UNK -0.3386 4 P 7.0080 4.2800 -1.6060 P.3 1 UNK 0.1536 5 H 3.8769 3.7136 -0.0169 H 1 UNK 0.0528 6 H1 4.7919 5.1997 0.0699 H 1 UNK 0.0528 7 H2 5.4238 3.7410 0.7951 H 1 UNK 0.0528 8 H3 8.8302 3.2451 -1.1795 H 1 UNK 0.2167 9 H4 7.3175 5.4713 -0.9819 H 1 UNK 0.1185 @BOND 1 4 3 1 2 4 2 1 3 3 1 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 4 9 1 @MOLECULE FDBF05593 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8210 1.8350 -0.2510 C.3 1 UNK 0.0673 2 O 9.6480 0.8020 -1.2240 O.3 1 UNK -0.3928 3 O1 7.8900 3.0670 -1.0210 O.3 1 UNK -0.3928 4 C1 9.3010 3.1590 -0.8140 C.3 1 UNK 0.0673 5 H 10.8600 1.9317 -0.0145 H 1 UNK 0.0580 6 H1 9.2750 1.5854 0.6347 H 1 UNK 0.0580 7 H2 10.1429 1.0281 -2.0271 H 1 UNK 0.2095 8 H3 7.5602 3.9064 -1.3780 H 1 UNK 0.2095 9 H4 9.5092 3.9475 -0.1213 H 1 UNK 0.0580 10 H5 9.7855 3.3654 -1.7454 H 1 UNK 0.0580 @BOND 1 2 1 1 2 3 4 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 FDBF05594 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4540 3.5330 -0.0130 C.3 1 UNK 0.1126 2 C1 4.8600 4.1360 -0.0240 C.3 1 UNK 0.0783 3 C2 -0.0170 1.3790 0.0100 C.ar 1 UNK -0.0398 4 C3 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.0426 5 C4 1.2080 -0.6810 -0.0130 C.ar 1 UNK -0.0215 6 C5 2.3980 0.0230 -0.0210 C.ar 1 UNK 0.0839 7 C6 2.3800 1.4110 -0.0130 C.ar 1 UNK 0.1389 8 C7 1.1690 2.0880 0.0020 C.ar 1 UNK -0.0171 9 Cl 3.9110 -0.8260 -0.0400 Cl 1 UNK -0.0797 10 Cl1 -1.4900 -0.8910 0.0120 Cl 1 UNK -0.0835 11 O 3.5480 2.1070 -0.0210 O.3 1 UNK -0.4882 12 O1 5.5110 3.8070 -1.2530 O.3 1 UNK -0.3917 13 H 2.9187 3.8602 -0.8798 H 1 UNK 0.0720 14 H1 2.9358 3.8517 0.8672 H 1 UNK 0.0720 15 H2 4.7924 5.1997 0.0700 H 1 UNK 0.0591 16 H3 5.4238 3.7402 0.7948 H 1 UNK 0.0591 17 H4 -0.9181 1.8820 0.0220 H 1 UNK 0.0633 18 H5 1.2197 -1.7129 -0.0182 H 1 UNK 0.0648 19 H6 1.1540 3.1199 0.0072 H 1 UNK 0.0655 20 H7 5.0002 4.1657 -1.9956 H 1 UNK 0.2095 @BOND 1 12 2 1 2 9 6 1 3 2 1 1 4 6 5 ar 5 6 7 ar 6 11 1 1 7 11 7 1 8 5 4 ar 9 7 8 ar 10 4 3 ar 11 4 10 1 12 8 3 ar 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 5 18 1 19 8 19 1 20 12 20 1 @MOLECULE FDBF05595 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8210 1.8350 -0.2510 C.3 1 UNK -0.0412 2 O 7.8900 3.0670 -1.0210 O.3 1 UNK -0.3356 3 C1 9.3010 3.1590 -0.8140 C.3 1 UNK 0.0513 4 O1 5.5110 3.8070 -1.2530 O.3 1 UNK -0.3513 5 P 7.0080 4.2800 -1.6060 P.3 1 UNK 0.1538 6 H 10.8775 1.9037 -0.0960 H 1 UNK 0.0252 7 H1 9.6127 1.0465 -0.9437 H 1 UNK 0.0252 8 H2 9.3365 1.6287 0.6804 H 1 UNK 0.0252 9 H3 9.5092 3.9475 -0.1213 H 1 UNK 0.0561 10 H4 9.7855 3.3654 -1.7454 H 1 UNK 0.0561 11 H5 4.8793 4.4738 -1.5646 H 1 UNK 0.2167 12 H6 7.3175 5.4713 -0.9819 H 1 UNK 0.1185 @BOND 1 5 4 1 2 5 2 1 3 2 3 1 4 3 1 1 5 1 6 1 6 1 7 1 7 1 8 1 8 3 9 1 9 3 10 1 10 4 11 1 11 5 12 1 @MOLECULE FDBF05596 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.0790 4.0110 -3.1920 O.3 1 UNK -0.3385 2 C 8.1000 4.5570 -4.0290 C.3 1 UNK 0.0429 3 O1 7.8900 3.0670 -1.0210 O.3 1 UNK -0.3385 4 C1 9.3010 3.1590 -0.8140 C.3 1 UNK 0.0429 5 P 7.0080 4.2800 -1.6060 P.3 1 UNK 0.1560 6 H 7.9397 4.2419 -5.0389 H 1 UNK 0.0528 7 H1 9.0566 4.2126 -3.6955 H 1 UNK 0.0528 8 H2 8.0684 5.6254 -3.9794 H 1 UNK 0.0528 9 H3 9.6648 2.2331 -0.4201 H 1 UNK 0.0528 10 H4 9.5092 3.9476 -0.1214 H 1 UNK 0.0528 11 H5 9.7854 3.3652 -1.7455 H 1 UNK 0.0528 12 H6 5.7084 4.2226 -1.1454 H 1 UNK 0.1187 @BOND 1 2 1 1 2 1 5 1 3 5 3 1 4 3 4 1 5 2 6 1 6 2 7 1 7 2 8 1 8 4 9 1 9 4 10 1 10 4 11 1 11 5 12 1 @MOLECULE FDBF05597 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 9.8210 1.8350 -0.2510 C.3 1 UNK 0.0679 2 O 9.6480 0.8020 -1.2240 O.3 1 UNK -0.3927 3 O1 7.8900 3.0670 -1.0210 O.3 1 UNK -0.3618 4 C1 9.3010 3.1590 -0.8140 C.3 1 UNK 0.0743 5 P 7.0080 4.2800 -1.6060 P.3 1 UNK 0.0015 6 H 10.8600 1.9317 -0.0145 H 1 UNK 0.0580 7 H1 9.2750 1.5854 0.6347 H 1 UNK 0.0580 8 H2 10.1429 1.0281 -2.0271 H 1 UNK 0.2095 9 H3 9.5092 3.9475 -0.1213 H 1 UNK 0.0586 10 H4 9.7855 3.3654 -1.7454 H 1 UNK 0.0586 11 H5 5.6872 3.8893 -1.6905 H 1 UNK 0.0841 12 H6 7.4685 4.6197 -2.8618 H 1 UNK 0.0841 @BOND 1 5 3 1 2 2 1 1 3 3 4 1 4 4 1 1 5 1 6 1 6 1 7 1 7 2 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF05598 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4540 3.5330 -0.0130 C.3 1 UNK 0.0680 2 C1 4.8600 4.1360 -0.0240 C.3 1 UNK 0.0772 3 O 3.5480 2.1070 -0.0210 O.3 1 UNK -0.3927 4 O1 7.8900 3.0670 -1.0210 O.3 1 UNK -0.3513 5 O2 5.5110 3.8070 -1.2530 O.3 1 UNK -0.3330 6 P 7.0080 4.2800 -1.6060 P.3 1 UNK 0.1539 7 H 2.9187 3.8602 -0.8798 H 1 UNK 0.0580 8 H1 2.9358 3.8517 0.8672 H 1 UNK 0.0580 9 H2 4.7924 5.1997 0.0700 H 1 UNK 0.0587 10 H3 5.4238 3.7402 0.7948 H 1 UNK 0.0587 11 H4 4.0178 1.8184 -0.8190 H 1 UNK 0.2095 12 H5 8.8302 3.2451 -1.1795 H 1 UNK 0.2167 13 H6 7.3175 5.4713 -0.9819 H 1 UNK 0.1185 @BOND 1 6 5 1 2 6 4 1 3 5 2 1 4 2 1 1 5 3 1 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 6 13 1 @MOLECULE FDBF05599 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4540 3.5330 -0.0130 C.3 1 UNK -0.0412 2 C1 4.8600 4.1360 -0.0240 C.3 1 UNK 0.0513 3 O 7.8900 3.0670 -1.0210 O.3 1 UNK -0.3385 4 C2 9.3010 3.1590 -0.8140 C.3 1 UNK 0.0429 5 O1 5.5110 3.8070 -1.2530 O.3 1 UNK -0.3355 6 P 7.0080 4.2800 -1.6060 P.3 1 UNK 0.1563 7 H 2.9673 3.7797 0.9074 H 1 UNK 0.0252 8 H1 3.5214 2.4693 -0.1068 H 1 UNK 0.0252 9 H2 2.8900 3.9283 -0.8319 H 1 UNK 0.0252 10 H3 4.7924 5.1997 0.0700 H 1 UNK 0.0561 11 H4 5.4238 3.7402 0.7948 H 1 UNK 0.0561 12 H5 9.6648 2.2331 -0.4201 H 1 UNK 0.0528 13 H6 9.5092 3.9476 -0.1214 H 1 UNK 0.0528 14 H7 9.7854 3.3652 -1.7455 H 1 UNK 0.0528 15 H8 7.3175 5.4713 -0.9819 H 1 UNK 0.1187 @BOND 1 6 5 1 2 6 3 1 3 5 2 1 4 3 4 1 5 2 1 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 4 13 1 13 4 14 1 14 6 15 1 @MOLECULE FDBF05600 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.0790 4.0110 -3.1920 O.3 1 UNK -0.3277 2 C 4.8600 4.1360 -0.0240 C.3 1 UNK 0.0452 3 O1 7.8900 3.0670 -1.0210 O.3 1 UNK -0.3151 4 C1 9.3010 3.1590 -0.8140 C.3 1 UNK 0.0452 5 O2 5.5110 3.8070 -1.2530 O.3 1 UNK -0.3151 6 P 7.0080 4.2800 -1.6060 P.3 1 UNK 0.3313 7 H 6.5724 4.6939 -3.6588 H 1 UNK 0.2192 8 H1 3.8769 3.7136 -0.0169 H 1 UNK 0.0528 9 H2 4.7919 5.1997 0.0699 H 1 UNK 0.0528 10 H3 5.4238 3.7410 0.7951 H 1 UNK 0.0528 11 H4 9.6648 2.2331 -0.4201 H 1 UNK 0.0528 12 H5 9.5092 3.9476 -0.1214 H 1 UNK 0.0528 13 H6 9.7854 3.3652 -1.7455 H 1 UNK 0.0528 @BOND 1 1 6 1 2 6 5 1 3 6 3 1 4 5 2 1 5 3 4 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 4 11 1 11 4 12 1 12 4 13 1 @MOLECULE FDBF05601 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4540 3.5330 -0.0130 C.3 1 UNK -0.0411 2 C1 4.8600 4.1360 -0.0240 C.3 1 UNK 0.0536 3 O 7.8900 3.0670 -1.0210 O.3 1 UNK -0.3151 4 C2 9.3010 3.1590 -0.8140 C.3 1 UNK 0.0452 5 O1 5.5110 3.8070 -1.2530 O.3 1 UNK -0.3120 6 P 7.0080 4.2800 -1.6060 P.3 1 UNK 0.3315 7 O2 7.0790 4.0110 -3.1920 O.3 1 UNK -0.3277 8 H 2.9673 3.7797 0.9074 H 1 UNK 0.0252 9 H1 3.5214 2.4693 -0.1068 H 1 UNK 0.0252 10 H2 2.8900 3.9283 -0.8319 H 1 UNK 0.0252 11 H3 4.7924 5.1997 0.0700 H 1 UNK 0.0562 12 H4 5.4238 3.7402 0.7948 H 1 UNK 0.0562 13 H5 9.6648 2.2331 -0.4201 H 1 UNK 0.0528 14 H6 9.5092 3.9476 -0.1214 H 1 UNK 0.0528 15 H7 9.7854 3.3652 -1.7455 H 1 UNK 0.0528 16 H8 6.5724 4.6939 -3.6588 H 1 UNK 0.2192 @BOND 1 7 6 1 2 6 5 1 3 6 3 1 4 5 2 1 5 3 4 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 4 13 1 13 4 14 1 14 4 15 1 15 7 16 1 @MOLECULE FDBF05602 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4540 3.5330 -0.0130 C.3 1 UNK -0.0411 2 C1 4.8600 4.1360 -0.0240 C.3 1 UNK 0.0536 3 O 7.8900 3.0670 -1.0210 O.3 1 UNK -0.3277 4 O1 5.5110 3.8070 -1.2530 O.3 1 UNK -0.3120 5 P 7.0080 4.2800 -1.6060 P.3 1 UNK 0.3315 6 O2 7.0790 4.0110 -3.1920 O.3 1 UNK -0.3151 7 C2 8.1000 4.5570 -4.0290 C.3 1 UNK 0.0452 8 H 2.9673 3.7797 0.9074 H 1 UNK 0.0252 9 H1 3.5214 2.4693 -0.1068 H 1 UNK 0.0252 10 H2 2.8900 3.9283 -0.8319 H 1 UNK 0.0252 11 H3 4.7924 5.1997 0.0700 H 1 UNK 0.0562 12 H4 5.4238 3.7402 0.7948 H 1 UNK 0.0562 13 H5 8.8302 3.2451 -1.1795 H 1 UNK 0.2192 14 H6 7.9397 4.2419 -5.0389 H 1 UNK 0.0528 15 H7 9.0566 4.2126 -3.6955 H 1 UNK 0.0528 16 H8 8.0684 5.6254 -3.9794 H 1 UNK 0.0528 @BOND 1 7 6 1 2 6 5 1 3 5 4 1 4 5 3 1 5 4 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 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF05603 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8600 4.1360 -0.0240 C.3 1 UNK 0.0452 2 O 7.8900 3.0670 -1.0210 O.3 1 UNK -0.3149 3 C1 9.3010 3.1590 -0.8140 C.3 1 UNK 0.0452 4 O1 5.5110 3.8070 -1.2530 O.3 1 UNK -0.3149 5 P 7.0080 4.2800 -1.6060 P.3 1 UNK 0.3337 6 O2 7.0790 4.0110 -3.1920 O.3 1 UNK -0.3149 7 C2 8.1000 4.5570 -4.0290 C.3 1 UNK 0.0452 8 H 3.8769 3.7136 -0.0169 H 1 UNK 0.0528 9 H1 4.7919 5.1997 0.0699 H 1 UNK 0.0528 10 H2 5.4238 3.7410 0.7951 H 1 UNK 0.0528 11 H3 9.6648 2.2331 -0.4201 H 1 UNK 0.0528 12 H4 9.5092 3.9476 -0.1214 H 1 UNK 0.0528 13 H5 9.7854 3.3652 -1.7455 H 1 UNK 0.0528 14 H6 7.9397 4.2419 -5.0389 H 1 UNK 0.0528 15 H7 9.0566 4.2126 -3.6955 H 1 UNK 0.0528 16 H8 8.0684 5.6254 -3.9794 H 1 UNK 0.0528 @BOND 1 7 6 1 2 6 5 1 3 5 4 1 4 5 2 1 5 4 1 1 6 2 3 1 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 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF05604 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3830 0.0100 C.ar 1 UNK -0.0187 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.1183 3 C2 1.2140 -0.6800 -0.0140 C.ar 1 UNK -0.0004 4 C3 2.4000 0.0300 -0.0220 C.ar 1 UNK 0.0627 5 C4 2.3780 1.4150 -0.0130 C.ar 1 UNK 0.0595 6 C5 1.1710 2.0900 0.0020 C.ar 1 UNK -0.0385 7 Cl 3.8680 2.3050 -0.0240 Cl 1 UNK -0.0820 8 Cl1 3.9160 -0.8140 -0.0420 Cl 1 UNK -0.0819 9 O -1.1650 -0.7000 0.0090 O.3 1 UNK -0.5067 10 H -0.9175 1.8869 0.0219 H 1 UNK 0.0654 11 H1 1.2298 -1.7119 -0.0199 H 1 UNK 0.0669 12 H2 1.1572 3.1219 0.0072 H 1 UNK 0.0634 13 H3 -1.1518 -1.6369 0.0036 H 1 UNK 0.2921 @BOND 1 8 4 1 2 7 5 1 3 4 3 ar 4 4 5 ar 5 3 2 ar 6 5 6 ar 7 2 9 1 8 2 1 ar 9 6 1 ar 10 1 10 1 11 3 11 1 12 6 12 1 13 9 13 1 @MOLECULE FDBF05605 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5490 2.1050 -0.0210 O.3 1 UNK -0.5068 2 C -0.0170 1.3790 0.0100 C.ar 1 UNK -0.0399 3 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.0412 4 C2 1.2090 -0.6810 -0.0130 C.ar 1 UNK -0.0399 5 C3 2.3970 0.0230 -0.0210 C.ar 1 UNK -0.0188 6 C4 2.3800 1.4100 -0.0130 C.ar 1 UNK 0.1169 7 C5 1.1700 2.0870 0.0020 C.ar 1 UNK -0.0188 8 Cl -1.4900 -0.8910 0.0110 Cl 1 UNK -0.0835 9 H 4.3663 1.6469 -0.0311 H 1 UNK 0.2921 10 H1 -0.9178 1.8824 0.0219 H 1 UNK 0.0633 11 H2 1.2212 -1.7129 -0.0182 H 1 UNK 0.0633 12 H3 3.2967 -0.4824 -0.0329 H 1 UNK 0.0654 13 H4 1.1557 3.1189 0.0072 H 1 UNK 0.0654 @BOND 1 1 6 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 6 7 ar 6 3 2 ar 7 3 8 1 8 7 2 ar 9 1 9 1 10 2 10 1 11 4 11 1 12 5 12 1 13 7 13 1 @MOLECULE FDBF05606 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3790 0.0100 C.ar 1 UNK -0.0434 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.0410 3 C2 1.2090 -0.6810 -0.0130 C.ar 1 UNK -0.0434 4 C3 2.3970 0.0230 -0.0210 C.ar 1 UNK -0.0604 5 C4 2.3800 1.4100 -0.0130 C.ar 1 UNK -0.0617 6 C5 1.1700 2.0870 0.0020 C.ar 1 UNK -0.0604 7 Cl -1.4900 -0.8910 0.0110 Cl 1 UNK -0.0835 8 H -0.9178 1.8824 0.0219 H 1 UNK 0.0632 9 H1 1.2212 -1.7129 -0.0182 H 1 UNK 0.0632 10 H2 3.2967 -0.4824 -0.0329 H 1 UNK 0.0618 11 H3 3.2670 1.9375 -0.0182 H 1 UNK 0.0618 12 H4 1.1557 3.1189 0.0072 H 1 UNK 0.0618 @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 1 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF05607 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6000 4.1180 -0.0010 C.ar 1 UNK 0.1202 2 C1 2.6550 5.5040 0.0060 C.ar 1 UNK -0.0186 3 C2 3.8780 6.1460 0.0050 C.ar 1 UNK -0.0399 4 C3 5.0480 5.4070 -0.0170 C.ar 1 UNK 0.0412 5 C4 4.9950 4.0250 -0.0300 C.ar 1 UNK -0.0399 6 C5 3.7740 3.3790 -0.0220 C.ar 1 UNK -0.0186 7 Cl 6.5840 6.2160 -0.0260 Cl 1 UNK -0.0835 8 C6 1.4170 2.0550 -0.0000 C.3 1 UNK 0.0788 9 O 1.3970 3.4840 0.0070 O.3 1 UNK -0.4951 10 H 1.7826 6.0552 0.0120 H 1 UNK 0.0654 11 H1 3.9194 7.1771 0.0207 H 1 UNK 0.0633 12 H2 5.8686 3.4758 -0.0457 H 1 UNK 0.0633 13 H3 3.7351 2.3478 -0.0316 H 1 UNK 0.0654 14 H4 0.4133 1.6842 0.0074 H 1 UNK 0.0660 15 H5 1.9343 1.7013 0.8673 H 1 UNK 0.0660 16 H6 1.9183 1.7096 -0.8799 H 1 UNK 0.0660 @BOND 1 5 6 ar 2 5 4 ar 3 7 4 1 4 6 1 ar 5 4 3 ar 6 1 2 ar 7 1 9 1 8 8 9 1 9 3 2 ar 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 @MOLECULE FDBF05608 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6000 4.1180 -0.0010 C.ar 1 UNK 0.1206 2 C1 2.6550 5.5040 0.0060 C.ar 1 UNK -0.0186 3 C2 3.8780 6.1460 0.0050 C.ar 1 UNK -0.0399 4 C3 5.0480 5.4070 -0.0170 C.ar 1 UNK 0.0412 5 C4 4.9950 4.0250 -0.0300 C.ar 1 UNK -0.0399 6 C5 3.7740 3.3790 -0.0220 C.ar 1 UNK -0.0186 7 Cl 6.5840 6.2160 -0.0260 Cl 1 UNK -0.0835 8 C6 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0307 9 C7 1.4170 2.0550 -0.0000 C.3 1 UNK 0.0868 10 O 1.3970 3.4840 0.0070 O.3 1 UNK -0.4922 11 H 1.7826 6.0552 0.0120 H 1 UNK 0.0654 12 H1 3.9194 7.1771 0.0207 H 1 UNK 0.0633 13 H2 5.8686 3.4758 -0.0457 H 1 UNK 0.0633 14 H3 3.7351 2.3478 -0.0316 H 1 UNK 0.0654 15 H4 -0.0050 0.4561 0.0048 H 1 UNK 0.0262 16 H5 -0.5356 1.8802 -0.8575 H 1 UNK 0.0262 17 H6 -0.5204 1.8718 0.8897 H 1 UNK 0.0262 18 H7 1.9338 1.7010 0.8675 H 1 UNK 0.0694 19 H8 1.9190 1.7091 -0.8793 H 1 UNK 0.0694 @BOND 1 5 6 ar 2 5 4 ar 3 7 4 1 4 6 1 ar 5 4 3 ar 6 1 2 ar 7 1 10 1 8 9 10 1 9 9 8 1 10 3 2 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 @MOLECULE FDBF05609 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0310 1.5170 0.0030 C.3 1 UNK -0.0336 2 C1 0.0000 -0.0130 -0.0000 C.3 1 UNK 0.0915 3 C2 0.7100 -0.4980 -1.2380 C.2 1 UNK 0.0699 4 O 1.7560 -1.0950 -1.1390 O.co2 1 UNK -0.5472 5 O1 0.1810 -0.2660 -2.4490 O.co2 1 UNK -0.5472 6 O2 0.6930 -0.4770 1.1600 O.3 1 UNK -0.3863 7 H -0.5499 1.8649 -0.8656 H 1 UNK 0.0258 8 H1 0.9703 1.8940 -0.0049 H 1 UNK 0.0258 9 H2 -0.5351 1.8618 0.8816 H 1 UNK 0.0258 10 H3 -1.0010 -0.3909 0.0080 H 1 UNK 0.0652 11 H4 1.6005 -0.1346 1.1530 H 1 UNK 0.2103 @BOND 1 5 3 ar 2 3 4 ar 3 3 2 1 4 2 1 1 5 2 6 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 6 11 1 @MOLECULE FDBF05610 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4630 1.4780 -0.4810 C.3 1 UNK -0.0002 2 N 3.1570 0.0550 -0.6510 N.am 1 UNK -0.3209 3 C1 3.6710 -0.8510 0.2030 C.2 1 UNK 0.1997 4 O 4.3150 -0.4830 1.1630 O.2 1 UNK -0.2795 5 H 2.9714 2.0424 -1.2457 H 1 UNK 0.0426 6 H1 4.5203 1.6264 -0.5521 H 1 UNK 0.0426 7 H2 3.1208 1.8042 0.4789 H 1 UNK 0.0426 8 H3 2.5758 -0.2388 -1.3893 H 1 UNK 0.1481 9 H4 3.5169 -1.8584 0.0406 H 1 UNK 0.1251 @BOND 1 2 1 1 2 2 3 am 3 3 4 2 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 @MOLECULE FDBF05611 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4630 1.4780 -0.4810 C.3 1 UNK 0.0001 2 N 3.1570 0.0550 -0.6510 N.am 1 UNK -0.3174 3 C1 3.6710 -0.8510 0.2030 C.2 1 UNK 0.2275 4 O 4.3150 -0.4830 1.1630 O.2 1 UNK -0.2745 5 C2 3.4470 -2.3220 -0.0340 C.3 1 UNK 0.0988 6 Cl 4.2530 -3.2720 1.2700 Cl 1 UNK -0.1156 7 H 2.9714 2.0424 -1.2457 H 1 UNK 0.0426 8 H1 4.5203 1.6264 -0.5521 H 1 UNK 0.0426 9 H2 3.1208 1.8042 0.4789 H 1 UNK 0.0426 10 H3 2.5758 -0.2388 -1.3893 H 1 UNK 0.1484 11 H4 3.8593 -2.5971 -0.9823 H 1 UNK 0.0525 12 H5 2.3970 -2.5280 -0.0277 H 1 UNK 0.0525 @BOND 1 2 1 1 2 2 3 am 3 5 3 1 4 5 6 1 5 3 4 2 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF05612 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4630 1.4780 -0.4810 C.3 1 UNK 0.0364 2 C1 3.1940 1.7050 1.8900 C.3 1 UNK 0.0445 3 C2 2.3720 2.4440 2.9480 C.3 1 UNK -0.0416 4 O 2.6810 2.0090 0.5910 O.3 1 UNK -0.3832 5 H 3.0165 1.7469 -1.4155 H 1 UNK 0.0523 6 H1 3.5036 0.4119 -0.3988 H 1 UNK 0.0523 7 H2 4.4543 1.8776 -0.4313 H 1 UNK 0.0523 8 H3 4.2162 2.0152 1.9515 H 1 UNK 0.0557 9 H4 3.1307 0.6507 2.0610 H 1 UNK 0.0557 10 H5 2.4355 3.4983 2.7767 H 1 UNK 0.0252 11 H6 2.7558 2.2169 3.9206 H 1 UNK 0.0252 12 H7 1.3499 2.1336 2.8865 H 1 UNK 0.0252 @BOND 1 1 4 1 2 4 2 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 @MOLECULE FDBF05613 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9750 -0.5670 -1.4790 C.ar 1 UNK -0.0400 2 C1 2.3300 -0.3620 -1.7000 C.ar 1 UNK 0.0386 3 C2 2.8660 -0.5820 -2.9620 C.ar 1 UNK -0.0291 4 C3 2.0480 -0.9940 -3.9960 C.ar 1 UNK -0.0571 5 C4 0.6970 -1.1920 -3.7730 C.ar 1 UNK -0.0614 6 C5 0.1620 -0.9780 -2.5170 C.ar 1 UNK -0.0600 7 C6 4.3380 -0.3670 -3.2060 C.3 1 UNK -0.0379 8 C7 3.4630 1.4780 -0.4810 C.3 1 UNK 0.0080 9 N 3.1570 0.0550 -0.6510 N.am 1 UNK -0.2768 10 C8 3.6710 -0.8510 0.2030 C.2 1 UNK 0.2065 11 O 4.3150 -0.4830 1.1630 O.2 1 UNK -0.2790 12 H 0.5756 -0.4125 -0.5401 H 1 UNK 0.0636 13 H1 2.4447 -1.1542 -4.9351 H 1 UNK 0.0621 14 H2 0.0873 -1.5003 -4.5465 H 1 UNK 0.0618 15 H3 -0.8464 -1.1255 -2.3544 H 1 UNK 0.0618 16 H4 4.5655 -0.5842 -4.2287 H 1 UNK 0.0278 17 H5 4.9034 -1.0151 -2.5694 H 1 UNK 0.0278 18 H6 4.5899 0.6509 -2.9930 H 1 UNK 0.0278 19 H7 2.9714 2.0424 -1.2457 H 1 UNK 0.0432 20 H8 4.5203 1.6264 -0.5521 H 1 UNK 0.0432 21 H9 3.1208 1.8042 0.4789 H 1 UNK 0.0432 22 H10 3.5169 -1.8584 0.0406 H 1 UNK 0.1257 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 7 3 1 5 3 2 ar 6 6 1 ar 7 2 1 ar 8 2 9 1 9 9 8 1 10 9 10 am 11 10 11 2 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 FDBF05614 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4630 1.4780 -0.4810 C.3 1 UNK 0.1098 2 N 3.1570 0.0550 -0.6510 N.am 1 UNK -0.2954 3 C1 3.6710 -0.8510 0.2030 C.2 1 UNK 0.2016 4 O 4.3150 -0.4830 1.1630 O.2 1 UNK -0.2795 5 O1 2.6810 2.0090 0.5910 O.3 1 UNK -0.3772 6 H 3.2325 2.0028 -1.3845 H 1 UNK 0.0767 7 H1 4.5025 1.5947 -0.2559 H 1 UNK 0.0767 8 H2 2.5758 -0.2388 -1.3893 H 1 UNK 0.1506 9 H3 3.5169 -1.8584 0.0406 H 1 UNK 0.1252 10 H4 1.7386 1.9032 0.3870 H 1 UNK 0.2114 @BOND 1 2 1 1 2 2 3 am 3 1 5 1 4 3 4 2 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 5 10 1 @MOLECULE FDBF05615 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9750 -0.5670 -1.4790 C.ar 1 UNK -0.0260 2 C1 2.3300 -0.3620 -1.7000 C.ar 1 UNK 0.0418 3 C2 2.8660 -0.5820 -2.9620 C.ar 1 UNK -0.0288 4 C3 2.0480 -0.9940 -3.9960 C.ar 1 UNK -0.0571 5 C4 0.6970 -1.1920 -3.7730 C.ar 1 UNK -0.0611 6 C5 0.1620 -0.9780 -2.5170 C.ar 1 UNK -0.0568 7 C6 4.3380 -0.3670 -3.2060 C.3 1 UNK -0.0379 8 C7 -0.0890 1.1150 0.0010 C.3 1 UNK -0.0612 9 C8 0.3910 -0.3340 -0.1090 C.3 1 UNK -0.0288 10 C9 3.4630 1.4780 -0.4810 C.3 1 UNK 0.0081 11 N 3.1570 0.0550 -0.6510 N.am 1 UNK -0.2765 12 C10 3.6710 -0.8510 0.2030 C.2 1 UNK 0.2065 13 O 4.3150 -0.4830 1.1630 O.2 1 UNK -0.2790 14 H 2.4447 -1.1542 -4.9351 H 1 UNK 0.0621 15 H1 0.0873 -1.5003 -4.5465 H 1 UNK 0.0618 16 H2 -0.8464 -1.1255 -2.3544 H 1 UNK 0.0621 17 H3 4.5655 -0.5842 -4.2287 H 1 UNK 0.0278 18 H4 4.9034 -1.0151 -2.5694 H 1 UNK 0.0278 19 H5 4.5899 0.6509 -2.9930 H 1 UNK 0.0278 20 H6 -0.5036 1.2805 0.9734 H 1 UNK 0.0233 21 H7 -0.8366 1.3004 -0.7417 H 1 UNK 0.0233 22 H8 0.7375 1.7771 -0.1518 H 1 UNK 0.0233 23 H9 1.1386 -0.5195 0.6337 H 1 UNK 0.0311 24 H10 -0.4355 -0.9962 0.0438 H 1 UNK 0.0311 25 H11 2.9714 2.0424 -1.2457 H 1 UNK 0.0432 26 H12 4.5203 1.6264 -0.5521 H 1 UNK 0.0432 27 H13 3.1208 1.8042 0.4789 H 1 UNK 0.0432 28 H14 3.5169 -1.8584 0.0406 H 1 UNK 0.1257 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 7 3 1 5 3 2 ar 6 6 1 ar 7 2 1 ar 8 2 11 1 9 1 9 1 10 11 10 1 11 11 12 am 12 9 8 1 13 12 13 2 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 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 @MOLECULE FDBF05616 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9750 -0.5670 -1.4790 C.ar 1 UNK -0.0399 2 C1 2.3300 -0.3620 -1.7000 C.ar 1 UNK 0.0411 3 C2 2.8660 -0.5820 -2.9620 C.ar 1 UNK -0.0290 4 C3 2.0480 -0.9940 -3.9960 C.ar 1 UNK -0.0571 5 C4 0.6970 -1.1920 -3.7730 C.ar 1 UNK -0.0614 6 C5 0.1620 -0.9780 -2.5170 C.ar 1 UNK -0.0600 7 C6 4.3380 -0.3670 -3.2060 C.3 1 UNK -0.0379 8 C7 3.4630 1.4780 -0.4810 C.3 1 UNK 0.1169 9 N 3.1570 0.0550 -0.6510 N.am 1 UNK -0.2502 10 C8 3.6710 -0.8510 0.2030 C.2 1 UNK 0.2085 11 O 4.3150 -0.4830 1.1630 O.2 1 UNK -0.2789 12 O1 2.6810 2.0090 0.5910 O.3 1 UNK -0.3766 13 H 0.5756 -0.4125 -0.5401 H 1 UNK 0.0636 14 H1 2.4447 -1.1542 -4.9351 H 1 UNK 0.0621 15 H2 0.0873 -1.5003 -4.5465 H 1 UNK 0.0618 16 H3 -0.8464 -1.1255 -2.3544 H 1 UNK 0.0618 17 H4 4.5655 -0.5842 -4.2287 H 1 UNK 0.0278 18 H5 4.9034 -1.0151 -2.5694 H 1 UNK 0.0278 19 H6 4.5899 0.6509 -2.9930 H 1 UNK 0.0278 20 H7 3.2325 2.0028 -1.3845 H 1 UNK 0.0773 21 H8 4.5025 1.5947 -0.2559 H 1 UNK 0.0773 22 H9 3.5169 -1.8584 0.0406 H 1 UNK 0.1257 23 H10 1.7386 1.9032 0.3870 H 1 UNK 0.2115 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 7 3 1 5 3 2 ar 6 6 1 ar 7 2 1 ar 8 2 9 1 9 9 8 1 10 9 10 am 11 8 12 1 12 10 11 2 13 1 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 10 22 1 23 12 23 1 @MOLECULE FDBF05617 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9750 -0.5670 -1.4790 C.ar 1 UNK -0.0400 2 C1 2.3300 -0.3620 -1.7000 C.ar 1 UNK 0.0389 3 C2 2.8660 -0.5820 -2.9620 C.ar 1 UNK -0.0291 4 C3 2.0480 -0.9940 -3.9960 C.ar 1 UNK -0.0571 5 C4 0.6970 -1.1920 -3.7730 C.ar 1 UNK -0.0614 6 C5 0.1620 -0.9780 -2.5170 C.ar 1 UNK -0.0600 7 C6 4.3380 -0.3670 -3.2060 C.3 1 UNK -0.0379 8 C7 3.4630 1.4780 -0.4810 C.3 1 UNK 0.0083 9 N 3.1570 0.0550 -0.6510 N.am 1 UNK -0.2733 10 C8 3.6710 -0.8510 0.2030 C.2 1 UNK 0.2342 11 O 4.3150 -0.4830 1.1630 O.2 1 UNK -0.2740 12 C9 3.4470 -2.3220 -0.0340 C.3 1 UNK 0.0994 13 Cl 4.2530 -3.2720 1.2700 Cl 1 UNK -0.1156 14 H 0.5756 -0.4125 -0.5401 H 1 UNK 0.0636 15 H1 2.4447 -1.1542 -4.9351 H 1 UNK 0.0621 16 H2 0.0873 -1.5003 -4.5465 H 1 UNK 0.0618 17 H3 -0.8464 -1.1255 -2.3544 H 1 UNK 0.0618 18 H4 4.5655 -0.5842 -4.2287 H 1 UNK 0.0278 19 H5 4.9034 -1.0151 -2.5694 H 1 UNK 0.0278 20 H6 4.5899 0.6509 -2.9930 H 1 UNK 0.0278 21 H7 2.9714 2.0424 -1.2457 H 1 UNK 0.0433 22 H8 4.5203 1.6264 -0.5521 H 1 UNK 0.0433 23 H9 3.1208 1.8042 0.4789 H 1 UNK 0.0433 24 H10 3.8593 -2.5971 -0.9823 H 1 UNK 0.0525 25 H11 2.3970 -2.5280 -0.0277 H 1 UNK 0.0525 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 7 3 1 5 3 2 ar 6 6 1 ar 7 2 1 ar 8 2 9 1 9 9 8 1 10 9 10 am 11 12 10 1 12 12 13 1 13 10 11 2 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 7 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF05618 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4630 1.4780 -0.4810 C.3 1 UNK 0.1129 2 N 3.1570 0.0550 -0.6510 N.am 1 UNK -0.2952 3 C1 3.6710 -0.8510 0.2030 C.2 1 UNK 0.2016 4 O 4.3150 -0.4830 1.1630 O.2 1 UNK -0.2795 5 C2 3.1940 1.7050 1.8900 C.3 1 UNK 0.0468 6 C3 2.3720 2.4440 2.9480 C.3 1 UNK -0.0415 7 O1 2.6810 2.0090 0.5910 O.3 1 UNK -0.3618 8 H 3.2325 2.0028 -1.3845 H 1 UNK 0.0769 9 H1 4.5025 1.5947 -0.2559 H 1 UNK 0.0769 10 H2 2.5758 -0.2388 -1.3893 H 1 UNK 0.1506 11 H3 3.5169 -1.8584 0.0406 H 1 UNK 0.1252 12 H4 4.2162 2.0152 1.9515 H 1 UNK 0.0558 13 H5 3.1307 0.6507 2.0610 H 1 UNK 0.0558 14 H6 2.4355 3.4983 2.7767 H 1 UNK 0.0252 15 H7 2.7558 2.2169 3.9206 H 1 UNK 0.0252 16 H8 1.3499 2.1336 2.8865 H 1 UNK 0.0252 @BOND 1 2 1 1 2 2 3 am 3 1 7 1 4 3 4 2 5 7 5 1 6 5 6 1 7 1 8 1 8 1 9 1 9 2 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 FDBF05619 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4630 1.4780 -0.4810 C.3 1 UNK 0.1100 2 N 3.1570 0.0550 -0.6510 N.am 1 UNK -0.2918 3 C1 3.6710 -0.8510 0.2030 C.2 1 UNK 0.2293 4 O 4.3150 -0.4830 1.1630 O.2 1 UNK -0.2745 5 O1 2.6810 2.0090 0.5910 O.3 1 UNK -0.3771 6 C2 3.4470 -2.3220 -0.0340 C.3 1 UNK 0.0989 7 Cl 4.2530 -3.2720 1.2700 Cl 1 UNK -0.1156 8 H 3.2325 2.0028 -1.3845 H 1 UNK 0.0767 9 H1 4.5025 1.5947 -0.2559 H 1 UNK 0.0767 10 H2 2.5758 -0.2388 -1.3893 H 1 UNK 0.1509 11 H3 1.7386 1.9032 0.3870 H 1 UNK 0.2114 12 H4 3.8593 -2.5971 -0.9823 H 1 UNK 0.0525 13 H5 2.3970 -2.5280 -0.0277 H 1 UNK 0.0525 @BOND 1 2 1 1 2 2 3 am 3 1 5 1 4 6 3 1 5 6 7 1 6 3 4 2 7 1 8 1 8 1 9 1 9 2 10 1 10 5 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF05620 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5070 2.1090 0.0430 O.3 1 UNK -0.5053 2 C 3.0570 1.4130 -3.4990 C.ar 1 UNK -0.0582 3 C1 2.9170 0.0380 -3.4770 C.ar 1 UNK -0.0602 4 C2 2.9750 -0.6450 -2.2760 C.ar 1 UNK -0.0398 5 C3 3.1720 0.0450 -1.0950 C.ar 1 UNK 0.0823 6 C4 3.3130 1.4270 -1.1160 C.ar 1 UNK 0.1351 7 C5 3.2550 2.1090 -2.3220 C.ar 1 UNK -0.0187 8 Cl 3.2450 -0.8130 0.4120 Cl 1 UNK -0.0798 9 H 3.6020 3.0410 0.0279 H 1 UNK 0.2922 10 H1 3.0135 1.9207 -4.3964 H 1 UNK 0.0619 11 H2 2.7691 -0.4793 -4.3576 H 1 UNK 0.0618 12 H3 2.8710 -1.6716 -2.2616 H 1 UNK 0.0633 13 H4 3.3596 3.1355 -2.3404 H 1 UNK 0.0654 @BOND 1 2 3 ar 2 2 7 ar 3 3 4 ar 4 7 6 ar 5 4 5 ar 6 6 5 ar 7 6 1 1 8 5 8 1 9 1 9 1 10 2 10 1 11 3 11 1 12 4 12 1 13 7 13 1 @MOLECULE FDBF05621 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7020 -0.7170 -4.7630 C.3 1 UNK 0.3800 2 F 1.3300 -0.8160 -5.0210 F 1 UNK -0.1738 3 F1 3.3270 -0.0370 -5.8140 F 1 UNK -0.1738 4 F2 3.2480 -2.0000 -4.6470 F 1 UNK -0.1738 5 H 2.8555 -0.1800 -3.8503 H 1 UNK 0.1412 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF05622 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.8390 -0.6760 -0.2700 O.3 1 UNK -0.5068 2 C 0.7380 1.8210 0.8120 C.ar 1 UNK -0.0615 3 C1 0.9090 1.4670 -0.5140 C.ar 1 UNK -0.0583 4 C2 1.9460 0.6310 -0.8790 C.ar 1 UNK -0.0202 5 C3 2.8170 0.1470 0.0860 C.ar 1 UNK 0.1169 6 C4 2.6440 0.5030 1.4160 C.ar 1 UNK -0.0202 7 C5 1.6050 1.3400 1.7760 C.ar 1 UNK -0.0583 8 H 3.9558 -0.9164 -1.1681 H 1 UNK 0.2921 9 H1 -0.0380 2.4452 1.0825 H 1 UNK 0.0618 10 H2 0.2610 1.8279 -1.2315 H 1 UNK 0.0619 11 H3 2.0727 0.3667 -1.8685 H 1 UNK 0.0654 12 H4 3.2905 0.1431 2.1354 H 1 UNK 0.0654 13 H5 1.4760 1.6062 2.7647 H 1 UNK 0.0619 @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 2 9 1 10 3 10 1 11 4 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF05623 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7380 1.8210 0.8120 C.ar 1 UNK -0.0618 2 C1 0.9090 1.4670 -0.5140 C.ar 1 UNK -0.0618 3 C2 1.9460 0.6310 -0.8790 C.ar 1 UNK -0.0618 4 C3 2.8170 0.1470 0.0860 C.ar 1 UNK -0.0618 5 C4 2.6440 0.5030 1.4160 C.ar 1 UNK -0.0618 6 C5 1.6050 1.3400 1.7760 C.ar 1 UNK -0.0618 7 H -0.0380 2.4452 1.0825 H 1 UNK 0.0618 8 H1 0.2610 1.8279 -1.2315 H 1 UNK 0.0618 9 H2 2.0727 0.3667 -1.8685 H 1 UNK 0.0618 10 H3 3.5929 -0.4772 -0.1849 H 1 UNK 0.0618 11 H4 3.2905 0.1431 2.1354 H 1 UNK 0.0618 12 H5 1.4760 1.6062 2.7647 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 FDBF05624 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0160 1.3300 0.0090 C.2 1 UNK -0.0957 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0295 3 C2 -1.2540 -0.7520 0.0100 C.2 1 UNK 0.1425 4 O -1.2380 -1.9660 0.0030 O.2 1 UNK -0.2963 5 H 0.8707 1.8580 0.0034 H 1 UNK 0.0536 6 H1 -0.9166 1.8338 0.0201 H 1 UNK 0.0536 7 H2 0.9026 -0.5078 -0.0091 H 1 UNK 0.0644 8 H3 -2.1545 -0.2480 0.0216 H 1 UNK 0.1075 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 1 5 1 5 1 6 1 6 2 7 1 7 3 8 1 @MOLECULE FDBF05625 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3250 0.0980 0.9830 C.ar 1 UNK -0.0476 2 C1 0.9040 0.3090 2.2890 C.ar 1 UNK -0.0586 3 C2 1.7950 0.1330 3.3400 C.ar 1 UNK -0.0615 4 C3 3.0990 -0.2410 3.0820 C.ar 1 UNK -0.0617 5 C4 3.5170 -0.4450 1.7790 C.ar 1 UNK -0.0615 6 C5 2.6310 -0.2760 0.7310 C.ar 1 UNK -0.0586 7 C6 0.2270 1.7710 -0.4810 C.3 1 UNK -0.0613 8 C7 0.3600 0.2810 -0.1600 C.3 1 UNK -0.0305 9 H -0.0690 0.5960 2.4786 H 1 UNK 0.0620 10 H1 1.4828 0.2816 4.3124 H 1 UNK 0.0618 11 H2 3.7625 -0.3685 3.8621 H 1 UNK 0.0618 12 H3 4.4922 -0.7239 1.5888 H 1 UNK 0.0618 13 H4 2.9454 -0.4293 -0.2399 H 1 UNK 0.0620 14 H5 -0.4581 1.9012 -1.2925 H 1 UNK 0.0233 15 H6 1.1838 2.1635 -0.7555 H 1 UNK 0.0233 16 H7 -0.1377 2.2903 0.3805 H 1 UNK 0.0233 17 H8 0.7248 -0.2383 -1.0215 H 1 UNK 0.0311 18 H9 -0.5968 -0.1117 0.1144 H 1 UNK 0.0311 @BOND 1 7 8 1 2 8 1 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 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 @MOLECULE FDBF05626 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3250 0.0980 0.9830 C.ar 1 UNK -0.0405 2 C1 0.9040 0.3090 2.2890 C.ar 1 UNK 0.0332 3 C2 1.7950 0.1330 3.3400 C.ar 1 UNK -0.0405 4 C3 3.0990 -0.2410 3.0820 C.ar 1 UNK -0.0600 5 C4 3.5170 -0.4450 1.7790 C.ar 1 UNK -0.0616 6 C5 2.6310 -0.2760 0.7310 C.ar 1 UNK -0.0600 7 N -0.4180 0.6880 2.5470 N.am 1 UNK -0.2881 8 C6 -0.7130 1.9810 2.7870 C.2 1 UNK 0.2041 9 O -1.8470 2.3000 3.0760 O.2 1 UNK -0.2792 10 H 0.6629 0.2204 0.2009 H 1 UNK 0.0636 11 H1 1.4828 0.2816 4.3124 H 1 UNK 0.0636 12 H2 3.7625 -0.3685 3.8621 H 1 UNK 0.0618 13 H3 4.4922 -0.7239 1.5888 H 1 UNK 0.0618 14 H4 2.9454 -0.4293 -0.2399 H 1 UNK 0.0618 15 H5 -1.1323 0.0105 2.5532 H 1 UNK 0.1545 16 H6 0.0255 2.6992 2.7249 H 1 UNK 0.1255 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 2 7 1 6 2 3 ar 7 7 8 am 8 8 9 2 9 4 3 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 @MOLECULE FDBF05627 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3250 0.0980 0.9830 C.ar 1 UNK -0.0405 2 C1 0.9040 0.3090 2.2890 C.ar 1 UNK 0.0334 3 C2 1.7950 0.1330 3.3400 C.ar 1 UNK -0.0405 4 C3 3.0990 -0.2410 3.0820 C.ar 1 UNK -0.0600 5 C4 3.5170 -0.4450 1.7790 C.ar 1 UNK -0.0616 6 C5 2.6310 -0.2760 0.7310 C.ar 1 UNK -0.0600 7 N -0.4180 0.6880 2.5470 N.am 1 UNK -0.2845 8 C6 -0.7130 1.9810 2.7870 C.2 1 UNK 0.2319 9 O -1.8470 2.3000 3.0760 O.2 1 UNK -0.2742 10 C7 0.3650 3.0300 2.6970 C.3 1 UNK 0.0992 11 Cl -0.3310 4.6440 3.1000 Cl 1 UNK -0.1156 12 H 0.6629 0.2204 0.2009 H 1 UNK 0.0636 13 H1 1.4828 0.2816 4.3124 H 1 UNK 0.0636 14 H2 3.7625 -0.3685 3.8621 H 1 UNK 0.0618 15 H3 4.4922 -0.7239 1.5888 H 1 UNK 0.0618 16 H4 2.9454 -0.4293 -0.2399 H 1 UNK 0.0618 17 H5 -1.1323 0.0105 2.5532 H 1 UNK 0.1548 18 H6 0.7606 3.0504 1.7030 H 1 UNK 0.0525 19 H7 1.1479 2.7968 3.3880 H 1 UNK 0.0525 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 2 7 1 6 2 3 ar 7 7 8 am 8 10 8 1 9 10 11 1 10 8 9 2 11 4 3 ar 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 10 18 1 19 10 19 1 @MOLECULE FDBF05628 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4180 0.6880 2.5470 N.am 1 UNK -0.2952 2 C -0.7130 1.9810 2.7870 C.2 1 UNK 0.2016 3 O -1.8470 2.3000 3.0760 O.2 1 UNK -0.2795 4 O1 -1.7080 -0.7610 3.8960 O.3 1 UNK -0.3648 5 C1 -2.5000 0.1360 4.6770 C.3 1 UNK 0.0384 6 C2 -1.4810 -0.3200 2.5560 C.3 1 UNK 0.1126 7 H 0.5120 0.4209 2.3656 H 1 UNK 0.1506 8 H1 0.0255 2.6992 2.7249 H 1 UNK 0.1252 9 H2 -2.6241 -0.2630 5.6620 H 1 UNK 0.0524 10 H3 -3.4589 0.2573 4.2179 H 1 UNK 0.0524 11 H4 -2.0101 1.0854 4.7359 H 1 UNK 0.0524 12 H5 -1.1880 -1.1527 1.9513 H 1 UNK 0.0769 13 H6 -2.3804 0.1067 2.1638 H 1 UNK 0.0769 @BOND 1 1 6 1 2 1 2 am 3 6 4 1 4 2 3 2 5 4 5 1 6 1 7 1 7 2 8 1 8 5 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF05629 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3250 0.0980 0.9830 C.ar 1 UNK -0.0264 2 C1 0.9040 0.3090 2.2890 C.ar 1 UNK 0.0363 3 C2 1.7950 0.1330 3.3400 C.ar 1 UNK -0.0402 4 C3 3.0990 -0.2410 3.0820 C.ar 1 UNK -0.0600 5 C4 3.5170 -0.4450 1.7790 C.ar 1 UNK -0.0614 6 C5 2.6310 -0.2760 0.7310 C.ar 1 UNK -0.0568 7 C6 0.2270 1.7710 -0.4810 C.3 1 UNK -0.0612 8 C7 0.3600 0.2810 -0.1600 C.3 1 UNK -0.0288 9 N -0.4180 0.6880 2.5470 N.am 1 UNK -0.2878 10 C8 -0.7130 1.9810 2.7870 C.2 1 UNK 0.2041 11 O -1.8470 2.3000 3.0760 O.2 1 UNK -0.2792 12 H 1.4828 0.2816 4.3124 H 1 UNK 0.0636 13 H1 3.7625 -0.3685 3.8621 H 1 UNK 0.0618 14 H2 4.4922 -0.7239 1.5888 H 1 UNK 0.0618 15 H3 2.9454 -0.4293 -0.2399 H 1 UNK 0.0621 16 H4 -0.4581 1.9012 -1.2925 H 1 UNK 0.0233 17 H5 1.1838 2.1635 -0.7555 H 1 UNK 0.0233 18 H6 -0.1377 2.2903 0.3805 H 1 UNK 0.0233 19 H7 0.7248 -0.2383 -1.0215 H 1 UNK 0.0311 20 H8 -0.5968 -0.1117 0.1144 H 1 UNK 0.0311 21 H9 -1.1323 0.0105 2.5532 H 1 UNK 0.1545 22 H10 0.0255 2.6992 2.7249 H 1 UNK 0.1255 @BOND 1 7 8 1 2 8 1 1 3 6 1 ar 4 6 5 ar 5 1 2 ar 6 5 4 ar 7 2 9 1 8 2 3 ar 9 9 10 am 10 10 11 2 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 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF05630 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3250 0.0980 0.9830 C.ar 1 UNK -0.0403 2 C1 0.9040 0.3090 2.2890 C.ar 1 UNK 0.0357 3 C2 1.7950 0.1330 3.3400 C.ar 1 UNK -0.0403 4 C3 3.0990 -0.2410 3.0820 C.ar 1 UNK -0.0600 5 C4 3.5170 -0.4450 1.7790 C.ar 1 UNK -0.0616 6 C5 2.6310 -0.2760 0.7310 C.ar 1 UNK -0.0600 7 N -0.4180 0.6880 2.5470 N.am 1 UNK -0.2770 8 C6 -0.7130 1.9810 2.7870 C.2 1 UNK 0.2065 9 O -1.8470 2.3000 3.0760 O.2 1 UNK -0.2790 10 C7 -1.4810 -0.3200 2.5560 C.3 1 UNK 0.0080 11 H 0.6629 0.2204 0.2009 H 1 UNK 0.0636 12 H1 1.4828 0.2816 4.3124 H 1 UNK 0.0636 13 H2 3.7625 -0.3685 3.8621 H 1 UNK 0.0618 14 H3 4.4922 -0.7239 1.5888 H 1 UNK 0.0618 15 H4 2.9454 -0.4293 -0.2399 H 1 UNK 0.0618 16 H5 0.0255 2.6992 2.7249 H 1 UNK 0.1257 17 H6 -1.0620 -1.2821 2.3472 H 1 UNK 0.0432 18 H7 -2.2083 -0.0780 1.8094 H 1 UNK 0.0432 19 H8 -1.9492 -0.3361 3.5180 H 1 UNK 0.0432 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 2 7 1 6 2 3 ar 7 7 10 1 8 7 8 am 9 8 9 2 10 4 3 ar 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 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF05631 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3250 0.0980 0.9830 C.ar 1 UNK -0.0262 2 C1 0.9040 0.3090 2.2890 C.ar 1 UNK 0.0395 3 C2 1.7950 0.1330 3.3400 C.ar 1 UNK -0.0262 4 C3 3.0990 -0.2410 3.0820 C.ar 1 UNK -0.0568 5 C4 3.5170 -0.4450 1.7790 C.ar 1 UNK -0.0611 6 C5 2.6310 -0.2760 0.7310 C.ar 1 UNK -0.0568 7 C6 0.2270 1.7710 -0.4810 C.3 1 UNK -0.0612 8 C7 0.3600 0.2810 -0.1600 C.3 1 UNK -0.0288 9 N -0.4180 0.6880 2.5470 N.am 1 UNK -0.2876 10 C8 -0.7130 1.9810 2.7870 C.2 1 UNK 0.2041 11 O -1.8470 2.3000 3.0760 O.2 1 UNK -0.2792 12 C9 1.3410 0.3560 4.7590 C.3 1 UNK -0.0288 13 C10 0.8660 -0.9700 5.3570 C.3 1 UNK -0.0612 14 H 3.7625 -0.3685 3.8621 H 1 UNK 0.0621 15 H1 4.4922 -0.7239 1.5888 H 1 UNK 0.0618 16 H2 2.9454 -0.4293 -0.2399 H 1 UNK 0.0621 17 H3 -0.4581 1.9012 -1.2925 H 1 UNK 0.0233 18 H4 1.1838 2.1635 -0.7555 H 1 UNK 0.0233 19 H5 -0.1377 2.2903 0.3805 H 1 UNK 0.0233 20 H6 0.7248 -0.2383 -1.0215 H 1 UNK 0.0311 21 H7 -0.5968 -0.1117 0.1144 H 1 UNK 0.0311 22 H8 -1.1323 0.0105 2.5532 H 1 UNK 0.1546 23 H9 0.0255 2.6992 2.7249 H 1 UNK 0.1255 24 H10 0.5358 1.0606 4.7693 H 1 UNK 0.0311 25 H11 2.1559 0.7370 5.3385 H 1 UNK 0.0311 26 H12 0.0511 -1.3510 4.7776 H 1 UNK 0.0233 27 H13 0.5436 -0.8116 6.3649 H 1 UNK 0.0233 28 H14 1.6711 -1.6747 5.3467 H 1 UNK 0.0233 @BOND 1 7 8 1 2 8 1 1 3 6 1 ar 4 6 5 ar 5 1 2 ar 6 5 4 ar 7 2 9 1 8 2 3 ar 9 9 10 am 10 10 11 2 11 4 3 ar 12 3 12 1 13 12 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 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 @MOLECULE FDBF05632 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3250 0.0980 0.9830 C.ar 1 UNK -0.0400 2 C1 0.9040 0.3090 2.2890 C.ar 1 UNK 0.0389 3 C2 1.7950 0.1330 3.3400 C.ar 1 UNK -0.0262 4 C3 3.0990 -0.2410 3.0820 C.ar 1 UNK -0.0568 5 C4 3.5170 -0.4450 1.7790 C.ar 1 UNK -0.0614 6 C5 2.6310 -0.2760 0.7310 C.ar 1 UNK -0.0600 7 N -0.4180 0.6880 2.5470 N.am 1 UNK -0.2768 8 C6 -0.7130 1.9810 2.7870 C.2 1 UNK 0.2065 9 O -1.8470 2.3000 3.0760 O.2 1 UNK -0.2790 10 C7 1.3410 0.3560 4.7590 C.3 1 UNK -0.0288 11 C8 0.8660 -0.9700 5.3570 C.3 1 UNK -0.0612 12 C9 -1.4810 -0.3200 2.5560 C.3 1 UNK 0.0080 13 H 0.6629 0.2204 0.2009 H 1 UNK 0.0636 14 H1 3.7625 -0.3685 3.8621 H 1 UNK 0.0621 15 H2 4.4922 -0.7239 1.5888 H 1 UNK 0.0618 16 H3 2.9454 -0.4293 -0.2399 H 1 UNK 0.0618 17 H4 0.0255 2.6992 2.7249 H 1 UNK 0.1257 18 H5 0.5358 1.0606 4.7693 H 1 UNK 0.0311 19 H6 2.1559 0.7370 5.3385 H 1 UNK 0.0311 20 H7 0.0511 -1.3510 4.7776 H 1 UNK 0.0233 21 H8 0.5436 -0.8116 6.3649 H 1 UNK 0.0233 22 H9 1.6711 -1.6747 5.3467 H 1 UNK 0.0233 23 H10 -1.0620 -1.2821 2.3472 H 1 UNK 0.0432 24 H11 -2.2083 -0.0780 1.8094 H 1 UNK 0.0432 25 H12 -1.9492 -0.3361 3.5180 H 1 UNK 0.0432 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 2 7 1 6 2 3 ar 7 7 12 1 8 7 8 am 9 8 9 2 10 4 3 ar 11 3 10 1 12 10 11 1 13 1 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 11 20 1 21 11 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF05633 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3250 0.0980 0.9830 C.ar 1 UNK -0.0402 2 C1 0.9040 0.3090 2.2890 C.ar 1 UNK 0.0366 3 C2 1.7950 0.1330 3.3400 C.ar 1 UNK -0.0264 4 C3 3.0990 -0.2410 3.0820 C.ar 1 UNK -0.0568 5 C4 3.5170 -0.4450 1.7790 C.ar 1 UNK -0.0614 6 C5 2.6310 -0.2760 0.7310 C.ar 1 UNK -0.0600 7 N -0.4180 0.6880 2.5470 N.am 1 UNK -0.2843 8 C6 -0.7130 1.9810 2.7870 C.2 1 UNK 0.2319 9 O -1.8470 2.3000 3.0760 O.2 1 UNK -0.2742 10 C7 1.3410 0.3560 4.7590 C.3 1 UNK -0.0288 11 C8 0.8660 -0.9700 5.3570 C.3 1 UNK -0.0612 12 C9 0.3650 3.0300 2.6970 C.3 1 UNK 0.0992 13 Cl -0.3310 4.6440 3.1000 Cl 1 UNK -0.1156 14 H 0.6629 0.2204 0.2009 H 1 UNK 0.0636 15 H1 3.7625 -0.3685 3.8621 H 1 UNK 0.0621 16 H2 4.4922 -0.7239 1.5888 H 1 UNK 0.0618 17 H3 2.9454 -0.4293 -0.2399 H 1 UNK 0.0618 18 H4 -1.1323 0.0105 2.5532 H 1 UNK 0.1548 19 H5 0.5358 1.0606 4.7693 H 1 UNK 0.0311 20 H6 2.1559 0.7370 5.3385 H 1 UNK 0.0311 21 H7 0.0511 -1.3510 4.7776 H 1 UNK 0.0233 22 H8 0.5436 -0.8116 6.3649 H 1 UNK 0.0233 23 H9 1.6711 -1.6747 5.3467 H 1 UNK 0.0233 24 H10 0.7606 3.0504 1.7030 H 1 UNK 0.0525 25 H11 1.1479 2.7968 3.3880 H 1 UNK 0.0525 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 2 7 1 6 2 3 ar 7 7 8 am 8 12 8 1 9 12 13 1 10 8 9 2 11 4 3 ar 12 3 10 1 13 10 11 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 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF05634 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3250 0.0980 0.9830 C.ar 1 UNK -0.0403 2 C1 0.9040 0.3090 2.2890 C.ar 1 UNK 0.0360 3 C2 1.7950 0.1330 3.3400 C.ar 1 UNK -0.0403 4 C3 3.0990 -0.2410 3.0820 C.ar 1 UNK -0.0600 5 C4 3.5170 -0.4450 1.7790 C.ar 1 UNK -0.0616 6 C5 2.6310 -0.2760 0.7310 C.ar 1 UNK -0.0600 7 N -0.4180 0.6880 2.5470 N.am 1 UNK -0.2735 8 C6 -0.7130 1.9810 2.7870 C.2 1 UNK 0.2342 9 O -1.8470 2.3000 3.0760 O.2 1 UNK -0.2740 10 C7 -1.4810 -0.3200 2.5560 C.3 1 UNK 0.0083 11 C8 0.3650 3.0300 2.6970 C.3 1 UNK 0.0994 12 Cl -0.3310 4.6440 3.1000 Cl 1 UNK -0.1156 13 H 0.6629 0.2204 0.2009 H 1 UNK 0.0636 14 H1 1.4828 0.2816 4.3124 H 1 UNK 0.0636 15 H2 3.7625 -0.3685 3.8621 H 1 UNK 0.0618 16 H3 4.4922 -0.7239 1.5888 H 1 UNK 0.0618 17 H4 2.9454 -0.4293 -0.2399 H 1 UNK 0.0618 18 H5 -1.0620 -1.2821 2.3472 H 1 UNK 0.0433 19 H6 -2.2083 -0.0780 1.8094 H 1 UNK 0.0433 20 H7 -1.9492 -0.3361 3.5180 H 1 UNK 0.0433 21 H8 0.7606 3.0504 1.7030 H 1 UNK 0.0525 22 H9 1.1479 2.7968 3.3880 H 1 UNK 0.0525 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 2 7 1 6 2 3 ar 7 7 10 1 8 7 8 am 9 11 8 1 10 11 12 1 11 8 9 2 12 4 3 ar 13 1 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 10 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF05635 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.4180 0.6880 2.5470 N.am 1 UNK -0.2916 2 C -0.7130 1.9810 2.7870 C.2 1 UNK 0.2293 3 O -1.8470 2.3000 3.0760 O.2 1 UNK -0.2745 4 O1 -1.7080 -0.7610 3.8960 O.3 1 UNK -0.3648 5 C1 -2.5000 0.1360 4.6770 C.3 1 UNK 0.0384 6 C2 -1.4810 -0.3200 2.5560 C.3 1 UNK 0.1128 7 C3 0.3650 3.0300 2.6970 C.3 1 UNK 0.0989 8 Cl -0.3310 4.6440 3.1000 Cl 1 UNK -0.1156 9 H 0.5120 0.4209 2.3656 H 1 UNK 0.1509 10 H1 -2.6241 -0.2630 5.6620 H 1 UNK 0.0524 11 H2 -3.4589 0.2573 4.2179 H 1 UNK 0.0524 12 H3 -2.0101 1.0854 4.7359 H 1 UNK 0.0524 13 H4 -1.1880 -1.1527 1.9513 H 1 UNK 0.0769 14 H5 -2.3804 0.1067 2.1638 H 1 UNK 0.0769 15 H6 0.7606 3.0504 1.7030 H 1 UNK 0.0525 16 H7 1.1479 2.7968 3.3880 H 1 UNK 0.0525 @BOND 1 1 6 1 2 1 2 am 3 6 4 1 4 7 2 1 5 7 8 1 6 2 3 2 7 4 5 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 7 15 1 15 7 16 1 @MOLECULE FDBF05636 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2930 -0.7750 0.0100 C.3 1 UNK -0.0471 2 C1 -0.0160 1.3060 0.0090 C.2 1 UNK -0.1029 3 C2 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0942 4 H -1.0834 -1.8243 0.0026 H 1 UNK 0.0272 5 H1 -1.8656 -0.5195 -0.8571 H 1 UNK 0.0272 6 H2 -1.8494 -0.5286 0.8901 H 1 UNK 0.0272 7 H3 0.8705 1.8343 0.0035 H 1 UNK 0.0532 8 H4 -0.9167 1.8096 0.0200 H 1 UNK 0.0532 9 H5 0.9026 -0.5078 -0.0090 H 1 UNK 0.0564 @BOND 1 3 2 2 2 3 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 FDBF05637 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2930 -0.7750 0.0100 C.3 1 UNK 0.0294 2 C1 -0.0160 1.3060 0.0090 C.2 1 UNK -0.1012 3 C2 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0742 4 N -1.3180 -1.7000 -1.1260 N.am 1 UNK -0.3143 5 C3 -1.8250 -1.3000 -2.3090 C.2 1 UNK 0.2002 6 O -1.8450 -2.0650 -3.2500 O.2 1 UNK -0.2795 7 H -1.3730 -1.3284 0.9223 H 1 UNK 0.0505 8 H1 -2.1142 -0.0934 -0.0670 H 1 UNK 0.0505 9 H2 0.8705 1.8343 0.0035 H 1 UNK 0.0532 10 H3 -0.9167 1.8096 0.0200 H 1 UNK 0.0532 11 H4 0.9026 -0.5078 -0.0090 H 1 UNK 0.0582 12 H5 -0.9646 -2.6133 -1.0252 H 1 UNK 0.1487 13 H6 -2.1962 -0.3428 -2.4142 H 1 UNK 0.1251 @BOND 1 6 5 2 2 5 4 am 3 4 1 1 4 3 2 2 5 3 1 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 FDBF05638 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2930 -0.7750 0.0100 C.3 1 UNK 0.0026 2 C1 -0.7910 -3.0590 -0.9760 C.3 1 UNK 0.0026 3 N -1.3180 -1.7000 -1.1260 N.am 1 UNK -0.3101 4 C2 -1.8250 -1.3000 -2.3090 C.2 1 UNK 0.2020 5 O -1.8450 -2.0650 -3.2500 O.2 1 UNK -0.2793 6 H -1.7158 0.1628 -0.2843 H 1 UNK 0.0428 7 H1 -0.2818 -0.6266 0.3269 H 1 UNK 0.0428 8 H2 -1.8631 -1.1857 0.8170 H 1 UNK 0.0428 9 H3 -0.8921 -3.5850 -1.9023 H 1 UNK 0.0428 10 H4 -1.3387 -3.5717 -0.2131 H 1 UNK 0.0428 11 H5 0.2426 -3.0126 -0.7031 H 1 UNK 0.0428 12 H6 -2.1962 -0.3428 -2.4142 H 1 UNK 0.1253 @BOND 1 5 4 2 2 4 3 am 3 3 2 1 4 3 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 @MOLECULE FDBF05639 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2930 -0.7750 0.0100 C.3 1 UNK 0.0320 2 C1 -0.0160 1.3060 0.0090 C.2 1 UNK -0.1012 3 C2 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0740 4 C3 -0.7910 -3.0590 -0.9760 C.3 1 UNK 0.0032 5 N -1.3180 -1.7000 -1.1260 N.am 1 UNK -0.3033 6 C4 -1.8250 -1.3000 -2.3090 C.2 1 UNK 0.2025 7 O -1.8450 -2.0650 -3.2500 O.2 1 UNK -0.2793 8 H -1.3730 -1.3284 0.9223 H 1 UNK 0.0508 9 H1 -2.1142 -0.0934 -0.0670 H 1 UNK 0.0508 10 H2 0.8705 1.8343 0.0035 H 1 UNK 0.0532 11 H3 -0.9167 1.8096 0.0200 H 1 UNK 0.0532 12 H4 0.9026 -0.5078 -0.0090 H 1 UNK 0.0582 13 H5 -0.8921 -3.5850 -1.9023 H 1 UNK 0.0428 14 H6 -1.3387 -3.5717 -0.2131 H 1 UNK 0.0428 15 H7 0.2426 -3.0126 -0.7031 H 1 UNK 0.0428 16 H8 -2.1962 -0.3428 -2.4142 H 1 UNK 0.1253 @BOND 1 7 6 2 2 6 5 am 3 5 4 1 4 5 1 1 5 3 2 2 6 3 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 6 16 1 @MOLECULE FDBF05640 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3660 0.0980 -2.4630 C.3 1 UNK 0.0989 2 Cl -2.9680 0.3270 -4.1470 Cl 1 UNK -0.1156 3 C1 -1.2930 -0.7750 0.0100 C.3 1 UNK 0.0297 4 C2 -0.0160 1.3060 0.0090 C.2 1 UNK -0.1012 5 C3 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0742 6 N -1.3180 -1.7000 -1.1260 N.am 1 UNK -0.3108 7 C4 -1.8250 -1.3000 -2.3090 C.2 1 UNK 0.2279 8 O -1.8450 -2.0650 -3.2500 O.2 1 UNK -0.2745 9 H -3.1703 0.2472 -1.7733 H 1 UNK 0.0525 10 H1 -1.5886 0.8055 -2.2627 H 1 UNK 0.0525 11 H2 -1.3730 -1.3284 0.9223 H 1 UNK 0.0506 12 H3 -2.1142 -0.0934 -0.0670 H 1 UNK 0.0506 13 H4 0.8705 1.8343 0.0035 H 1 UNK 0.0532 14 H5 -0.9167 1.8096 0.0200 H 1 UNK 0.0532 15 H6 0.9026 -0.5078 -0.0090 H 1 UNK 0.0582 16 H7 -0.9646 -2.6133 -1.0252 H 1 UNK 0.1490 @BOND 1 2 1 1 2 8 7 2 3 1 7 1 4 7 6 am 5 6 3 1 6 5 4 2 7 5 3 1 8 1 9 1 9 1 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 FDBF05641 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3660 0.0980 -2.4630 C.3 1 UNK 0.0990 2 Cl -2.9680 0.3270 -4.1470 Cl 1 UNK -0.1156 3 C1 -1.2930 -0.7750 0.0100 C.3 1 UNK 0.0029 4 C2 -0.7910 -3.0590 -0.9760 C.3 1 UNK 0.0029 5 N -1.3180 -1.7000 -1.1260 N.am 1 UNK -0.3066 6 C3 -1.8250 -1.3000 -2.3090 C.2 1 UNK 0.2297 7 O -1.8450 -2.0650 -3.2500 O.2 1 UNK -0.2743 8 H -3.1703 0.2472 -1.7733 H 1 UNK 0.0525 9 H1 -1.5886 0.8055 -2.2627 H 1 UNK 0.0525 10 H2 -1.7158 0.1628 -0.2843 H 1 UNK 0.0428 11 H3 -0.2818 -0.6266 0.3269 H 1 UNK 0.0428 12 H4 -1.8631 -1.1857 0.8170 H 1 UNK 0.0428 13 H5 -0.8921 -3.5850 -1.9023 H 1 UNK 0.0428 14 H6 -1.3387 -3.5717 -0.2131 H 1 UNK 0.0428 15 H7 0.2426 -3.0126 -0.7031 H 1 UNK 0.0428 @BOND 1 2 1 1 2 7 6 2 3 1 6 1 4 6 5 am 5 5 4 1 6 5 3 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 @MOLECULE FDBF05642 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1090 1.0570 -0.0270 C.3 1 UNK 0.1102 2 C1 -0.4400 -0.1650 -0.1930 C.3 1 UNK 0.0958 3 C2 0.4080 -1.3080 -0.5830 C.2 1 UNK 0.0612 4 O 1.5610 -1.1230 -0.9150 O.co2 1 UNK -0.5482 5 O1 -0.0980 -2.5570 -0.5720 O.co2 1 UNK -0.5482 6 Cl -2.1440 -0.3920 0.0530 Cl 1 UNK -0.1135 7 C3 1.5250 1.1820 0.3410 C.2 1 UNK 0.1397 8 O2 2.1640 0.1950 0.6380 O.2 1 UNK -0.2994 9 Cl1 -0.8570 2.4810 -0.2550 Cl 1 UNK -0.1121 10 H -0.1989 0.9848 0.9952 H 1 UNK 0.0559 11 H1 -0.7250 -0.0980 -1.2222 H 1 UNK 0.0545 12 H2 1.9765 2.1100 0.3469 H 1 UNK 0.1042 @BOND 1 1 2 1 2 1 7 1 3 1 9 1 4 2 3 1 5 2 6 1 6 3 4 ar 7 3 5 ar 8 7 8 2 9 1 10 1 10 2 11 1 11 7 12 1 @MOLECULE FDBF05643 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1850 2.5370 0.3500 C.3 1 UNK 0.1805 2 Cl 3.9500 2.3440 0.6630 Cl 1 UNK -0.0870 3 Cl1 1.9420 3.3340 -1.2490 Cl 1 UNK -0.0870 4 Cl2 1.4520 3.5540 1.6460 Cl 1 UNK -0.0870 5 H 1.7166 1.5750 0.3441 H 1 UNK 0.0806 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF05644 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.6960 -0.6310 0.0150 S.3 1 UNK -0.1785 2 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0564 3 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0122 4 H -1.6772 -1.9909 0.0079 H 1 UNK 0.1016 5 H1 0.9848 1.8965 0.0023 H 1 UNK 0.0237 6 H2 -0.5199 1.8712 0.8902 H 1 UNK 0.0237 7 H3 -0.5366 1.8801 -0.8570 H 1 UNK 0.0237 8 H4 0.5196 -0.3581 0.8690 H 1 UNK 0.0371 9 H5 0.5029 -0.3492 -0.8783 H 1 UNK 0.0371 @BOND 1 3 2 1 2 3 1 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 @MOLECULE FDBF05645 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6200 -6.4490 -0.0250 C.3 1 UNK -0.0603 2 C1 -0.5140 -6.9570 1.4150 C.3 1 UNK -0.0405 3 C2 -1.8350 -6.7020 2.1430 C.3 1 UNK -0.0603 4 C3 -0.2180 -8.4580 1.4050 C.3 1 UNK -0.0603 5 C4 0.6160 -6.2190 2.1350 C.3 1 UNK -0.0603 6 H 0.3037 -6.6270 -0.5349 H 1 UNK 0.0235 7 H1 -0.8273 -5.3993 -0.0185 H 1 UNK 0.0235 8 H2 -1.4105 -6.9656 -0.5282 H 1 UNK 0.0235 9 H3 -2.6253 -7.2183 1.6392 H 1 UNK 0.0235 10 H4 -2.0419 -5.6522 2.1493 H 1 UNK 0.0235 11 H5 -1.7618 -7.0571 3.1497 H 1 UNK 0.0235 12 H6 0.7060 -8.6359 0.8957 H 1 UNK 0.0235 13 H7 -1.0082 -8.9740 0.9008 H 1 UNK 0.0235 14 H8 -0.1448 -8.8138 2.4114 H 1 UNK 0.0235 15 H9 1.5399 -6.3975 1.6257 H 1 UNK 0.0235 16 H10 0.6893 -6.5741 3.1417 H 1 UNK 0.0235 17 H11 0.4092 -5.1692 2.1413 H 1 UNK 0.0235 @BOND 1 1 2 1 2 4 2 1 3 2 5 1 4 2 3 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 FDBF05646 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5140 -6.9570 1.4150 C.3 1 UNK -0.0496 2 C1 -1.8350 -6.7020 2.1430 C.3 1 UNK -0.0629 3 C2 -0.2180 -8.4580 1.4050 C.3 1 UNK -0.0629 4 C3 0.6160 -6.2190 2.1350 C.3 1 UNK -0.0629 5 H -0.5875 -6.6016 0.4084 H 1 UNK 0.0293 6 H1 -1.7619 -7.0573 3.1496 H 1 UNK 0.0232 7 H2 -2.6253 -7.2181 1.6391 H 1 UNK 0.0232 8 H3 -2.0418 -5.6522 2.1495 H 1 UNK 0.0232 9 H4 -0.1445 -8.8137 2.4114 H 1 UNK 0.0232 10 H5 0.7059 -8.6360 0.8954 H 1 UNK 0.0232 11 H6 -1.0084 -8.9741 0.9012 H 1 UNK 0.0232 12 H7 0.6895 -6.5744 3.1416 H 1 UNK 0.0232 13 H8 0.4090 -5.1692 2.1416 H 1 UNK 0.0232 14 H9 1.5399 -6.3972 1.6255 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 FDBF05647 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0330 1.5220 0.0030 C.3 1 UNK -0.0542 2 C1 -0.0030 -0.0070 0.0010 C.3 1 UNK 0.0162 3 C2 0.7410 -0.5040 1.2420 C.3 1 UNK -0.0542 4 C3 -1.4350 -0.5460 0.0140 C.3 1 UNK -0.0542 5 C4 0.7060 -0.4930 -1.2380 C.2 1 UNK 0.1824 6 N 1.1810 0.3650 -2.1080 N.2 1 UNK -0.1382 7 N1 1.7930 -0.0250 -3.1690 N.2 1 UNK -0.0907 8 C5 1.9670 -1.3060 -3.4460 C.2 1 UNK 0.2817 9 N2 1.5010 -2.2650 -2.6000 N.am 1 UNK -0.1215 10 C6 0.8590 -1.8770 -1.4740 C.2 1 UNK 0.4326 11 O 0.4240 -2.7000 -0.6860 O.2 1 UNK -0.2126 12 C7 1.6910 -3.6860 -2.9010 C.3 1 UNK 0.1389 13 H -0.5533 1.8697 -0.8649 H 1 UNK 0.0239 14 H1 0.9686 1.8984 -0.0070 H 1 UNK 0.0239 15 H2 -0.5352 1.8677 0.8823 H 1 UNK 0.0239 16 H3 1.7423 -0.1268 1.2325 H 1 UNK 0.0239 17 H4 0.7628 -1.5738 1.2402 H 1 UNK 0.0239 18 H5 0.2383 -0.1590 2.1213 H 1 UNK 0.0239 19 H6 -1.9549 -0.1981 -0.8541 H 1 UNK 0.0239 20 H7 -1.9380 -0.2010 0.8931 H 1 UNK 0.0239 21 H8 -1.4135 -1.6158 0.0121 H 1 UNK 0.0239 22 H9 2.4598 -1.5808 -4.3101 H 1 UNK 0.1628 23 H10 2.2163 -3.7872 -3.8277 H 1 UNK 0.0988 24 H11 0.7373 -4.1650 -2.9775 H 1 UNK 0.0988 25 H12 2.2582 -4.1438 -2.1177 H 1 UNK 0.0988 @BOND 1 8 7 2 2 8 9 1 3 7 6 1 4 12 9 1 5 9 10 am 6 6 5 2 7 10 5 1 8 10 11 2 9 5 2 1 10 2 1 1 11 2 4 1 12 2 3 1 13 1 13 1 14 1 14 1 15 1 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 8 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF05648 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7060 -0.4930 -1.2380 C.2 1 UNK 0.1640 2 N 1.1810 0.3650 -2.1080 N.2 1 UNK -0.1422 3 N1 1.7930 -0.0250 -3.1690 N.2 1 UNK -0.0910 4 C1 1.9670 -1.3060 -3.4460 C.2 1 UNK 0.2817 5 N2 1.5010 -2.2650 -2.6000 N.am 1 UNK -0.1218 6 C2 0.8590 -1.8770 -1.4740 C.2 1 UNK 0.4289 7 O 0.4240 -2.7000 -0.6860 O.2 1 UNK -0.2129 8 C3 1.6910 -3.6860 -2.9010 C.3 1 UNK 0.1389 9 H 0.2245 -0.1600 -0.3881 H 1 UNK 0.0953 10 H1 2.4598 -1.5808 -4.3101 H 1 UNK 0.1628 11 H2 2.2163 -3.7872 -3.8277 H 1 UNK 0.0988 12 H3 0.7373 -4.1650 -2.9775 H 1 UNK 0.0988 13 H4 2.2582 -4.1438 -2.1177 H 1 UNK 0.0988 @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 4 5 1 6 5 6 am 7 5 8 1 8 6 7 2 9 1 9 1 10 4 10 1 11 8 11 1 12 8 12 1 13 8 13 1 @MOLECULE FDBF05649 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.8160 -0.2160 -0.6500 N.am 1 UNK -0.3023 2 C 3.4350 -0.9710 0.2800 C.2 1 UNK 0.2011 3 O 3.7360 -0.4880 1.3510 O.2 1 UNK -0.2795 4 C1 2.5910 1.2110 -0.4030 C.3 1 UNK 0.0776 5 N1 1.4170 1.3780 0.4570 N.am 1 UNK -0.3000 6 C2 1.5480 1.8870 1.6360 C.2 1 UNK 0.2111 7 O1 0.4610 2.0780 2.4130 O.2 1 UNK -0.2761 8 C3 2.9140 2.2680 2.1450 C.3 1 UNK 0.0122 9 H 2.5154 -0.6231 -1.4945 H 1 UNK 0.1499 10 H1 3.6526 -1.9599 0.0805 H 1 UNK 0.1252 11 H2 2.4257 1.7124 -1.3337 H 1 UNK 0.0670 12 H3 3.4494 1.6293 0.0797 H 1 UNK 0.0670 13 H4 0.5282 1.1021 0.1358 H 1 UNK 0.1502 14 H5 3.6475 2.0461 1.3983 H 1 UNK 0.0322 15 H6 3.1309 1.7133 3.0339 H 1 UNK 0.0322 16 H7 2.9337 3.3151 2.3643 H 1 UNK 0.0322 @BOND 1 1 4 1 2 1 2 am 3 4 5 1 4 2 3 2 5 5 6 am 6 6 8 1 7 6 7 2 8 1 9 1 9 2 10 1 10 4 11 1 11 4 12 1 12 5 13 1 13 8 14 1 14 8 15 1 15 8 16 1 @MOLECULE FDBF05650 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.8160 -0.2160 -0.6500 N.am 1 UNK -0.2988 2 C 3.4350 -0.9710 0.2800 C.2 1 UNK 0.2288 3 O 3.7360 -0.4880 1.3510 O.2 1 UNK -0.2745 4 C1 3.7530 -2.4150 -0.0130 C.3 1 UNK 0.0989 5 Cl 4.7120 -3.1060 1.3480 Cl 1 UNK -0.1156 6 C2 2.5910 1.2110 -0.4030 C.3 1 UNK 0.0779 7 N1 1.4170 1.3780 0.4570 N.am 1 UNK -0.3000 8 C3 1.5480 1.8870 1.6360 C.2 1 UNK 0.2111 9 O1 0.4610 2.0780 2.4130 O.2 1 UNK -0.2761 10 C4 2.9140 2.2680 2.1450 C.3 1 UNK 0.0122 11 H 2.5154 -0.6231 -1.4945 H 1 UNK 0.1502 12 H1 4.3204 -2.4789 -0.9179 H 1 UNK 0.0525 13 H2 2.8424 -2.9658 -0.1239 H 1 UNK 0.0525 14 H3 2.4257 1.7124 -1.3337 H 1 UNK 0.0670 15 H4 3.4494 1.6293 0.0797 H 1 UNK 0.0670 16 H5 0.5282 1.1021 0.1358 H 1 UNK 0.1502 17 H6 3.6475 2.0461 1.3983 H 1 UNK 0.0322 18 H7 3.1309 1.7133 3.0339 H 1 UNK 0.0322 19 H8 2.9337 3.3151 2.3643 H 1 UNK 0.0322 @BOND 1 1 6 1 2 1 2 am 3 6 7 1 4 4 2 1 5 4 5 1 6 2 3 2 7 7 8 am 8 8 10 1 9 8 9 2 10 1 11 1 11 4 12 1 12 4 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 10 17 1 17 10 18 1 18 10 19 1 @MOLECULE FDBF05651 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5910 1.2110 -0.4030 C.3 1 UNK 0.0000 2 N 1.4170 1.3780 0.4570 N.am 1 UNK -0.3186 3 C1 1.5480 1.8870 1.6360 C.2 1 UNK 0.2097 4 O 0.4610 2.0780 2.4130 O.2 1 UNK -0.2761 5 C2 2.9140 2.2680 2.1450 C.3 1 UNK 0.0121 6 H 2.2920 0.7774 -1.3344 H 1 UNK 0.0426 7 H1 3.2977 0.5683 0.0791 H 1 UNK 0.0426 8 H2 3.0408 2.1653 -0.5818 H 1 UNK 0.0426 9 H3 0.5282 1.1021 0.1358 H 1 UNK 0.1483 10 H4 3.6475 2.0461 1.3983 H 1 UNK 0.0322 11 H5 3.1309 1.7133 3.0339 H 1 UNK 0.0322 12 H6 2.9337 3.3151 2.3643 H 1 UNK 0.0322 @BOND 1 1 2 1 2 2 3 am 3 3 5 1 4 3 4 2 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF05652 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2420 -0.7010 1.2410 C.3 1 UNK 0.0055 2 N -0.0490 0.0490 -0.0030 N.3 1 UNK -0.1978 3 S -0.0050 1.7040 0.0270 S.O2 1 UNK 0.0263 4 O -0.5580 2.0920 -1.2240 O.2 1 UNK -0.1585 5 O1 -0.6420 2.0500 1.2490 O.2 1 UNK -0.1585 6 C1 1.7620 2.1090 0.0930 C.3 1 UNK 0.0705 7 H -0.2433 -1.7497 1.0287 H 1 UNK 0.0405 8 H1 -1.1770 -0.4253 1.6823 H 1 UNK 0.0405 9 H2 0.5533 -0.4756 1.9204 H 1 UNK 0.0405 10 H3 0.8376 -0.2621 -0.3999 H 1 UNK 0.1473 11 H4 2.2240 1.8418 -0.8344 H 1 UNK 0.0479 12 H5 2.2230 1.5651 0.8909 H 1 UNK 0.0479 13 H6 1.8812 3.1589 0.2614 H 1 UNK 0.0479 @BOND 1 4 3 2 2 2 3 1 3 2 1 1 4 3 6 1 5 3 5 2 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 6 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF05653 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9020 -2.8350 0.9690 C.ar 1 UNK 0.1197 2 N 3.3560 -4.0540 0.6940 N.ar 1 UNK -0.2435 3 C1 4.1710 -4.6810 1.5350 C.ar 1 UNK 0.0343 4 C2 4.5380 -4.0510 2.7190 C.ar 1 UNK 0.0181 5 C3 4.0400 -2.7790 2.9780 C.ar 1 UNK 0.2173 6 N1 3.2330 -2.2060 2.0920 N.ar 1 UNK -0.2014 7 O 4.3740 -2.1310 4.1210 O.3 1 UNK -0.4796 8 C4 3.8210 -0.8270 4.3130 C.3 1 UNK 0.0804 9 H 2.2776 -2.3660 0.2943 H 1 UNK 0.1048 10 H1 4.5272 -5.6237 1.3124 H 1 UNK 0.0832 11 H2 5.1667 -4.5177 3.3913 H 1 UNK 0.0686 12 H3 4.1608 -0.4294 5.2464 H 1 UNK 0.0660 13 H4 2.7529 -0.8900 4.3198 H 1 UNK 0.0660 14 H5 4.1353 -0.1855 3.5164 H 1 UNK 0.0660 @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 5 7 1 8 7 8 1 9 1 9 1 10 3 10 1 11 4 11 1 12 8 12 1 13 8 13 1 14 8 14 1 @MOLECULE FDBF05654 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.0050 1.7040 0.0270 S.3 1 UNK -0.1058 2 O -0.5580 2.0920 -1.2240 O.3 1 UNK -0.2810 3 O1 -0.6420 2.0500 1.2490 O.3 1 UNK -0.2810 4 C 1.7620 2.1090 0.0930 C.3 1 UNK 0.0464 5 H -1.5018 1.8690 -1.2434 H 1 UNK 0.2417 6 H1 -1.5846 1.8272 1.1967 H 1 UNK 0.2417 7 H2 2.2240 1.8418 -0.8344 H 1 UNK 0.0459 8 H3 2.2230 1.5651 0.8909 H 1 UNK 0.0459 9 H4 1.8812 3.1589 0.2614 H 1 UNK 0.0459 @BOND 1 1 2 1 2 1 3 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 FDBF05655 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9020 -2.8350 0.9690 C.ar 1 UNK 0.1159 2 N 3.3560 -4.0540 0.6940 N.ar 1 UNK -0.2437 3 C1 4.1710 -4.6810 1.5350 C.ar 1 UNK 0.0307 4 C2 4.5380 -4.0510 2.7190 C.ar 1 UNK -0.0254 5 C3 4.0400 -2.7790 2.9780 C.ar 1 UNK 0.0307 6 N1 3.2330 -2.2060 2.0920 N.ar 1 UNK -0.2437 7 H 2.2776 -2.3660 0.2943 H 1 UNK 0.1047 8 H1 4.5272 -5.6237 1.3124 H 1 UNK 0.0830 9 H2 5.1667 -4.5177 3.3913 H 1 UNK 0.0648 10 H3 4.2943 -2.2859 3.8482 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 1 7 1 8 3 8 1 9 4 9 1 10 5 10 1 @MOLECULE FDBF05656 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0531 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0531 3 C2 1.3170 0.7790 -0.0060 C.3 1 UNK -0.0531 4 H -0.3272 2.0522 0.8892 H 1 UNK 0.0265 5 H1 -0.4718 2.2797 -0.5998 H 1 UNK 0.0265 6 H2 -0.3076 -0.5387 -0.8716 H 1 UNK 0.0265 7 H3 -0.4188 -0.7696 0.6198 H 1 UNK 0.0265 8 H4 1.9427 0.7830 0.8620 H 1 UNK 0.0265 9 H5 2.1849 0.7941 -0.6316 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 FDBF05657 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0480 -2.0720 -2.3070 C.ar 1 UNK -0.0315 2 C1 -5.1780 -1.3610 -2.6820 C.ar 1 UNK 0.1264 3 C2 -5.8670 -1.7140 -3.8270 C.ar 1 UNK -0.0286 4 C3 -5.4350 -2.7800 -4.5930 C.ar 1 UNK -0.0483 5 C4 -4.3110 -3.4940 -4.2190 C.ar 1 UNK -0.0587 6 C5 -3.6170 -3.1430 -3.0770 C.ar 1 UNK -0.0594 7 C6 -6.1900 -3.1660 -5.8390 C.3 1 UNK -0.0396 8 N -5.6410 -0.2190 -1.8620 N.pl3 1 UNK 0.0564 9 O -6.6290 0.4100 -2.1970 O.2 1 UNK -0.1261 10 O1 -5.0340 0.0910 -0.8530 O.2 1 UNK -0.1261 11 H -3.5282 -1.8050 -1.4564 H 1 UNK 0.0640 12 H1 -6.7044 -1.1813 -4.1100 H 1 UNK 0.0643 13 H2 -3.9905 -4.2893 -4.7932 H 1 UNK 0.0620 14 H3 -2.7792 -3.6766 -2.7970 H 1 UNK 0.0618 15 H4 -7.0238 -2.5081 -5.9690 H 1 UNK 0.0278 16 H5 -6.5410 -4.1725 -5.7459 H 1 UNK 0.0278 17 H6 -5.5413 -3.0914 -6.6866 H 1 UNK 0.0278 @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 7 1 8 5 6 ar 9 8 9 2 10 8 10 2 11 1 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 @MOLECULE FDBF05658 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8880 -0.5780 -1.1050 O.3 1 UNK -0.3505 2 C 0.6240 1.3730 0.2970 C.3 1 UNK -0.0412 3 C1 0.5110 -0.1500 0.2050 C.3 1 UNK 0.0498 4 P 1.0020 -2.1280 -1.5230 P.3 1 UNK 0.0727 5 S 2.5430 -2.8620 -0.7750 S.3 1 UNK -0.1255 6 H 0.3416 1.6930 1.2782 H 1 UNK 0.0252 7 H1 -0.0245 1.8230 -0.4254 H 1 UNK 0.0252 8 H2 1.6339 1.6681 0.1025 H 1 UNK 0.0252 9 H3 1.1595 -0.5999 0.9275 H 1 UNK 0.0561 10 H4 -0.4991 -0.4448 0.3993 H 1 UNK 0.0561 11 H5 1.0645 -2.2302 -2.8978 H 1 UNK 0.0987 12 H6 2.4815 -2.7614 0.5799 H 1 UNK 0.1085 @BOND 1 4 1 1 2 4 5 1 3 1 3 1 4 3 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 5 12 1 @MOLECULE FDBF05659 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8650 -1.3440 -0.1960 N.am 1 UNK -0.2881 2 C -1.7460 -0.9820 0.7580 C.2 1 UNK 0.2041 3 O -2.8060 -1.5620 0.8550 O.2 1 UNK -0.2792 4 C1 -1.2250 -2.2960 -1.1570 C.ar 1 UNK 0.0332 5 C2 -2.5360 -2.7470 -1.2320 C.ar 1 UNK -0.0391 6 C3 -2.8900 -3.6820 -2.1840 C.ar 1 UNK -0.0416 7 C4 -1.9370 -4.1780 -3.0560 C.ar 1 UNK 0.0411 8 C5 -0.6280 -3.7350 -2.9790 C.ar 1 UNK -0.0416 9 C6 -0.2700 -2.7960 -2.0330 C.ar 1 UNK -0.0391 10 Cl -2.3840 -5.3590 -4.2480 Cl 1 UNK -0.0835 11 H 0.0319 -0.9387 -0.2168 H 1 UNK 0.1545 12 H1 -1.5181 -0.2114 1.4055 H 1 UNK 0.1255 13 H2 -3.2454 -2.3835 -0.5765 H 1 UNK 0.0636 14 H3 -3.8661 -4.0113 -2.2453 H 1 UNK 0.0633 15 H4 0.0812 -4.1073 -3.6298 H 1 UNK 0.0633 16 H5 0.7061 -2.4657 -1.9765 H 1 UNK 0.0636 @BOND 1 10 7 1 2 7 8 ar 3 7 6 ar 4 8 9 ar 5 6 5 ar 6 9 4 ar 7 5 4 ar 8 4 1 1 9 1 2 am 10 2 3 2 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 FDBF05660 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8650 -1.3440 -0.1960 N.am 1 UNK -0.3295 2 C -1.7460 -0.9820 0.7580 C.2 1 UNK 0.2074 3 O -2.8060 -1.5620 0.8550 O.2 1 UNK -0.2763 4 C1 -1.4120 0.1420 1.7040 C.3 1 UNK 0.0119 5 H -1.0831 -2.0785 -0.8143 H 1 UNK 0.1449 6 H1 -0.0035 -0.8739 -0.2744 H 1 UNK 0.1449 7 H2 -0.4432 0.5305 1.4684 H 1 UNK 0.0322 8 H3 -1.4143 -0.2251 2.7090 H 1 UNK 0.0322 9 H4 -2.1412 0.9189 1.6064 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 FDBF05661 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5220 -1.8130 0.0630 C.3 1 UNK -0.0463 2 C1 0.4700 -0.7400 -0.2270 C.3 1 UNK 0.0252 3 C2 0.7250 -0.1370 -1.6100 C.3 1 UNK -0.0463 4 N -0.8650 -1.3440 -0.1960 N.am 1 UNK -0.2714 5 C3 -1.7460 -0.9820 0.7580 C.2 1 UNK 0.2069 6 O -2.8060 -1.5620 0.8550 O.2 1 UNK -0.2790 7 C4 -1.2250 -2.2960 -1.1570 C.ar 1 UNK 0.0364 8 C5 -2.5360 -2.7470 -1.2320 C.ar 1 UNK -0.0389 9 C6 -2.8900 -3.6820 -2.1840 C.ar 1 UNK -0.0416 10 C7 -1.9370 -4.1780 -3.0560 C.ar 1 UNK 0.0411 11 C8 -0.6280 -3.7350 -2.9790 C.ar 1 UNK -0.0416 12 C9 -0.2700 -2.7960 -2.0330 C.ar 1 UNK -0.0389 13 Cl -2.3840 -5.3590 -4.2480 Cl 1 UNK -0.0835 14 H 2.4967 -1.3722 0.0404 H 1 UNK 0.0248 15 H1 1.4610 -2.5819 -0.6786 H 1 UNK 0.0248 16 H2 1.3438 -2.2351 1.0299 H 1 UNK 0.0248 17 H3 0.5308 0.0291 0.5144 H 1 UNK 0.0499 18 H4 0.6642 -0.9063 -2.3512 H 1 UNK 0.0248 19 H5 1.6997 0.3039 -1.6327 H 1 UNK 0.0248 20 H6 -0.0105 0.6131 -1.8132 H 1 UNK 0.0248 21 H7 -1.5181 -0.2114 1.4055 H 1 UNK 0.1257 22 H8 -3.2454 -2.3835 -0.5765 H 1 UNK 0.0637 23 H9 -3.8661 -4.0113 -2.2453 H 1 UNK 0.0633 24 H10 0.0812 -4.1073 -3.6298 H 1 UNK 0.0633 25 H11 0.7061 -2.4657 -1.9765 H 1 UNK 0.0637 @BOND 1 13 10 1 2 10 11 ar 3 10 9 ar 4 11 12 ar 5 9 8 ar 6 12 7 ar 7 3 2 1 8 8 7 ar 9 7 4 1 10 2 4 1 11 2 1 1 12 4 5 am 13 5 6 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 3 20 1 21 5 21 1 22 8 22 1 23 9 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBF05662 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5220 -1.8130 0.0630 C.3 1 UNK -0.0469 2 C1 0.4700 -0.7400 -0.2270 C.3 1 UNK 0.0175 3 C2 0.7250 -0.1370 -1.6100 C.3 1 UNK -0.0469 4 N -0.8650 -1.3440 -0.1960 N.am 1 UNK -0.3132 5 C3 -1.7460 -0.9820 0.7580 C.2 1 UNK 0.2101 6 O -2.8060 -1.5620 0.8550 O.2 1 UNK -0.2761 7 C4 -1.4120 0.1420 1.7040 C.3 1 UNK 0.0122 8 H 2.4967 -1.3722 0.0404 H 1 UNK 0.0247 9 H1 1.4610 -2.5819 -0.6786 H 1 UNK 0.0247 10 H2 1.3438 -2.2351 1.0299 H 1 UNK 0.0247 11 H3 0.5308 0.0291 0.5144 H 1 UNK 0.0493 12 H4 0.6642 -0.9063 -2.3512 H 1 UNK 0.0247 13 H5 1.6997 0.3039 -1.6327 H 1 UNK 0.0247 14 H6 -0.0105 0.6131 -1.8132 H 1 UNK 0.0247 15 H7 -1.1183 -2.0138 -0.8716 H 1 UNK 0.1489 16 H8 -0.4432 0.5305 1.4684 H 1 UNK 0.0322 17 H9 -1.4143 -0.2251 2.7090 H 1 UNK 0.0322 18 H10 -2.1412 0.9189 1.6064 H 1 UNK 0.0322 @BOND 1 3 2 1 2 2 4 1 3 2 1 1 4 4 5 am 5 5 6 2 6 5 7 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 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF05663 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8650 -1.3440 -0.1960 N.am 1 UNK -0.2857 2 C -1.7460 -0.9820 0.7580 C.2 1 UNK 0.2141 3 O -2.8060 -1.5620 0.8550 O.2 1 UNK -0.2758 4 C1 -1.2250 -2.2960 -1.1570 C.ar 1 UNK 0.0335 5 C2 -2.5360 -2.7470 -1.2320 C.ar 1 UNK -0.0391 6 C3 -2.8900 -3.6820 -2.1840 C.ar 1 UNK -0.0416 7 C4 -1.9370 -4.1780 -3.0560 C.ar 1 UNK 0.0411 8 C5 -0.6280 -3.7350 -2.9790 C.ar 1 UNK -0.0416 9 C6 -0.2700 -2.7960 -2.0330 C.ar 1 UNK -0.0391 10 Cl -2.3840 -5.3590 -4.2480 Cl 1 UNK -0.0835 11 C7 -1.4120 0.1420 1.7040 C.3 1 UNK 0.0125 12 H 0.0319 -0.9387 -0.2168 H 1 UNK 0.1548 13 H1 -3.2454 -2.3835 -0.5765 H 1 UNK 0.0636 14 H2 -3.8661 -4.0113 -2.2453 H 1 UNK 0.0633 15 H3 0.0812 -4.1073 -3.6298 H 1 UNK 0.0633 16 H4 0.7061 -2.4657 -1.9765 H 1 UNK 0.0636 17 H5 -0.4432 0.5305 1.4684 H 1 UNK 0.0323 18 H6 -1.4143 -0.2251 2.7090 H 1 UNK 0.0323 19 H7 -2.1412 0.9189 1.6064 H 1 UNK 0.0323 @BOND 1 10 7 1 2 7 8 ar 3 7 6 ar 4 8 9 ar 5 6 5 ar 6 9 4 ar 7 5 4 ar 8 4 1 1 9 1 2 am 10 2 3 2 11 2 11 1 12 1 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 9 16 1 17 11 17 1 18 11 18 1 19 11 19 1 @MOLECULE FDBF05664 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5220 -1.8130 0.0630 C.3 1 UNK -0.0463 2 C1 0.4700 -0.7400 -0.2270 C.3 1 UNK 0.0254 3 C2 0.7250 -0.1370 -1.6100 C.3 1 UNK -0.0463 4 N -0.8650 -1.3440 -0.1960 N.am 1 UNK -0.2691 5 C3 -1.7460 -0.9820 0.7580 C.2 1 UNK 0.2169 6 O -2.8060 -1.5620 0.8550 O.2 1 UNK -0.2756 7 C4 -1.2250 -2.2960 -1.1570 C.ar 1 UNK 0.0366 8 C5 -2.5360 -2.7470 -1.2320 C.ar 1 UNK -0.0389 9 C6 -2.8900 -3.6820 -2.1840 C.ar 1 UNK -0.0416 10 C7 -1.9370 -4.1780 -3.0560 C.ar 1 UNK 0.0411 11 C8 -0.6280 -3.7350 -2.9790 C.ar 1 UNK -0.0416 12 C9 -0.2700 -2.7960 -2.0330 C.ar 1 UNK -0.0389 13 Cl -2.3840 -5.3590 -4.2480 Cl 1 UNK -0.0835 14 C10 -1.4120 0.1420 1.7040 C.3 1 UNK 0.0127 15 H 2.4967 -1.3722 0.0404 H 1 UNK 0.0248 16 H1 1.4610 -2.5819 -0.6786 H 1 UNK 0.0248 17 H2 1.3438 -2.2351 1.0299 H 1 UNK 0.0248 18 H3 0.5308 0.0291 0.5144 H 1 UNK 0.0499 19 H4 0.6642 -0.9063 -2.3512 H 1 UNK 0.0248 20 H5 1.6997 0.3039 -1.6327 H 1 UNK 0.0248 21 H6 -0.0105 0.6131 -1.8132 H 1 UNK 0.0248 22 H7 -3.2454 -2.3835 -0.5765 H 1 UNK 0.0637 23 H8 -3.8661 -4.0113 -2.2453 H 1 UNK 0.0633 24 H9 0.0812 -4.1073 -3.6298 H 1 UNK 0.0633 25 H10 0.7061 -2.4657 -1.9765 H 1 UNK 0.0637 26 H11 -0.4432 0.5305 1.4684 H 1 UNK 0.0323 27 H12 -1.4143 -0.2251 2.7090 H 1 UNK 0.0323 28 H13 -2.1412 0.9189 1.6064 H 1 UNK 0.0323 @BOND 1 13 10 1 2 10 11 ar 3 10 9 ar 4 11 12 ar 5 9 8 ar 6 12 7 ar 7 3 2 1 8 8 7 ar 9 7 4 1 10 2 4 1 11 2 1 1 12 4 5 am 13 5 6 2 14 5 14 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 3 21 1 22 8 22 1 23 9 23 1 24 11 24 1 25 12 25 1 26 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE FDBF05665 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8240 -0.3430 1.8610 C.3 1 UNK 0.0043 2 N -0.7270 -0.8380 0.4860 N.am 1 UNK -0.2914 3 C1 -1.2600 -2.0320 0.1600 C.2 1 UNK 0.3082 4 O -1.9700 -2.6180 0.9550 O.2 1 UNK -0.2522 5 N1 -1.0060 -2.5770 -1.0460 N.am 1 UNK -0.2360 6 C2 0.1460 -2.2940 -1.6850 C.2 1 UNK 0.2514 7 O1 1.0590 -1.7620 -1.0840 O.2 1 UNK -0.2697 8 C3 -0.0500 -0.0350 -0.5360 C.3 1 UNK 0.0043 9 C4 0.2990 -2.6290 -3.1130 C.ar 1 UNK 0.0371 10 C5 1.4130 -3.3530 -3.5470 C.ar 1 UNK -0.0496 11 C6 1.5500 -3.6690 -4.8800 C.ar 1 UNK -0.0610 12 C7 0.5880 -3.2580 -5.7960 C.ar 1 UNK -0.0617 13 C8 -0.5190 -2.5330 -5.3690 C.ar 1 UNK -0.0610 14 C9 -0.6660 -2.2180 -4.0370 C.ar 1 UNK -0.0496 15 H -0.3482 0.6129 1.9304 H 1 UNK 0.0429 16 H1 -0.3405 -1.0310 2.5227 H 1 UNK 0.0429 17 H2 -1.8542 -0.2493 2.1345 H 1 UNK 0.0429 18 H3 -1.6626 -3.1823 -1.4604 H 1 UNK 0.1594 19 H4 -0.0772 -0.5525 -1.4721 H 1 UNK 0.0429 20 H5 0.9676 0.1260 -0.2469 H 1 UNK 0.0429 21 H6 -0.5460 0.9079 -0.6352 H 1 UNK 0.0429 22 H7 2.1320 -3.6504 -2.8690 H 1 UNK 0.0625 23 H8 2.3676 -4.2115 -5.1997 H 1 UNK 0.0618 24 H9 0.6959 -3.4917 -6.7954 H 1 UNK 0.0618 25 H10 -1.2315 -2.2306 -6.0516 H 1 UNK 0.0618 26 H11 -1.4875 -1.6792 -3.7211 H 1 UNK 0.0625 @BOND 1 12 13 ar 2 12 11 ar 3 13 14 ar 4 11 10 ar 5 14 9 ar 6 10 9 ar 7 9 6 1 8 6 7 2 9 6 5 am 10 5 3 am 11 8 2 1 12 3 2 am 13 3 4 2 14 2 1 1 15 1 15 1 16 1 16 1 17 1 17 1 18 5 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 13 25 1 26 14 26 1 @MOLECULE FDBF05666 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2990 -2.6290 -3.1130 C.ar 1 UNK -0.0615 2 C1 1.4130 -3.3530 -3.5470 C.ar 1 UNK -0.0583 3 C2 1.5500 -3.6690 -4.8800 C.ar 1 UNK -0.0200 4 C3 0.5880 -3.2580 -5.7960 C.ar 1 UNK 0.1201 5 C4 -0.5190 -2.5330 -5.3690 C.ar 1 UNK -0.0200 6 C5 -0.6660 -2.2180 -4.0370 C.ar 1 UNK -0.0583 7 O 0.7290 -3.5660 -7.1100 O.3 1 UNK -0.4951 8 C6 1.8890 -4.3140 -7.4800 C.3 1 UNK 0.0788 9 H 0.1892 -2.3985 -2.1131 H 1 UNK 0.0618 10 H1 2.1320 -3.6504 -2.8690 H 1 UNK 0.0619 11 H2 2.3676 -4.2115 -5.1997 H 1 UNK 0.0654 12 H3 -1.2315 -2.2306 -6.0516 H 1 UNK 0.0654 13 H4 -1.4875 -1.6792 -3.7211 H 1 UNK 0.0619 14 H5 1.8790 -4.4887 -8.5356 H 1 UNK 0.0660 15 H6 1.8889 -5.2510 -6.9634 H 1 UNK 0.0660 16 H7 2.7676 -3.7624 -7.2181 H 1 UNK 0.0660 @BOND 1 8 7 1 2 7 4 1 3 4 5 ar 4 4 3 ar 5 5 6 ar 6 3 2 ar 7 6 1 ar 8 2 1 ar 9 1 9 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 @MOLECULE FDBF05667 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8240 -0.3430 1.8610 C.3 1 UNK 0.0043 2 N -0.7270 -0.8380 0.4860 N.am 1 UNK -0.2914 3 C1 -1.2600 -2.0320 0.1600 C.2 1 UNK 0.3082 4 O -1.9700 -2.6180 0.9550 O.2 1 UNK -0.2522 5 N1 -1.0060 -2.5770 -1.0460 N.am 1 UNK -0.2360 6 C2 0.1460 -2.2940 -1.6850 C.2 1 UNK 0.2514 7 O1 1.0590 -1.7620 -1.0840 O.2 1 UNK -0.2697 8 C3 -0.0500 -0.0350 -0.5360 C.3 1 UNK 0.0043 9 C4 0.2990 -2.6290 -3.1130 C.ar 1 UNK 0.0374 10 C5 1.4130 -3.3530 -3.5470 C.ar 1 UNK -0.0462 11 C6 1.5500 -3.6690 -4.8800 C.ar 1 UNK -0.0192 12 C7 0.5880 -3.2580 -5.7960 C.ar 1 UNK 0.1201 13 C8 -0.5190 -2.5330 -5.3690 C.ar 1 UNK -0.0192 14 C9 -0.6660 -2.2180 -4.0370 C.ar 1 UNK -0.0462 15 O2 0.7290 -3.5660 -7.1100 O.3 1 UNK -0.4951 16 C10 1.8890 -4.3140 -7.4800 C.3 1 UNK 0.0788 17 H -0.3482 0.6129 1.9304 H 1 UNK 0.0429 18 H1 -0.3405 -1.0310 2.5227 H 1 UNK 0.0429 19 H2 -1.8542 -0.2493 2.1345 H 1 UNK 0.0429 20 H3 -1.6626 -3.1823 -1.4604 H 1 UNK 0.1594 21 H4 -0.0772 -0.5525 -1.4721 H 1 UNK 0.0429 22 H5 0.9676 0.1260 -0.2469 H 1 UNK 0.0429 23 H6 -0.5460 0.9079 -0.6352 H 1 UNK 0.0429 24 H7 2.1320 -3.6504 -2.8690 H 1 UNK 0.0626 25 H8 2.3676 -4.2115 -5.1997 H 1 UNK 0.0654 26 H9 -1.2315 -2.2306 -6.0516 H 1 UNK 0.0654 27 H10 -1.4875 -1.6792 -3.7211 H 1 UNK 0.0626 28 H11 1.8790 -4.4887 -8.5356 H 1 UNK 0.0660 29 H12 1.8889 -5.2510 -6.9634 H 1 UNK 0.0660 30 H13 2.7676 -3.7624 -7.2181 H 1 UNK 0.0660 @BOND 1 16 15 1 2 15 12 1 3 12 13 ar 4 12 11 ar 5 13 14 ar 6 11 10 ar 7 14 9 ar 8 10 9 ar 9 9 6 1 10 6 7 2 11 6 5 am 12 5 3 am 13 8 2 1 14 3 2 am 15 3 4 2 16 2 1 1 17 1 17 1 18 1 18 1 19 1 19 1 20 5 20 1 21 8 21 1 22 8 22 1 23 8 23 1 24 10 24 1 25 11 25 1 26 13 26 1 27 14 27 1 28 16 28 1 29 16 29 1 30 16 30 1 @MOLECULE FDBF05668 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8240 -0.3430 1.8610 C.3 1 UNK 0.0043 2 N -0.7270 -0.8380 0.4860 N.am 1 UNK -0.2914 3 C1 -1.2600 -2.0320 0.1600 C.2 1 UNK 0.3078 4 O -1.9700 -2.6180 0.9550 O.2 1 UNK -0.2522 5 N1 -1.0060 -2.5770 -1.0460 N.am 1 UNK -0.2426 6 C2 0.1460 -2.2940 -1.6850 C.2 1 UNK 0.2073 7 O1 1.0590 -1.7620 -1.0840 O.2 1 UNK -0.2791 8 C3 -0.0500 -0.0350 -0.5360 C.3 1 UNK 0.0043 9 H -0.3482 0.6129 1.9304 H 1 UNK 0.0429 10 H1 -0.3405 -1.0310 2.5227 H 1 UNK 0.0429 11 H2 -1.8542 -0.2493 2.1345 H 1 UNK 0.0429 12 H3 -1.6626 -3.1823 -1.4604 H 1 UNK 0.1588 13 H4 0.2532 -2.5288 -2.6842 H 1 UNK 0.1256 14 H5 0.3066 0.8735 -0.0974 H 1 UNK 0.0429 15 H6 -0.7380 0.1948 -1.3226 H 1 UNK 0.0429 16 H7 0.7756 -0.5870 -0.9342 H 1 UNK 0.0429 @BOND 1 1 2 1 2 2 8 1 3 2 3 am 4 3 4 2 5 3 5 am 6 5 6 am 7 6 7 2 8 1 9 1 9 1 10 1 10 1 11 1 11 5 12 1 12 6 13 1 13 8 14 1 14 8 15 1 15 8 16 1 @MOLECULE FDBF05669 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.4250 0.0100 C.3 1 UNK 0.0833 2 O 0.0020 -0.0040 0.0020 O.3 1 UNK -0.4538 3 C1 0.6020 -0.6030 -1.0490 C.2 1 UNK 0.3974 4 N 1.1280 0.1160 -1.9930 N.am 1 UNK -0.2950 5 O1 0.6550 -1.9510 -1.1180 O.2 1 UNK -0.2267 6 H -0.5179 1.7701 0.8903 H 1 UNK 0.0661 7 H1 -0.5342 1.7797 -0.8569 H 1 UNK 0.0661 8 H2 0.9869 1.7951 0.0027 H 1 UNK 0.0661 9 H3 1.0895 1.0985 -1.9430 H 1 UNK 0.1482 10 H4 1.5654 -0.3211 -2.7590 H 1 UNK 0.1482 @BOND 1 1 2 1 2 2 3 1 3 3 4 am 4 3 5 2 5 1 6 1 6 1 7 1 7 1 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBF05670 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.8630 -0.6190 -3.2820 S.O 1 UNK -0.0191 2 O 3.0150 -1.2730 -2.7670 O.3 1 UNK -0.2715 3 O1 0.8390 -1.2960 -3.9970 O.2 1 UNK -0.1699 4 H 2.3254 0.3487 -4.1183 H 1 UNK 0.2181 5 H1 2.7420 -1.9783 -2.1597 H 1 UNK 0.2426 @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 5 1 @MOLECULE FDBF05671 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4500 0.6580 -4.3450 C.ar 1 UNK -0.0616 2 C1 3.7240 1.1690 -4.1720 C.ar 1 UNK -0.0600 3 C2 4.1890 2.1660 -5.0070 C.ar 1 UNK -0.0410 4 C3 3.3720 2.6630 -6.0140 C.ar 1 UNK 0.0245 5 C4 2.0920 2.1520 -6.1820 C.ar 1 UNK -0.0410 6 C5 1.6350 1.1510 -5.3470 C.ar 1 UNK -0.0600 7 N 3.8380 3.6750 -6.8570 N.pl3 1 UNK -0.3580 8 H 2.1075 -0.0925 -3.7250 H 1 UNK 0.0618 9 H1 4.3275 0.8048 -3.4182 H 1 UNK 0.0618 10 H2 5.1423 2.5412 -4.8828 H 1 UNK 0.0636 11 H3 1.4829 2.5195 -6.9296 H 1 UNK 0.0636 12 H4 0.6838 0.7706 -5.4713 H 1 UNK 0.0618 13 H5 4.7458 4.0366 -6.7369 H 1 UNK 0.1423 14 H6 3.2586 4.0265 -7.5711 H 1 UNK 0.1423 @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 13 7 13 1 14 7 14 1 @MOLECULE FDBF05672 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0180 -1.1780 -0.0040 C.1 1 UNK -0.1194 2 C1 0.0020 -0.0040 0.0020 C.1 1 UNK -0.1089 3 C2 -0.0180 1.4680 0.0100 C.3 1 UNK -0.0028 4 H 0.0315 -2.1719 -0.0091 H 1 UNK 0.1228 5 H1 -0.8946 1.8100 0.5194 H 1 UNK 0.0361 6 H2 -0.0265 1.8301 -0.9968 H 1 UNK 0.0361 7 H3 0.8525 1.8338 0.5132 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 FDBF05674 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3230 1.9620 0.0000 O.3 1 UNK -0.3825 2 C 0.0180 -1.1780 -0.0040 C.1 1 UNK -0.1169 3 C1 0.0020 -0.0040 0.0020 C.1 1 UNK -0.0776 4 C2 -0.0180 1.4680 0.0100 C.3 1 UNK 0.1046 5 H 1.3103 2.9319 0.0053 H 1 UNK 0.2107 6 H1 0.0315 -2.1719 -0.0091 H 1 UNK 0.1229 7 H2 -0.5353 1.8225 -0.8570 H 1 UNK 0.0694 8 H3 -0.5191 1.8134 0.8900 H 1 UNK 0.0694 @BOND 1 2 3 3 2 1 4 1 3 3 4 1 4 1 5 1 5 2 6 1 6 4 7 1 7 4 8 1 @MOLECULE FDBF05677 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1940 -3.5480 -1.5740 C.ar 1 UNK 0.1617 2 N -0.1620 -4.8010 -1.1670 N.ar 1 UNK -0.1393 3 N1 -0.3180 -5.5560 -2.2000 N.ar 1 UNK -0.1665 4 N2 -0.4370 -4.8210 -3.2500 N.ar 1 UNK -0.0467 5 N3 -0.3650 -3.5800 -2.9030 N.ar 1 UNK -0.1164 6 C1 -0.3470 -7.0200 -2.1820 C.3 1 UNK 0.0515 7 H -0.1048 -2.7059 -0.9842 H 1 UNK 0.1085 8 H1 -0.2255 -7.3668 -1.1771 H 1 UNK 0.0491 9 H2 0.4480 -7.4000 -2.7890 H 1 UNK 0.0491 10 H3 -1.2847 -7.3629 -2.5667 H 1 UNK 0.0491 @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 1 7 1 8 6 8 1 9 6 9 1 10 6 10 1 @MOLECULE FDBF05678 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3720 -0.5110 0.0120 N.pl3 1 UNK -0.3109 2 C -1.8040 -1.2720 -0.9790 C.ar 1 UNK 0.2251 3 N1 -3.0770 -1.7370 -0.9620 N.ar 1 UNK -0.1596 4 C1 -3.5290 -2.4920 -1.9420 C.ar 1 UNK 0.2696 5 N2 -2.7030 -2.8220 -2.9860 N.ar 1 UNK -0.1844 6 C2 -1.4020 -2.3490 -2.9970 C.ar 1 UNK 0.2696 7 N3 -0.9750 -1.5790 -1.9890 N.ar 1 UNK -0.1596 8 C3 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0469 9 C4 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0177 10 C5 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0469 11 H -1.9743 -0.2850 0.7572 H 1 UNK 0.1492 12 H1 -4.5024 -2.8345 -1.9244 H 1 UNK 0.1620 13 H2 -3.0320 -3.3895 -3.7201 H 1 UNK 0.4554 14 H3 -0.7674 -2.5878 -3.7750 H 1 UNK 0.1620 15 H4 -0.5364 1.8801 -0.8570 H 1 UNK 0.0247 16 H5 0.9848 1.8965 0.0025 H 1 UNK 0.0247 17 H6 -0.5200 1.8712 0.8902 H 1 UNK 0.0247 18 H7 0.5033 -0.3491 -0.8781 H 1 UNK 0.0493 19 H8 0.2410 -0.1660 2.1223 H 1 UNK 0.0247 20 H9 1.7458 -0.1405 1.2346 H 1 UNK 0.0247 21 H10 0.7566 -1.5809 1.2360 H 1 UNK 0.0247 @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 9 8 1 9 9 1 1 10 9 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 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF05679 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6340 -2.4860 -0.3760 C.3 1 UNK 0.0835 2 Cl -2.2770 -2.8930 -0.9980 Cl 1 UNK -0.1116 3 C1 -0.4630 -1.0240 -0.3620 C.1 1 UNK -0.0897 4 C2 -0.3270 0.1420 -0.3520 C.1 1 UNK -0.1180 5 H 0.1067 -2.9257 -1.0108 H 1 UNK 0.0565 6 H1 -0.5241 -2.8675 0.6176 H 1 UNK 0.0565 7 H2 -0.2118 1.1293 -0.3435 H 1 UNK 0.1228 @BOND 1 2 1 1 2 1 3 1 3 3 4 3 4 1 5 1 5 1 6 1 6 4 7 1 @MOLECULE FDBF05680 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6340 -2.4860 -0.3760 C.3 1 UNK 0.0838 2 Cl -2.2770 -2.8930 -0.9980 Cl 1 UNK -0.1116 3 C1 -0.1560 1.6040 -0.3390 C.3 1 UNK -0.0025 4 C2 -0.4630 -1.0240 -0.3620 C.1 1 UNK -0.0866 5 C3 -0.3270 0.1420 -0.3520 C.1 1 UNK -0.1044 6 H 0.1067 -2.9257 -1.0108 H 1 UNK 0.0565 7 H1 -0.5241 -2.8675 0.6176 H 1 UNK 0.0565 8 H2 -0.9918 2.0565 0.1525 H 1 UNK 0.0362 9 H3 -0.0953 1.9650 -1.3444 H 1 UNK 0.0362 10 H4 0.7434 1.8533 0.1844 H 1 UNK 0.0362 @BOND 1 2 1 1 2 1 4 1 3 4 5 3 4 5 3 1 5 1 6 1 6 1 7 1 7 3 8 1 8 3 9 1 9 3 10 1 @MOLECULE FDBF05681 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1560 1.6040 -0.3390 C.3 1 UNK 0.1541 2 C1 -0.4630 -1.0240 -0.3620 C.1 1 UNK -0.1158 3 C2 -0.3270 0.1420 -0.3520 C.1 1 UNK -0.0646 4 O 1.1460 1.9270 0.1540 O.3 1 UNK -0.4376 5 C3 1.4650 3.2360 0.2310 C.2 1 UNK 0.3986 6 N 0.5980 4.1430 -0.1380 N.am 1 UNK -0.2950 7 O1 2.6780 3.6100 0.6880 O.2 1 UNK -0.2267 8 H -0.8969 2.0441 0.2953 H 1 UNK 0.0838 9 H1 -0.2656 1.9848 -1.3329 H 1 UNK 0.0838 10 H2 -0.5782 -2.0113 -0.3705 H 1 UNK 0.1229 11 H3 -0.2874 3.8708 -0.4716 H 1 UNK 0.1482 12 H4 0.8307 5.0980 -0.0822 H 1 UNK 0.1482 @BOND 1 2 3 3 2 3 1 1 3 1 4 1 4 6 5 am 5 4 5 1 6 5 7 2 7 1 8 1 8 1 9 1 9 2 10 1 10 6 11 1 11 6 12 1 @MOLECULE FDBF05682 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9400 -0.1710 -1.1970 C.3 1 UNK -0.0562 2 C1 1.5770 -1.5230 -0.8680 C.3 1 UNK -0.0653 3 C2 -0.3950 1.7280 -0.2730 C.3 1 UNK -0.0653 4 C3 0.1390 0.3220 0.0090 C.3 1 UNK -0.0562 5 H 0.2878 -0.2793 -2.0383 H 1 UNK 0.0263 6 H1 1.7072 0.5377 -1.4295 H 1 UNK 0.0263 7 H2 0.8097 -2.2316 -0.6355 H 1 UNK 0.0230 8 H3 2.2293 -1.4147 -0.0267 H 1 UNK 0.0230 9 H4 2.1374 -1.8680 -1.7117 H 1 UNK 0.0230 10 H5 -0.9553 2.0726 0.5709 H 1 UNK 0.0230 11 H6 -1.0281 1.7028 -1.1353 H 1 UNK 0.0230 12 H7 0.4250 2.3917 -0.4518 H 1 UNK 0.0230 13 H8 0.7720 0.3473 0.8713 H 1 UNK 0.0263 14 H9 -0.6811 -0.3416 0.1877 H 1 UNK 0.0263 @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 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF05683 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0690 -0.3160 -2.3210 O.3 1 UNK -0.4508 2 C 0.6090 -0.1280 -3.5430 C.2 1 UNK 0.3977 3 N 1.8770 0.1730 -3.6580 N.am 1 UNK -0.2950 4 O1 -0.1590 -0.2500 -4.6460 O.2 1 UNK -0.2267 5 C1 0.9400 -0.1710 -1.1970 C.3 1 UNK 0.0912 6 C2 1.5770 -1.5230 -0.8680 C.3 1 UNK -0.0305 7 H 2.2715 0.3103 -4.5495 H 1 UNK 0.1482 8 H1 2.4367 0.2622 -2.8530 H 1 UNK 0.1482 9 H2 0.3794 0.1739 -0.3534 H 1 UNK 0.0695 10 H3 1.7072 0.5378 -1.4292 H 1 UNK 0.0695 11 H4 0.8097 -2.2317 -0.6359 H 1 UNK 0.0262 12 H5 2.2290 -1.4148 -0.0265 H 1 UNK 0.0262 13 H6 2.1377 -1.8678 -1.7116 H 1 UNK 0.0262 @BOND 1 4 2 2 2 3 2 am 3 2 1 1 4 1 5 1 5 5 6 1 6 3 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 FDBF05684 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3970 0.4890 -4.8870 C.ar 1 UNK 0.0335 2 C1 3.4780 -0.2310 -5.3960 C.ar 1 UNK -0.0222 3 C2 3.9940 0.0900 -6.6360 C.ar 1 UNK 0.0427 4 C3 3.4480 1.1310 -7.3680 C.ar 1 UNK -0.0433 5 C4 2.3790 1.8510 -6.8650 C.ar 1 UNK -0.0586 6 C5 1.8510 1.5370 -5.6300 C.ar 1 UNK -0.0404 7 Cl 5.3350 -0.8080 -7.2760 Cl 1 UNK -0.0835 8 O 0.0690 -0.3160 -2.3210 O.co2 1 UNK -0.5316 9 C6 0.6090 -0.1280 -3.5430 C.2 1 UNK 0.1294 10 N 1.8770 0.1730 -3.6580 N.am 1 UNK -0.3014 11 O1 -0.1590 -0.2500 -4.6460 O.co2 1 UNK -0.5316 12 H 3.8909 -1.0014 -4.8474 H 1 UNK 0.0651 13 H1 3.8399 1.3706 -8.2921 H 1 UNK 0.0632 14 H2 1.9755 2.6252 -7.4154 H 1 UNK 0.0619 15 H3 1.0541 2.0757 -5.2562 H 1 UNK 0.0636 16 H4 2.4575 0.1727 -2.8628 H 1 UNK 0.1533 @BOND 1 4 5 ar 2 4 3 ar 3 7 3 1 4 5 6 ar 5 3 2 ar 6 6 1 ar 7 2 1 ar 8 1 10 1 9 11 9 ar 10 10 9 am 11 9 8 ar 12 2 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 10 16 1 @MOLECULE FDBF05685 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0690 -0.3160 -2.3210 O.3 1 UNK -0.4475 2 C 0.6090 -0.1280 -3.5430 C.2 1 UNK 0.3979 3 N 1.8770 0.1730 -3.6580 N.am 1 UNK -0.2950 4 O1 -0.1590 -0.2500 -4.6460 O.2 1 UNK -0.2267 5 C1 0.9400 -0.1710 -1.1970 C.3 1 UNK 0.1016 6 C2 1.5770 -1.5230 -0.8680 C.3 1 UNK -0.0277 7 C3 -0.3950 1.7280 -0.2730 C.3 1 UNK -0.0619 8 C4 0.1390 0.3220 0.0090 C.3 1 UNK -0.0187 9 H 2.2715 0.3103 -4.5495 H 1 UNK 0.1482 10 H1 2.4367 0.2622 -2.8530 H 1 UNK 0.1482 11 H2 1.7070 0.5379 -1.4294 H 1 UNK 0.0731 12 H3 0.8097 -2.2317 -0.6357 H 1 UNK 0.0265 13 H4 2.2291 -1.4147 -0.0266 H 1 UNK 0.0265 14 H5 2.1375 -1.8679 -1.7116 H 1 UNK 0.0265 15 H6 -0.9553 2.0726 0.5709 H 1 UNK 0.0231 16 H7 -1.0281 1.7028 -1.1353 H 1 UNK 0.0231 17 H8 0.4250 2.3917 -0.4518 H 1 UNK 0.0231 18 H9 0.7720 0.3473 0.8713 H 1 UNK 0.0298 19 H10 -0.6811 -0.3416 0.1877 H 1 UNK 0.0298 @BOND 1 4 2 2 2 3 2 am 3 2 1 1 4 1 5 1 5 5 6 1 6 5 8 1 7 7 8 1 8 3 9 1 9 3 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 FDBF05686 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3970 0.4890 -4.8870 C.ar 1 UNK 0.0378 2 C1 3.4780 -0.2310 -5.3960 C.ar 1 UNK -0.0220 3 C2 3.9940 0.0900 -6.6360 C.ar 1 UNK 0.0427 4 C3 3.4480 1.1310 -7.3680 C.ar 1 UNK -0.0433 5 C4 2.3790 1.8510 -6.8650 C.ar 1 UNK -0.0586 6 C5 1.8510 1.5370 -5.6300 C.ar 1 UNK -0.0403 7 Cl 5.3350 -0.8080 -7.2760 Cl 1 UNK -0.0835 8 O 0.0690 -0.3160 -2.3210 O.3 1 UNK -0.4504 9 C6 0.6090 -0.1280 -3.5430 C.2 1 UNK 0.4045 10 N 1.8770 0.1730 -3.6580 N.am 1 UNK -0.2511 11 O1 -0.1590 -0.2500 -4.6460 O.2 1 UNK -0.2261 12 C7 0.9400 -0.1710 -1.1970 C.3 1 UNK 0.0913 13 C8 1.5770 -1.5230 -0.8680 C.3 1 UNK -0.0305 14 H 3.8909 -1.0014 -4.8474 H 1 UNK 0.0651 15 H1 3.8399 1.3706 -8.2921 H 1 UNK 0.0632 16 H2 1.9755 2.6252 -7.4154 H 1 UNK 0.0619 17 H3 1.0541 2.0757 -5.2562 H 1 UNK 0.0636 18 H4 2.4575 0.1727 -2.8628 H 1 UNK 0.1582 19 H5 0.3794 0.1739 -0.3534 H 1 UNK 0.0695 20 H6 1.7072 0.5378 -1.4292 H 1 UNK 0.0695 21 H7 0.8097 -2.2317 -0.6359 H 1 UNK 0.0262 22 H8 2.2290 -1.4148 -0.0265 H 1 UNK 0.0262 23 H9 2.1377 -1.8678 -1.7116 H 1 UNK 0.0262 @BOND 1 4 5 ar 2 4 3 ar 3 7 3 1 4 5 6 ar 5 3 2 ar 6 6 1 ar 7 2 1 ar 8 1 10 1 9 11 9 2 10 10 9 am 11 9 8 1 12 8 12 1 13 12 13 1 14 2 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 10 18 1 19 12 19 1 20 12 20 1 21 13 21 1 22 13 22 1 23 13 23 1 @MOLECULE FDBF05687 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9190 -0.6120 1.4460 C.3 1 UNK 0.0235 2 C1 0.7030 -2.0380 1.8840 C.2 1 UNK 0.2105 3 N -0.3850 -2.3670 2.4940 N.am 1 UNK -0.3293 4 O 1.6470 -2.9700 1.6370 O.2 1 UNK -0.2760 5 C2 0.3720 1.0840 -0.3050 C.3 1 UNK -0.0648 6 C3 0.2610 -0.3920 0.0830 C.3 1 UNK -0.0477 7 H 0.4833 0.0514 2.1636 H 1 UNK 0.0358 8 H1 1.9684 -0.4170 1.3710 H 1 UNK 0.0358 9 H2 -1.0735 -1.6867 2.6740 H 1 UNK 0.1449 10 H3 -0.5269 -3.2984 2.7796 H 1 UNK 0.1449 11 H4 -0.0884 1.2377 -1.2586 H 1 UNK 0.0230 12 H5 1.4038 1.3622 -0.3581 H 1 UNK 0.0230 13 H6 -0.1218 1.6842 0.4304 H 1 UNK 0.0230 14 H7 0.7548 -0.9922 -0.6524 H 1 UNK 0.0267 15 H8 -0.7709 -0.6701 0.1362 H 1 UNK 0.0267 @BOND 1 5 6 1 2 6 1 1 3 1 2 1 4 4 2 2 5 2 3 am 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 13 6 14 1 14 6 15 1 @MOLECULE FDBF05688 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7340 0.9140 1.6170 C.ar 1 UNK 0.1170 2 C1 4.0730 1.2510 1.4840 C.ar 1 UNK -0.0175 3 C2 4.4910 2.5400 1.7550 C.ar 1 UNK -0.0230 4 C3 3.5760 3.4920 2.1700 C.ar 1 UNK 0.1236 5 C4 2.2400 3.1560 2.3090 C.ar 1 UNK -0.0230 6 C5 1.8180 1.8700 2.0330 C.ar 1 UNK -0.0175 7 F 3.9870 4.7500 2.4400 F 1 UNK -0.2055 8 O 2.3210 -0.3520 1.3460 O.3 1 UNK -0.5068 9 H 4.7569 0.5393 1.1827 H 1 UNK 0.0655 10 H1 5.4858 2.7929 1.6479 H 1 UNK 0.0647 11 H2 1.5591 3.8668 2.6190 H 1 UNK 0.0647 12 H3 0.8220 1.6202 2.1361 H 1 UNK 0.0655 13 H4 2.9402 -0.9968 1.0652 H 1 UNK 0.2921 @BOND 1 8 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 7 1 9 2 9 1 10 3 10 1 11 5 11 1 12 6 12 1 13 8 13 1 @MOLECULE FDBF05689 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9450 2.9070 1.6040 C.3 1 UNK 0.4202 2 F 6.6670 1.7880 1.1770 F 1 UNK -0.1658 3 F1 6.0710 3.9320 0.6600 F 1 UNK -0.1658 4 F2 6.4460 3.3430 2.8350 F 1 UNK -0.1658 5 C1 2.7340 0.9140 1.6170 C.ar 1 UNK 0.1176 6 C2 4.0730 1.2510 1.4840 C.ar 1 UNK -0.0058 7 C3 4.4910 2.5400 1.7550 C.ar 1 UNK 0.0933 8 C4 3.5760 3.4920 2.1700 C.ar 1 UNK 0.1353 9 C5 2.2400 3.1560 2.3090 C.ar 1 UNK -0.0224 10 C6 1.8180 1.8700 2.0330 C.ar 1 UNK -0.0174 11 F3 3.9870 4.7500 2.4400 F 1 UNK -0.2049 12 O 2.3210 -0.3520 1.3460 O.3 1 UNK -0.5068 13 H 4.7569 0.5393 1.1827 H 1 UNK 0.0660 14 H1 1.5591 3.8668 2.6190 H 1 UNK 0.0647 15 H2 0.8220 1.6202 2.1361 H 1 UNK 0.0655 16 H3 2.9402 -0.9968 1.0652 H 1 UNK 0.2921 @BOND 1 3 1 1 2 2 1 1 3 12 5 1 4 6 5 ar 5 6 7 ar 6 1 7 1 7 1 4 1 8 5 10 ar 9 7 8 ar 10 10 9 ar 11 8 9 ar 12 8 11 1 13 6 13 1 14 9 14 1 15 10 15 1 16 12 16 1 @MOLECULE FDBF05690 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6690 -3.7770 2.7750 C.3 1 UNK 0.0001 2 C1 0.9190 -0.6120 1.4460 C.3 1 UNK 0.0237 3 C2 0.7030 -2.0380 1.8840 C.2 1 UNK 0.2128 4 N -0.3850 -2.3670 2.4940 N.am 1 UNK -0.3184 5 O 1.6470 -2.9700 1.6370 O.2 1 UNK -0.2758 6 C3 0.3720 1.0840 -0.3050 C.3 1 UNK -0.0648 7 C4 0.2610 -0.3920 0.0830 C.3 1 UNK -0.0476 8 H -1.6075 -3.8575 3.2825 H 1 UNK 0.0426 9 H1 0.1061 -4.1808 3.3923 H 1 UNK 0.0426 10 H2 -0.7129 -4.3221 1.8553 H 1 UNK 0.0426 11 H3 0.4833 0.0514 2.1636 H 1 UNK 0.0358 12 H4 1.9684 -0.4170 1.3710 H 1 UNK 0.0358 13 H5 -1.0242 -1.6712 2.7706 H 1 UNK 0.1484 14 H6 -0.0884 1.2377 -1.2586 H 1 UNK 0.0230 15 H7 1.4038 1.3622 -0.3581 H 1 UNK 0.0230 16 H8 -0.1218 1.6842 0.4304 H 1 UNK 0.0230 17 H9 0.7548 -0.9922 -0.6524 H 1 UNK 0.0267 18 H10 -0.7709 -0.6701 0.1362 H 1 UNK 0.0267 @BOND 1 6 7 1 2 7 2 1 3 2 3 1 4 5 3 2 5 3 4 am 6 4 1 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 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF05691 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3210 -0.3520 1.3460 O.3 1 UNK -0.3858 2 C -0.6690 -3.7770 2.7750 C.3 1 UNK 0.0001 3 C1 0.9190 -0.6120 1.4460 C.3 1 UNK 0.1202 4 C2 0.7030 -2.0380 1.8840 C.2 1 UNK 0.2383 5 N -0.3850 -2.3670 2.4940 N.am 1 UNK -0.3165 6 O1 1.6470 -2.9700 1.6370 O.2 1 UNK -0.2733 7 H 2.4604 0.5656 1.0641 H 1 UNK 0.2100 8 H1 -1.6075 -3.8575 3.2825 H 1 UNK 0.0426 9 H2 0.1061 -4.1808 3.3923 H 1 UNK 0.0426 10 H3 -0.7129 -4.3221 1.8553 H 1 UNK 0.0426 11 H4 0.4587 -0.4581 0.4924 H 1 UNK 0.0654 12 H5 0.4832 0.0516 2.1634 H 1 UNK 0.0654 13 H6 -1.0242 -1.6712 2.7706 H 1 UNK 0.1484 @BOND 1 1 3 1 2 3 4 1 3 6 4 2 4 4 5 am 5 5 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 5 13 1 @MOLECULE FDBF05692 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7340 0.9140 1.6170 C.ar 1 UNK 0.1214 2 C1 4.0730 1.2510 1.4840 C.ar 1 UNK -0.0172 3 C2 4.4910 2.5400 1.7550 C.ar 1 UNK -0.0230 4 C3 3.5760 3.4920 2.1700 C.ar 1 UNK 0.1236 5 C4 2.2400 3.1560 2.3090 C.ar 1 UNK -0.0230 6 C5 1.8180 1.8700 2.0330 C.ar 1 UNK -0.0172 7 F 3.9870 4.7500 2.4400 F 1 UNK -0.2055 8 O 2.3210 -0.3520 1.3460 O.3 1 UNK -0.4828 9 C6 0.9190 -0.6120 1.4460 C.3 1 UNK 0.1649 10 C7 0.7030 -2.0380 1.8840 C.2 1 UNK 0.2481 11 N -0.3850 -2.3670 2.4940 N.am 1 UNK -0.3265 12 O1 1.6470 -2.9700 1.6370 O.2 1 UNK -0.2723 13 H 4.7569 0.5393 1.1827 H 1 UNK 0.0655 14 H1 5.4858 2.7929 1.6479 H 1 UNK 0.0647 15 H2 1.5591 3.8668 2.6190 H 1 UNK 0.0647 16 H3 0.8220 1.6202 2.1361 H 1 UNK 0.0655 17 H4 0.4587 -0.4581 0.4924 H 1 UNK 0.0795 18 H5 0.4832 0.0516 2.1634 H 1 UNK 0.0795 19 H6 -1.0735 -1.6867 2.6740 H 1 UNK 0.1450 20 H7 -0.5269 -3.2984 2.7796 H 1 UNK 0.1450 @BOND 1 8 9 1 2 8 1 1 3 9 10 1 4 2 1 ar 5 2 3 ar 6 1 6 ar 7 12 10 2 8 3 4 ar 9 10 11 am 10 6 5 ar 11 4 5 ar 12 4 7 1 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 9 17 1 18 9 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF05693 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9430 -4.1810 2.0770 C.ar 1 UNK -0.0303 2 C1 -1.8960 -4.6850 0.7910 C.ar 1 UNK -0.0571 3 C2 -3.0640 -5.0600 0.1530 C.ar 1 UNK -0.0615 4 C3 -4.2790 -4.9210 0.7970 C.ar 1 UNK -0.0617 5 C4 -4.3260 -4.4120 2.0820 C.ar 1 UNK -0.0615 6 C5 -3.1580 -4.0410 2.7210 C.ar 1 UNK -0.0571 7 C6 -0.6690 -3.7770 2.7750 C.3 1 UNK 0.0368 8 C7 0.9190 -0.6120 1.4460 C.3 1 UNK 0.0122 9 C8 0.7030 -2.0380 1.8840 C.2 1 UNK 0.2102 10 N -0.3850 -2.3670 2.4940 N.am 1 UNK -0.3114 11 O 1.6470 -2.9700 1.6370 O.2 1 UNK -0.2761 12 H -0.9896 -4.7814 0.3071 H 1 UNK 0.0621 13 H1 -3.0285 -5.4438 -0.8043 H 1 UNK 0.0618 14 H2 -5.1510 -5.1970 0.3190 H 1 UNK 0.0618 15 H3 -5.2329 -4.3092 2.5636 H 1 UNK 0.0618 16 H4 -3.1930 -3.6594 3.6792 H 1 UNK 0.0621 17 H5 0.1394 -4.3814 2.4201 H 1 UNK 0.0512 18 H6 -0.7807 -3.9153 3.8301 H 1 UNK 0.0512 19 H7 1.8689 -0.5279 0.9607 H 1 UNK 0.0322 20 H8 0.8971 0.0309 2.3010 H 1 UNK 0.0322 21 H9 0.1443 -0.3267 0.7653 H 1 UNK 0.0322 22 H10 -1.0242 -1.6712 2.7706 H 1 UNK 0.1490 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 4 5 ar 5 8 9 1 6 11 9 2 7 9 10 am 8 1 6 ar 9 1 7 1 10 5 6 ar 11 10 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 8 20 1 21 8 21 1 22 10 22 1 @MOLECULE FDBF05694 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3210 -0.3520 1.3460 O.3 1 UNK -0.3826 2 C -0.6690 -3.7770 2.7750 C.3 1 UNK 0.0001 3 C1 0.9190 -0.6120 1.4460 C.3 1 UNK 0.1306 4 C2 0.7030 -2.0380 1.8840 C.2 1 UNK 0.2414 5 N -0.3850 -2.3670 2.4940 N.am 1 UNK -0.3163 6 O1 1.6470 -2.9700 1.6370 O.2 1 UNK -0.2730 7 C3 0.3720 1.0840 -0.3050 C.3 1 UNK -0.0625 8 C4 0.2610 -0.3920 0.0830 C.3 1 UNK -0.0211 9 H 2.4604 0.5656 1.0641 H 1 UNK 0.2104 10 H1 -1.6075 -3.8575 3.2825 H 1 UNK 0.0426 11 H2 0.1061 -4.1808 3.3923 H 1 UNK 0.0426 12 H3 -0.7129 -4.3221 1.8553 H 1 UNK 0.0426 13 H4 0.4833 0.0516 2.1634 H 1 UNK 0.0690 14 H5 -1.0242 -1.6712 2.7706 H 1 UNK 0.1484 15 H6 -0.0884 1.2377 -1.2586 H 1 UNK 0.0231 16 H7 1.4038 1.3622 -0.3581 H 1 UNK 0.0231 17 H8 -0.1218 1.6842 0.4304 H 1 UNK 0.0231 18 H9 0.7548 -0.9922 -0.6524 H 1 UNK 0.0292 19 H10 -0.7709 -0.6701 0.1362 H 1 UNK 0.0292 @BOND 1 7 8 1 2 8 3 1 3 1 3 1 4 3 4 1 5 6 4 2 6 4 5 am 7 5 2 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 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF05695 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.3210 -0.3520 1.3460 O.3 1 UNK -0.3858 2 C -1.9430 -4.1810 2.0770 C.ar 1 UNK -0.0303 3 C1 -1.8960 -4.6850 0.7910 C.ar 1 UNK -0.0571 4 C2 -3.0640 -5.0600 0.1530 C.ar 1 UNK -0.0615 5 C3 -4.2790 -4.9210 0.7970 C.ar 1 UNK -0.0617 6 C4 -4.3260 -4.4120 2.0820 C.ar 1 UNK -0.0615 7 C5 -3.1580 -4.0410 2.7210 C.ar 1 UNK -0.0571 8 C6 -0.6690 -3.7770 2.7750 C.3 1 UNK 0.0369 9 C7 0.9190 -0.6120 1.4460 C.3 1 UNK 0.1202 10 C8 0.7030 -2.0380 1.8840 C.2 1 UNK 0.2388 11 N -0.3850 -2.3670 2.4940 N.am 1 UNK -0.3093 12 O1 1.6470 -2.9700 1.6370 O.2 1 UNK -0.2733 13 H 2.4604 0.5656 1.0641 H 1 UNK 0.2100 14 H1 -0.9896 -4.7814 0.3071 H 1 UNK 0.0621 15 H2 -3.0285 -5.4438 -0.8043 H 1 UNK 0.0618 16 H3 -5.1510 -5.1970 0.3190 H 1 UNK 0.0618 17 H4 -5.2329 -4.3092 2.5636 H 1 UNK 0.0618 18 H5 -3.1930 -3.6594 3.6792 H 1 UNK 0.0621 19 H6 0.1394 -4.3814 2.4201 H 1 UNK 0.0512 20 H7 -0.7807 -3.9153 3.8301 H 1 UNK 0.0512 21 H8 0.4587 -0.4581 0.4924 H 1 UNK 0.0654 22 H9 0.4832 0.0516 2.1634 H 1 UNK 0.0654 23 H10 -1.0242 -1.6712 2.7706 H 1 UNK 0.1491 @BOND 1 4 3 ar 2 4 5 ar 3 3 2 ar 4 5 6 ar 5 1 9 1 6 9 10 1 7 12 10 2 8 10 11 am 9 2 7 ar 10 2 8 1 11 6 7 ar 12 11 8 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 9 22 1 23 11 23 1 @MOLECULE FDBF05696 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7340 0.9140 1.6170 C.ar 1 UNK 0.1214 2 C1 4.0730 1.2510 1.4840 C.ar 1 UNK -0.0172 3 C2 4.4910 2.5400 1.7550 C.ar 1 UNK -0.0230 4 C3 3.5760 3.4920 2.1700 C.ar 1 UNK 0.1236 5 C4 2.2400 3.1560 2.3090 C.ar 1 UNK -0.0230 6 C5 1.8180 1.8700 2.0330 C.ar 1 UNK -0.0172 7 F 3.9870 4.7500 2.4400 F 1 UNK -0.2055 8 O 2.3210 -0.3520 1.3460 O.3 1 UNK -0.4828 9 C6 -0.6690 -3.7770 2.7750 C.3 1 UNK 0.0002 10 C7 0.9190 -0.6120 1.4460 C.3 1 UNK 0.1651 11 C8 0.7030 -2.0380 1.8840 C.2 1 UNK 0.2504 12 N -0.3850 -2.3670 2.4940 N.am 1 UNK -0.3156 13 O1 1.6470 -2.9700 1.6370 O.2 1 UNK -0.2721 14 H 4.7569 0.5393 1.1827 H 1 UNK 0.0655 15 H1 5.4858 2.7929 1.6479 H 1 UNK 0.0647 16 H2 1.5591 3.8668 2.6190 H 1 UNK 0.0647 17 H3 0.8220 1.6202 2.1361 H 1 UNK 0.0655 18 H4 -1.6075 -3.8575 3.2825 H 1 UNK 0.0426 19 H5 0.1061 -4.1808 3.3923 H 1 UNK 0.0426 20 H6 -0.7129 -4.3221 1.8553 H 1 UNK 0.0426 21 H7 0.4587 -0.4581 0.4924 H 1 UNK 0.0795 22 H8 0.4832 0.0516 2.1634 H 1 UNK 0.0795 23 H9 -1.0242 -1.6712 2.7706 H 1 UNK 0.1485 @BOND 1 8 10 1 2 8 1 1 3 10 11 1 4 2 1 ar 5 2 3 ar 6 1 6 ar 7 13 11 2 8 3 4 ar 9 11 12 am 10 6 5 ar 11 4 5 ar 12 4 7 1 13 12 9 1 14 2 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 9 18 1 19 9 19 1 20 9 20 1 21 10 21 1 22 10 22 1 23 12 23 1 @MOLECULE FDBF05697 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7340 0.9140 1.6170 C.ar 1 UNK -0.0616 2 C1 4.0730 1.2510 1.4840 C.ar 1 UNK -0.0590 3 C2 4.4910 2.5400 1.7550 C.ar 1 UNK -0.0265 4 C3 3.5760 3.4920 2.1700 C.ar 1 UNK 0.1234 5 C4 2.2400 3.1560 2.3090 C.ar 1 UNK -0.0265 6 C5 1.8180 1.8700 2.0330 C.ar 1 UNK -0.0590 7 F 3.9870 4.7500 2.4400 F 1 UNK -0.2055 8 H 2.4194 -0.0462 1.4069 H 1 UNK 0.0618 9 H1 4.7569 0.5393 1.1827 H 1 UNK 0.0618 10 H2 5.4858 2.7929 1.6479 H 1 UNK 0.0646 11 H3 1.5591 3.8668 2.6190 H 1 UNK 0.0646 12 H4 0.8220 1.6202 2.1361 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 FDBF05698 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4240 -2.8980 -1.3140 C.ar 1 UNK 0.0476 2 C1 -0.5390 -4.1100 -0.6190 C.ar 1 UNK -0.0366 3 C2 -1.7740 -4.7610 -0.5590 C.ar 1 UNK -0.0247 4 C3 -2.8710 -4.2170 -1.1920 C.ar 1 UNK 0.1235 5 C4 -2.7540 -3.0140 -1.8880 C.ar 1 UNK -0.0247 6 C5 -1.5330 -2.3580 -1.9480 C.ar 1 UNK -0.0366 7 F -4.0630 -4.8500 -1.1370 F 1 UNK -0.2055 8 S 0.8560 -0.5850 -1.3500 S.3 1 UNK -0.0061 9 O 0.0470 -0.1930 -2.4500 O.3 1 UNK -0.2642 10 O1 2.2440 -0.2810 -1.3150 O.3 1 UNK -0.2642 11 N 0.8020 -2.2400 -1.3730 N.pl3 1 UNK -0.2252 12 H 0.2856 -4.5200 -0.1533 H 1 UNK 0.0637 13 H1 -1.8648 -5.6489 -0.0409 H 1 UNK 0.0647 14 H2 -3.5784 -2.6105 -2.3599 H 1 UNK 0.0647 15 H3 -1.4500 -1.4683 -2.4643 H 1 UNK 0.0637 16 H4 -0.8660 -0.4842 -2.2999 H 1 UNK 0.2435 17 H5 2.3639 0.6814 -1.2996 H 1 UNK 0.2435 18 H6 1.6368 -2.7589 -1.4284 H 1 UNK 0.1730 @BOND 1 9 8 1 2 6 5 ar 3 6 1 ar 4 5 4 ar 5 11 8 1 6 11 1 1 7 8 10 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 9 16 1 17 10 17 1 18 11 18 1 @MOLECULE FDBF05700 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6380 -4.6910 0.0570 C.2 1 UNK 0.0769 2 N 1.7910 -4.0810 -0.0010 N.am 1 UNK -0.3518 3 S 0.4860 -6.2070 0.9410 S.2 1 UNK -0.0352 4 C1 -0.4240 -2.8980 -1.3140 C.ar 1 UNK -0.0521 5 C2 -0.5390 -4.1100 -0.6190 C.ar 1 UNK 0.0056 6 C3 -1.7740 -4.7610 -0.5590 C.ar 1 UNK -0.0170 7 C4 -2.8710 -4.2170 -1.1920 C.ar 1 UNK 0.1240 8 C5 -2.7540 -3.0140 -1.8880 C.ar 1 UNK -0.0264 9 C6 -1.5330 -2.3580 -1.9480 C.ar 1 UNK -0.0584 10 F -4.0630 -4.8500 -1.1370 F 1 UNK -0.2055 11 H 1.8753 -3.2337 -0.4952 H 1 UNK 0.1428 12 H1 2.5760 -4.4683 0.4495 H 1 UNK 0.1428 13 H2 0.4838 -2.4087 -1.3538 H 1 UNK 0.0624 14 H3 -1.8648 -5.6489 -0.0409 H 1 UNK 0.0653 15 H4 -3.5784 -2.6105 -2.3599 H 1 UNK 0.0646 16 H5 -1.4500 -1.4683 -2.4643 H 1 UNK 0.0619 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 4 5 ar 5 7 10 1 6 7 6 ar 7 5 6 ar 8 5 1 1 9 2 1 1 10 1 3 2 11 2 11 1 12 2 12 1 13 4 13 1 14 6 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF05702 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4240 -2.8980 -1.3140 C.ar 1 UNK 0.0478 2 C1 -0.5390 -4.1100 -0.6190 C.ar 1 UNK -0.0366 3 C2 -1.7740 -4.7610 -0.5590 C.ar 1 UNK -0.0247 4 C3 -2.8710 -4.2170 -1.1920 C.ar 1 UNK 0.1235 5 C4 -2.7540 -3.0140 -1.8880 C.ar 1 UNK -0.0247 6 C5 -1.5330 -2.3580 -1.9480 C.ar 1 UNK -0.0366 7 F -4.0630 -4.8500 -1.1370 F 1 UNK -0.2055 8 S 0.8560 -0.5850 -1.3500 S.O2 1 UNK 0.0428 9 O 0.0470 -0.1930 -2.4500 O.2 1 UNK -0.1552 10 O1 2.2440 -0.2810 -1.3150 O.2 1 UNK -0.1552 11 N 0.8020 -2.2400 -1.3730 N.pl3 1 UNK -0.2206 12 C6 0.0540 1.3950 0.3580 C.3 1 UNK -0.0440 13 C7 0.0650 -0.1290 0.2170 C.3 1 UNK 0.0820 14 H 0.2856 -4.5200 -0.1533 H 1 UNK 0.0637 15 H1 -1.8648 -5.6489 -0.0409 H 1 UNK 0.0647 16 H2 -3.5784 -2.6105 -2.3599 H 1 UNK 0.0647 17 H3 -1.4500 -1.4683 -2.4643 H 1 UNK 0.0637 18 H4 1.6368 -2.7589 -1.4284 H 1 UNK 0.1733 19 H5 -0.4126 1.6643 1.2825 H 1 UNK 0.0246 20 H6 -0.4922 1.8245 -0.4557 H 1 UNK 0.0246 21 H7 1.0592 1.7616 0.3458 H 1 UNK 0.0246 22 H8 0.6112 -0.5586 1.0306 H 1 UNK 0.0515 23 H9 -0.9401 -0.4957 0.2293 H 1 UNK 0.0515 @BOND 1 9 8 2 2 6 5 ar 3 6 1 ar 4 5 4 ar 5 11 8 1 6 11 1 1 7 8 10 2 8 8 13 1 9 1 2 ar 10 4 7 1 11 4 3 ar 12 2 3 ar 13 13 12 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 12 20 1 21 12 21 1 22 13 22 1 23 13 23 1 @MOLECULE FDBF05705 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8320 -2.2030 3.5550 C.3 1 UNK -0.0383 2 C1 1.6850 -2.6290 4.7520 C.3 1 UNK -0.0246 3 N 1.5300 -2.5480 2.3090 N.4 1 UNK 0.2183 4 H -0.1092 -2.7108 3.5890 H 1 UNK 0.0810 5 H1 0.6685 -1.1462 3.5915 H 1 UNK 0.0810 6 H2 1.8484 -3.6858 4.7154 H 1 UNK 0.0281 7 H3 1.1768 -2.3779 5.6595 H 1 UNK 0.0281 8 H4 2.6262 -2.1211 4.7180 H 1 UNK 0.0281 9 H5 1.6858 -3.5554 2.2743 H 1 UNK 0.1994 10 H6 2.4272 -2.0639 2.2766 H 1 UNK 0.1994 11 H7 0.9616 -2.2642 1.5111 H 1 UNK 0.1994 @BOND 1 3 1 1 2 1 2 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 FDBF05706 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8320 -2.2030 3.5550 C.3 1 UNK -0.0368 2 C1 1.6850 -2.6290 4.7520 C.3 1 UNK -0.0245 3 C2 1.3870 -1.4780 1.3120 C.3 1 UNK -0.0449 4 N 1.5300 -2.5480 2.3090 N.4 1 UNK 0.2246 5 H -0.1092 -2.7108 3.5890 H 1 UNK 0.0811 6 H1 0.6685 -1.1462 3.5915 H 1 UNK 0.0811 7 H2 1.8484 -3.6858 4.7154 H 1 UNK 0.0281 8 H3 1.1768 -2.3779 5.6595 H 1 UNK 0.0281 9 H4 2.6262 -2.1211 4.7180 H 1 UNK 0.0281 10 H5 1.9033 -1.7538 0.4163 H 1 UNK 0.0777 11 H6 1.8037 -0.5717 1.6992 H 1 UNK 0.0777 12 H7 0.3499 -1.3294 1.0946 H 1 UNK 0.0777 13 H8 2.5204 -2.6874 2.5090 H 1 UNK 0.2011 14 H9 1.1183 -3.4014 1.9313 H 1 UNK 0.2011 @BOND 1 3 4 1 2 4 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 3 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF05707 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3870 -1.4780 1.3120 C.3 1 UNK -0.0354 2 N 1.5300 -2.5480 2.3090 N.4 1 UNK 0.2185 3 C1 3.1210 1.9430 0.9770 C.3 1 UNK -0.0651 4 C2 2.1800 0.7890 0.6260 C.3 1 UNK -0.0511 5 C3 2.3280 -0.3250 1.6640 C.3 1 UNK -0.0129 6 H 1.6351 -1.8578 0.3429 H 1 UNK 0.0813 7 H1 0.3766 -1.1258 1.3088 H 1 UNK 0.0813 8 H2 2.4932 -2.8835 2.3118 H 1 UNK 0.1994 9 H3 0.9027 -3.3173 2.0745 H 1 UNK 0.1994 10 H4 1.2934 -2.1859 3.2327 H 1 UNK 0.1994 11 H5 3.0169 2.7217 0.2506 H 1 UNK 0.0230 12 H6 4.1314 1.5909 0.9801 H 1 UNK 0.0230 13 H7 2.8729 2.3235 1.9458 H 1 UNK 0.0230 14 H8 2.4282 0.4087 -0.3429 H 1 UNK 0.0264 15 H9 1.1697 1.1414 0.6233 H 1 UNK 0.0264 16 H10 2.0796 0.0550 2.6329 H 1 UNK 0.0317 17 H11 3.3383 -0.6775 1.6674 H 1 UNK 0.0317 @BOND 1 4 3 1 2 4 5 1 3 1 5 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 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 @MOLECULE FDBF05708 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8320 -2.2030 3.5550 C.3 1 UNK -0.0366 2 C1 1.6850 -2.6290 4.7520 C.3 1 UNK -0.0245 3 C2 1.3870 -1.4780 1.3120 C.3 1 UNK -0.0366 4 N 1.5300 -2.5480 2.3090 N.4 1 UNK 0.2266 5 C3 2.3280 -0.3250 1.6640 C.3 1 UNK -0.0245 6 H -0.1092 -2.7108 3.5890 H 1 UNK 0.0811 7 H1 0.6685 -1.1462 3.5915 H 1 UNK 0.0811 8 H2 1.8484 -3.6858 4.7154 H 1 UNK 0.0281 9 H3 1.1768 -2.3779 5.6595 H 1 UNK 0.0281 10 H4 2.6262 -2.1211 4.7180 H 1 UNK 0.0281 11 H5 1.6351 -1.8578 0.3429 H 1 UNK 0.0811 12 H6 0.3766 -1.1258 1.3088 H 1 UNK 0.0811 13 H7 2.5204 -2.6874 2.5090 H 1 UNK 0.2013 14 H8 1.1183 -3.4014 1.9313 H 1 UNK 0.2013 15 H9 3.3383 -0.6774 1.6671 H 1 UNK 0.0281 16 H10 2.0798 0.0548 2.6330 H 1 UNK 0.0281 17 H11 2.2243 0.4543 0.9381 H 1 UNK 0.0281 @BOND 1 3 5 1 2 3 4 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 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 FDBF05709 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0462 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0550 3 S -1.7000 -0.6320 0.0150 S.3 1 UNK -0.1028 4 O -2.3250 -0.3510 1.2590 O.3 1 UNK -0.2808 5 O1 -2.3490 -0.3380 -1.2140 O.3 1 UNK -0.2808 6 H 0.9848 1.8965 0.0023 H 1 UNK 0.0245 7 H1 -0.5199 1.8712 0.8902 H 1 UNK 0.0245 8 H2 -0.5365 1.8801 -0.8570 H 1 UNK 0.0245 9 H3 0.5195 -0.3582 0.8690 H 1 UNK 0.0493 10 H4 0.5030 -0.3493 -0.8782 H 1 UNK 0.0493 11 H5 -3.2327 -0.6928 1.2493 H 1 UNK 0.2417 12 H6 -1.7754 -0.5962 -1.9524 H 1 UNK 0.2417 @BOND 1 5 3 1 2 2 1 1 3 2 3 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 4 11 1 11 5 12 1 @MOLECULE FDBF05710 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5460 -2.1460 0.0050 O.3 1 UNK -0.5068 2 C -1.1590 -2.6700 1.1990 C.ar 1 UNK 0.1174 3 C1 -2.1100 -3.0580 2.1320 C.ar 1 UNK -0.0129 4 C2 -1.7120 -3.5940 3.3370 C.ar 1 UNK 0.0066 5 C3 -0.3650 -3.7360 3.6430 C.ar 1 UNK 0.1245 6 C4 0.5850 -3.3420 2.7040 C.ar 1 UNK -0.0162 7 C5 0.1890 -2.8150 1.4920 C.ar 1 UNK -0.0167 8 O1 -0.1960 -4.2630 4.8880 O.3 1 UNK -0.4908 9 C6 -1.4130 -4.9090 5.2980 C.3 1 UNK 0.0988 10 C7 -2.4960 -4.1210 4.5230 C.3 1 UNK 0.0277 11 C8 -3.0460 -2.9720 5.3700 C.3 1 UNK -0.0525 12 C9 -3.6240 -5.0480 4.0650 C.3 1 UNK -0.0525 13 H -0.9015 -1.8849 -0.6230 H 1 UNK 0.2921 14 H1 -3.1144 -2.9451 1.9234 H 1 UNK 0.0658 15 H2 1.5898 -3.4447 2.9157 H 1 UNK 0.0655 16 H3 0.8989 -2.5274 0.8003 H 1 UNK 0.0655 17 H4 -1.4141 -5.9420 5.0191 H 1 UNK 0.0705 18 H5 -1.5605 -4.9021 6.3578 H 1 UNK 0.0705 19 H6 -3.7915 -2.4436 4.8133 H 1 UNK 0.0239 20 H7 -2.2501 -2.3035 5.6242 H 1 UNK 0.0239 21 H8 -3.4811 -3.3652 6.2650 H 1 UNK 0.0239 22 H9 -3.2158 -5.8422 3.4755 H 1 UNK 0.0239 23 H10 -4.3259 -4.4929 3.4784 H 1 UNK 0.0239 24 H11 -4.1191 -5.4571 4.9208 H 1 UNK 0.0239 @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 10 1 9 5 8 1 10 12 10 1 11 10 9 1 12 10 11 1 13 8 9 1 14 1 13 1 15 3 14 1 16 6 15 1 17 7 16 1 18 9 17 1 19 9 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 FDBF05711 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5460 -2.1460 0.0050 O.2 1 UNK -0.1853 2 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0467 3 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0519 4 S -1.7000 -0.6320 0.0150 S.3 1 UNK -0.0808 5 O1 -2.3250 -0.3510 1.2590 O.3 1 UNK -0.7245 6 O2 -2.3490 -0.3380 -1.2140 O.2 1 UNK -0.1853 7 H 0.9848 1.8965 0.0023 H 1 UNK 0.0245 8 H1 -0.5199 1.8712 0.8902 H 1 UNK 0.0245 9 H2 -0.5365 1.8801 -0.8570 H 1 UNK 0.0245 10 H3 0.5195 -0.3582 0.8690 H 1 UNK 0.0487 11 H4 0.5030 -0.3493 -0.8782 H 1 UNK 0.0487 @BOND 1 6 4 2 2 3 2 1 3 3 4 1 4 1 4 2 5 4 5 1 6 2 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 @MOLECULE FDBF05712 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0580 0.7820 5.4290 C.3 1 UNK -0.0391 2 C1 5.8320 0.0900 6.5210 C.ar 1 UNK -0.0416 3 C2 5.4550 -1.1850 6.9460 C.ar 1 UNK 0.0002 4 C3 6.1820 -1.8220 7.9540 C.ar 1 UNK -0.0526 5 C4 7.2600 -1.1830 8.5310 C.ar 1 UNK -0.0611 6 C5 7.6250 0.0840 8.1090 C.ar 1 UNK -0.0615 7 C6 6.9120 0.7180 7.1070 C.ar 1 UNK -0.0582 8 C7 4.3000 -1.8630 6.3230 C.2 1 UNK 0.0719 9 O 3.6050 -1.2680 5.5230 O.co2 1 UNK -0.5446 10 O1 4.0170 -3.1410 6.6420 O.co2 1 UNK -0.5446 11 H 4.2624 0.1473 5.0986 H 1 UNK 0.0278 12 H1 5.7107 0.9927 4.6077 H 1 UNK 0.0278 13 H2 4.6512 1.6974 5.8052 H 1 UNK 0.0278 14 H3 5.9135 -2.7682 8.2664 H 1 UNK 0.0624 15 H4 7.7956 -1.6506 9.2790 H 1 UNK 0.0618 16 H5 8.4323 0.5576 8.5437 H 1 UNK 0.0618 17 H6 7.1885 1.6628 6.7972 H 1 UNK 0.0620 @BOND 1 1 2 1 2 9 8 ar 3 8 10 ar 4 8 3 1 5 2 3 ar 6 2 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 1 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF05713 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3200 -0.6710 -0.0060 O.3 1 UNK -0.3923 2 C 0.4870 0.8590 0.4790 C.3 1 UNK -0.0392 3 C1 0.0750 -0.6030 0.2960 C.3 1 UNK 0.0496 4 C2 0.3550 -1.3770 1.5860 C.3 1 UNK -0.0392 5 H -1.4981 -0.1805 -0.8237 H 1 UNK 0.2098 6 H1 0.2912 1.4003 -0.4230 H 1 UNK 0.0254 7 H2 1.5315 0.9095 0.7057 H 1 UNK 0.0254 8 H3 -0.0736 1.2897 1.2822 H 1 UNK 0.0254 9 H4 0.6354 -1.0332 -0.5076 H 1 UNK 0.0588 10 H5 -0.2057 -0.9464 2.3892 H 1 UNK 0.0254 11 H6 1.3995 -1.3263 1.8128 H 1 UNK 0.0254 12 H7 0.0670 -2.3995 1.4581 H 1 UNK 0.0254 @BOND 1 1 3 1 2 3 2 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 FDBF05714 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2320 -3.1390 -5.0430 C.ar 1 UNK 0.0806 2 C1 4.0090 -2.7300 -6.1100 C.ar 1 UNK -0.0373 3 C2 3.8480 -3.3210 -7.3490 C.ar 1 UNK -0.0600 4 C3 2.9050 -4.3160 -7.5230 C.ar 1 UNK -0.0616 5 C4 2.1240 -4.7220 -6.4570 C.ar 1 UNK -0.0600 6 C5 2.2880 -4.1340 -5.2170 C.ar 1 UNK -0.0373 7 S 3.4410 -2.3900 -3.4620 S.3 1 UNK -0.0684 8 O 4.7590 -1.8580 -3.4410 O.3 1 UNK -0.2765 9 O1 2.9660 -3.3280 -2.5070 O.3 1 UNK -0.2765 10 H 4.7096 -1.9832 -5.9817 H 1 UNK 0.0636 11 H1 4.4322 -3.0191 -8.1444 H 1 UNK 0.0618 12 H2 2.7838 -4.7560 -8.4486 H 1 UNK 0.0618 13 H3 1.4186 -5.4640 -6.5871 H 1 UNK 0.0618 14 H4 1.7057 -4.4377 -4.4209 H 1 UNK 0.0636 15 H5 4.8697 -1.2392 -4.1797 H 1 UNK 0.2421 16 H6 2.0447 -3.5555 -2.7078 H 1 UNK 0.2421 @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 1 7 1 8 7 8 1 9 7 9 1 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 FDBF05715 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 P -1.9020 -1.4440 -1.2920 P.3 1 UNK 0.0731 2 S -1.0570 -3.0970 -1.4590 S.3 1 UNK -0.1255 3 O -1.3200 -0.6710 -0.0060 O.3 1 UNK -0.3476 4 C 0.4870 0.8590 0.4790 C.3 1 UNK -0.0386 5 C1 0.0750 -0.6030 0.2960 C.3 1 UNK 0.0580 6 C2 0.3550 -1.3770 1.5860 C.3 1 UNK -0.0386 7 H -3.2600 -1.6352 -1.1381 H 1 UNK 0.0987 8 H1 0.2813 -2.9087 -1.6107 H 1 UNK 0.1085 9 H2 0.2912 1.4003 -0.4230 H 1 UNK 0.0255 10 H3 1.5315 0.9095 0.7057 H 1 UNK 0.0255 11 H4 -0.0736 1.2897 1.2822 H 1 UNK 0.0255 12 H5 0.6354 -1.0332 -0.5076 H 1 UNK 0.0594 13 H6 -0.2057 -0.9464 2.3892 H 1 UNK 0.0255 14 H7 1.3995 -1.3263 1.8128 H 1 UNK 0.0255 15 H8 0.0670 -2.3995 1.4581 H 1 UNK 0.0255 @BOND 1 2 1 1 2 1 3 1 3 3 5 1 4 5 4 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 FDBF05716 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9640 -1.3050 -3.4320 C.3 1 UNK 0.0052 2 S 3.4410 -2.3900 -3.4620 S.3 1 UNK -0.0237 3 O 4.7590 -1.8580 -3.4410 O.3 1 UNK -0.2669 4 O1 2.9660 -3.3280 -2.5070 O.3 1 UNK -0.2669 5 N 2.4130 -1.0930 -3.3950 N.3 1 UNK -0.2027 6 H 0.4639 -0.3605 -3.3792 H 1 UNK 0.0405 7 H1 0.6708 -1.9108 -2.6002 H 1 UNK 0.0405 8 H2 0.6989 -1.7985 -4.3436 H 1 UNK 0.0405 9 H3 4.8697 -1.2392 -4.1797 H 1 UNK 0.2432 10 H4 3.5396 -4.1103 -2.5092 H 1 UNK 0.2432 11 H5 2.6433 -0.4933 -4.1873 H 1 UNK 0.1470 @BOND 1 2 3 1 2 2 5 1 3 2 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 3 9 1 9 4 10 1 10 5 11 1 @MOLECULE FDBF05717 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9640 -1.3050 -3.4320 C.3 1 UNK 0.0139 2 C1 0.2500 -0.0270 -2.9870 C.3 1 UNK -0.0510 3 S 3.4410 -2.3900 -3.4620 S.3 1 UNK -0.0235 4 O 4.7590 -1.8580 -3.4410 O.3 1 UNK -0.2669 5 O1 2.9660 -3.3280 -2.5070 O.3 1 UNK -0.2669 6 N 2.4130 -1.0930 -3.3950 N.3 1 UNK -0.1999 7 H 0.7039 -2.1068 -2.7729 H 1 UNK 0.0438 8 H1 0.6650 -1.5518 -4.4293 H 1 UNK 0.0438 9 H2 0.5490 0.2198 -1.9897 H 1 UNK 0.0242 10 H3 -0.8084 -0.1819 -3.0140 H 1 UNK 0.0242 11 H4 0.5101 0.7748 -3.6461 H 1 UNK 0.0242 12 H5 4.8697 -1.2392 -4.1797 H 1 UNK 0.2432 13 H6 3.5396 -4.1103 -2.5092 H 1 UNK 0.2432 14 H7 2.6433 -0.4933 -4.1873 H 1 UNK 0.1473 @BOND 1 3 4 1 2 3 6 1 3 3 5 1 4 1 6 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 4 12 1 12 5 13 1 13 6 14 1 @MOLECULE FDBF05718 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9640 -1.3050 -3.4320 C.3 1 UNK 0.0059 2 C1 3.2320 -3.1390 -5.0430 C.ar 1 UNK 0.1052 3 C2 4.0090 -2.7300 -6.1100 C.ar 1 UNK -0.0354 4 C3 3.8480 -3.3210 -7.3490 C.ar 1 UNK -0.0599 5 C4 2.9050 -4.3160 -7.5230 C.ar 1 UNK -0.0616 6 C5 2.1240 -4.7220 -6.4570 C.ar 1 UNK -0.0599 7 C6 2.2880 -4.1340 -5.2170 C.ar 1 UNK -0.0354 8 S 3.4410 -2.3900 -3.4620 S.O2 1 UNK 0.0582 9 O 4.7590 -1.8580 -3.4410 O.2 1 UNK -0.1531 10 O1 2.9660 -3.3280 -2.5070 O.2 1 UNK -0.1531 11 N 2.4130 -1.0930 -3.3950 N.3 1 UNK -0.1930 12 H 0.4639 -0.3605 -3.3792 H 1 UNK 0.0405 13 H1 0.6708 -1.9108 -2.6002 H 1 UNK 0.0405 14 H2 0.6989 -1.7985 -4.3436 H 1 UNK 0.0405 15 H3 4.7096 -1.9832 -5.9817 H 1 UNK 0.0637 16 H4 4.4322 -3.0191 -8.1444 H 1 UNK 0.0618 17 H5 2.7838 -4.7560 -8.4486 H 1 UNK 0.0618 18 H6 1.4186 -5.4640 -6.5871 H 1 UNK 0.0618 19 H7 1.7057 -4.4377 -4.4209 H 1 UNK 0.0637 20 H8 2.6433 -0.4933 -4.1873 H 1 UNK 0.1477 @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 2 8 1 8 8 9 2 9 8 11 1 10 8 10 2 11 1 11 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 11 20 1 @MOLECULE FDBF05719 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9640 -1.3050 -3.4320 C.3 1 UNK 0.0146 2 C1 0.2500 -0.0270 -2.9870 C.3 1 UNK -0.0510 3 C2 3.2320 -3.1390 -5.0430 C.ar 1 UNK 0.1052 4 C3 4.0090 -2.7300 -6.1100 C.ar 1 UNK -0.0354 5 C4 3.8480 -3.3210 -7.3490 C.ar 1 UNK -0.0599 6 C5 2.9050 -4.3160 -7.5230 C.ar 1 UNK -0.0616 7 C6 2.1240 -4.7220 -6.4570 C.ar 1 UNK -0.0599 8 C7 2.2880 -4.1340 -5.2170 C.ar 1 UNK -0.0354 9 S 3.4410 -2.3900 -3.4620 S.O2 1 UNK 0.0584 10 O 4.7590 -1.8580 -3.4410 O.2 1 UNK -0.1531 11 O1 2.9660 -3.3280 -2.5070 O.2 1 UNK -0.1531 12 N 2.4130 -1.0930 -3.3950 N.3 1 UNK -0.1902 13 H 0.7039 -2.1068 -2.7729 H 1 UNK 0.0438 14 H1 0.6650 -1.5518 -4.4293 H 1 UNK 0.0438 15 H2 0.5490 0.2198 -1.9897 H 1 UNK 0.0242 16 H3 -0.8084 -0.1819 -3.0140 H 1 UNK 0.0242 17 H4 0.5101 0.7748 -3.6461 H 1 UNK 0.0242 18 H5 4.7096 -1.9832 -5.9817 H 1 UNK 0.0637 19 H6 4.4322 -3.0191 -8.1444 H 1 UNK 0.0618 20 H7 2.7838 -4.7560 -8.4486 H 1 UNK 0.0618 21 H8 1.4186 -5.4640 -6.5871 H 1 UNK 0.0618 22 H9 1.7057 -4.4377 -4.4209 H 1 UNK 0.0637 23 H10 2.6433 -0.4933 -4.1873 H 1 UNK 0.1480 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 8 ar 5 4 3 ar 6 8 3 ar 7 3 9 1 8 9 10 2 9 9 12 1 10 9 11 2 11 1 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 4 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 12 23 1 @MOLECULE FDBF05720 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6950 -0.6840 -0.0370 C.2 1 UNK 0.3318 2 O 4.8260 0.0420 -0.0450 O.2 1 UNK -0.5091 3 C1 6.0350 -0.5610 -0.0540 C.2 1 UNK 0.4912 4 C2 6.0600 -2.0310 -0.0690 C.ar 1 UNK 0.1421 5 C3 4.8210 -2.7130 -0.0660 C.ar 1 UNK 0.0916 6 N 3.6760 -1.9900 -0.0500 N.2 1 UNK -0.1711 7 C4 4.8090 -4.1100 -0.0790 C.ar 1 UNK -0.0350 8 C5 6.0000 -4.8010 -0.0960 C.ar 1 UNK -0.0597 9 C6 7.2140 -4.1280 -0.0990 C.ar 1 UNK -0.0607 10 C7 7.2520 -2.7500 -0.0850 C.ar 1 UNK -0.0401 11 O1 7.0640 0.0880 -0.0550 O.2 1 UNK -0.1903 12 H 2.7931 -0.1827 -0.0197 H 1 UNK 0.1927 13 H1 4.7754 0.9776 -0.0443 H 1 UNK 0.5662 14 H2 3.9125 -4.6212 -0.0759 H 1 UNK 0.0639 15 H3 5.9899 -5.8329 -0.1067 H 1 UNK 0.0618 16 H4 8.0959 -4.6639 -0.1118 H 1 UNK 0.0618 17 H5 8.1575 -2.2550 -0.0864 H 1 UNK 0.0628 @BOND 1 1 2 1 2 1 6 2 3 2 3 1 4 3 4 1 5 3 11 2 6 4 5 ar 7 4 10 ar 8 5 6 1 9 5 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 1 12 1 14 2 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 @MOLECULE FDBF05723 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6170 0.2860 4.9710 O.3 1 UNK -0.3809 2 C -0.5300 1.1370 5.0210 C.3 1 UNK 0.1488 3 C1 -1.7990 0.2850 4.9590 C.3 1 UNK -0.0285 4 C2 -0.5150 1.9240 6.3070 C.2 1 UNK 0.3355 5 O1 0.3850 1.7720 7.0980 O.2 1 UNK -0.2479 6 O2 -1.5020 2.7940 6.5720 O.3 1 UNK -0.4661 7 C3 -1.4230 3.5170 7.8290 C.3 1 UNK 0.0817 8 H 0.6079 -0.2206 4.1439 H 1 UNK 0.2105 9 H1 -0.5118 1.8109 4.1901 H 1 UNK 0.0707 10 H2 -1.8171 -0.3889 5.7899 H 1 UNK 0.0260 11 H3 -1.8093 -0.2736 4.0465 H 1 UNK 0.0260 12 H4 -2.6582 0.9216 4.9972 H 1 UNK 0.0260 13 H5 -2.2640 4.1727 7.9168 H 1 UNK 0.0661 14 H6 -0.5197 4.0900 7.8547 H 1 UNK 0.0661 15 H7 -1.4271 2.8210 8.6417 H 1 UNK 0.0661 @BOND 1 3 2 1 2 1 2 1 3 2 4 1 4 4 6 1 5 4 5 2 6 6 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 3 12 1 12 7 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBF05724 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6170 0.2860 4.9710 O.3 1 UNK -0.5065 2 C 0.7850 -0.1000 1.3570 C.ar 1 UNK -0.0583 3 C1 0.3510 0.2980 2.6070 C.ar 1 UNK -0.0199 4 C2 1.0460 -0.1000 3.7400 C.ar 1 UNK 0.1197 5 C3 2.1810 -0.8870 3.6150 C.ar 1 UNK -0.0090 6 C4 2.6140 -1.2780 2.3620 C.ar 1 UNK -0.0554 7 C5 1.9170 -0.8850 1.2350 C.ar 1 UNK -0.0613 8 C6 2.9410 -1.3150 4.8430 C.3 1 UNK -0.0363 9 H -0.1500 0.8177 5.0544 H 1 UNK 0.2921 10 H1 0.2642 0.1887 0.5141 H 1 UNK 0.0619 11 H2 -0.4890 0.8906 2.6978 H 1 UNK 0.0654 12 H3 3.4584 -1.8638 2.2678 H 1 UNK 0.0621 13 H4 2.2420 -1.1780 0.3004 H 1 UNK 0.0618 14 H5 3.7803 -1.9119 4.5530 H 1 UNK 0.0279 15 H6 2.2985 -1.8879 5.4785 H 1 UNK 0.0279 16 H7 3.2841 -0.4492 5.3699 H 1 UNK 0.0279 @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 8 1 8 4 1 1 9 1 9 1 10 2 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 FDBF05726 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6170 0.2860 4.9710 O.3 1 UNK -0.5068 2 C 0.7850 -0.1000 1.3570 C.ar 1 UNK -0.0442 3 C1 0.3510 0.2980 2.6070 C.ar 1 UNK -0.0170 4 C2 1.0460 -0.1000 3.7400 C.ar 1 UNK 0.1171 5 C3 2.1810 -0.8870 3.6150 C.ar 1 UNK -0.0202 6 C4 2.6140 -1.2780 2.3620 C.ar 1 UNK -0.0581 7 C5 1.9170 -0.8850 1.2350 C.ar 1 UNK -0.0584 8 C6 0.5900 1.6540 -0.3840 C.3 1 UNK -0.0613 9 C7 0.0280 0.3260 0.1260 C.3 1 UNK -0.0304 10 H -0.1500 0.8177 5.0544 H 1 UNK 0.2921 11 H1 -0.4890 0.8906 2.6978 H 1 UNK 0.0657 12 H2 2.7016 -1.1803 4.4564 H 1 UNK 0.0654 13 H3 3.4584 -1.8638 2.2678 H 1 UNK 0.0619 14 H4 2.2420 -1.1780 0.3004 H 1 UNK 0.0620 15 H5 0.0524 1.9566 -1.2583 H 1 UNK 0.0233 16 H6 1.6254 1.5338 -0.6258 H 1 UNK 0.0233 17 H7 0.4854 2.4007 0.3753 H 1 UNK 0.0233 18 H8 0.1326 -0.4207 -0.6332 H 1 UNK 0.0311 19 H9 -1.0074 0.4462 0.3678 H 1 UNK 0.0311 @BOND 1 8 9 1 2 9 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 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 FDBF05727 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7850 -0.1000 1.3570 C.ar 1 UNK -0.0617 2 C1 0.3510 0.2980 2.6070 C.ar 1 UNK -0.0614 3 C2 1.0460 -0.1000 3.7400 C.ar 1 UNK -0.0564 4 C3 2.1810 -0.8870 3.6150 C.ar 1 UNK -0.0222 5 C4 2.6140 -1.2780 2.3620 C.ar 1 UNK -0.0564 6 C5 1.9170 -0.8850 1.2350 C.ar 1 UNK -0.0614 7 O 4.0620 -2.1110 4.4560 O.3 1 UNK -0.3904 8 C6 2.9410 -1.3150 4.8430 C.3 1 UNK 0.0692 9 H 0.2642 0.1887 0.5141 H 1 UNK 0.0618 10 H1 -0.4890 0.8906 2.6978 H 1 UNK 0.0618 11 H2 0.7186 0.1894 4.6749 H 1 UNK 0.0621 12 H3 3.4584 -1.8638 2.2678 H 1 UNK 0.0621 13 H4 2.2420 -1.1780 0.3004 H 1 UNK 0.0618 14 H5 4.5513 -2.3866 5.2469 H 1 UNK 0.2098 15 H6 2.2986 -1.8885 5.4781 H 1 UNK 0.0607 16 H7 3.2835 -0.4492 5.3702 H 1 UNK 0.0607 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 2 3 ar 6 4 3 ar 7 4 8 1 8 7 8 1 9 1 9 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 8 16 1 @MOLECULE FDBF05728 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7850 -0.1000 1.3570 C.ar 1 UNK -0.0476 2 C1 0.3510 0.2980 2.6070 C.ar 1 UNK -0.0583 3 C2 1.0460 -0.1000 3.7400 C.ar 1 UNK -0.0561 4 C3 2.1810 -0.8870 3.6150 C.ar 1 UNK -0.0222 5 C4 2.6140 -1.2780 2.3620 C.ar 1 UNK -0.0561 6 C5 1.9170 -0.8850 1.2350 C.ar 1 UNK -0.0583 7 C6 0.5900 1.6540 -0.3840 C.3 1 UNK -0.0613 8 C7 0.0280 0.3260 0.1260 C.3 1 UNK -0.0305 9 O 4.0620 -2.1110 4.4560 O.3 1 UNK -0.3904 10 C8 2.9410 -1.3150 4.8430 C.3 1 UNK 0.0692 11 H -0.4890 0.8906 2.6978 H 1 UNK 0.0620 12 H1 0.7186 0.1894 4.6749 H 1 UNK 0.0621 13 H2 3.4584 -1.8638 2.2678 H 1 UNK 0.0621 14 H3 2.2420 -1.1780 0.3004 H 1 UNK 0.0620 15 H4 0.0524 1.9566 -1.2583 H 1 UNK 0.0233 16 H5 1.6254 1.5338 -0.6258 H 1 UNK 0.0233 17 H6 0.4854 2.4007 0.3753 H 1 UNK 0.0233 18 H7 0.1326 -0.4207 -0.6332 H 1 UNK 0.0311 19 H8 -1.0074 0.4462 0.3678 H 1 UNK 0.0311 20 H9 4.5513 -2.3866 5.2469 H 1 UNK 0.2098 21 H10 2.2986 -1.8885 5.4781 H 1 UNK 0.0607 22 H11 3.2835 -0.4492 5.3702 H 1 UNK 0.0607 @BOND 1 7 8 1 2 8 1 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 9 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 7 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF05729 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6170 0.2860 4.9710 O.3 1 UNK -0.5064 2 C 0.7850 -0.1000 1.3570 C.ar 1 UNK -0.0583 3 C1 0.3510 0.2980 2.6070 C.ar 1 UNK -0.0198 4 C2 1.0460 -0.1000 3.7400 C.ar 1 UNK 0.1222 5 C3 2.1810 -0.8870 3.6150 C.ar 1 UNK 0.0192 6 C4 2.6140 -1.2780 2.3620 C.ar 1 UNK -0.0529 7 C5 1.9170 -0.8850 1.2350 C.ar 1 UNK -0.0612 8 O1 4.0620 -2.1110 4.4560 O.3 1 UNK -0.3903 9 C6 2.9410 -1.3150 4.8430 C.3 1 UNK 0.0726 10 H -0.1500 0.8177 5.0544 H 1 UNK 0.2921 11 H1 0.2642 0.1887 0.5141 H 1 UNK 0.0619 12 H2 -0.4890 0.8906 2.6978 H 1 UNK 0.0654 13 H3 3.4584 -1.8638 2.2678 H 1 UNK 0.0622 14 H4 2.2420 -1.1780 0.3004 H 1 UNK 0.0618 15 H5 4.5513 -2.3866 5.2469 H 1 UNK 0.2098 16 H6 2.2986 -1.8885 5.4781 H 1 UNK 0.0608 17 H7 3.2835 -0.4492 5.3702 H 1 UNK 0.0608 @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 9 1 8 4 1 1 9 8 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 9 16 1 17 9 17 1 @MOLECULE FDBF05731 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6170 0.2860 4.9710 O.3 1 UNK -0.5065 2 C 0.7850 -0.1000 1.3570 C.ar 1 UNK -0.0442 3 C1 0.3510 0.2980 2.6070 C.ar 1 UNK -0.0167 4 C2 1.0460 -0.1000 3.7400 C.ar 1 UNK 0.1200 5 C3 2.1810 -0.8870 3.6150 C.ar 1 UNK -0.0090 6 C4 2.6140 -1.2780 2.3620 C.ar 1 UNK -0.0551 7 C5 1.9170 -0.8850 1.2350 C.ar 1 UNK -0.0581 8 C6 0.5900 1.6540 -0.3840 C.3 1 UNK -0.0613 9 C7 0.0280 0.3260 0.1260 C.3 1 UNK -0.0304 10 C8 2.9410 -1.3150 4.8430 C.3 1 UNK -0.0363 11 H -0.1500 0.8177 5.0544 H 1 UNK 0.2921 12 H1 -0.4890 0.8906 2.6978 H 1 UNK 0.0657 13 H2 3.4584 -1.8638 2.2678 H 1 UNK 0.0621 14 H3 2.2420 -1.1780 0.3004 H 1 UNK 0.0620 15 H4 0.0524 1.9566 -1.2583 H 1 UNK 0.0233 16 H5 1.6254 1.5338 -0.6258 H 1 UNK 0.0233 17 H6 0.4854 2.4007 0.3753 H 1 UNK 0.0233 18 H7 0.1326 -0.4207 -0.6332 H 1 UNK 0.0311 19 H8 -1.0074 0.4462 0.3678 H 1 UNK 0.0311 20 H9 3.7803 -1.9119 4.5530 H 1 UNK 0.0279 21 H10 2.2985 -1.8879 5.4785 H 1 UNK 0.0279 22 H11 3.2841 -0.4492 5.3699 H 1 UNK 0.0279 @BOND 1 8 9 1 2 9 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 5 10 1 10 4 1 1 11 1 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 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF05732 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8590 -2.5820 5.4530 C.ar 1 UNK 0.1210 2 C1 5.9650 -3.3620 5.1470 C.ar 1 UNK -0.0199 3 C2 6.7770 -3.8350 6.1580 C.ar 1 UNK -0.0583 4 C3 6.4810 -3.5390 7.4820 C.ar 1 UNK -0.0615 5 C4 5.3710 -2.7640 7.7880 C.ar 1 UNK -0.0583 6 C5 4.5620 -2.2870 6.7750 C.ar 1 UNK -0.0199 7 O 0.6170 0.2860 4.9710 O.3 1 UNK -0.5064 8 C6 0.7850 -0.1000 1.3570 C.ar 1 UNK -0.0583 9 C7 0.3510 0.2980 2.6070 C.ar 1 UNK -0.0198 10 C8 1.0460 -0.1000 3.7400 C.ar 1 UNK 0.1232 11 C9 2.1810 -0.8870 3.6150 C.ar 1 UNK 0.0310 12 C10 2.6140 -1.2780 2.3620 C.ar 1 UNK -0.0519 13 C11 1.9170 -0.8850 1.2350 C.ar 1 UNK -0.0612 14 O1 4.0620 -2.1110 4.4560 O.3 1 UNK -0.4873 15 C12 2.9410 -1.3150 4.8430 C.3 1 UNK 0.1180 16 H 6.1805 -3.5885 4.1635 H 1 UNK 0.0654 17 H1 7.6040 -4.4086 5.9299 H 1 UNK 0.0619 18 H2 7.0862 -3.8952 8.2383 H 1 UNK 0.0618 19 H3 5.1502 -2.5442 8.7718 H 1 UNK 0.0619 20 H4 3.7364 -1.7110 7.0021 H 1 UNK 0.0654 21 H5 -0.1500 0.8177 5.0544 H 1 UNK 0.2921 22 H6 0.2642 0.1887 0.5141 H 1 UNK 0.0619 23 H7 -0.4890 0.8906 2.6978 H 1 UNK 0.0654 24 H8 3.4584 -1.8638 2.2678 H 1 UNK 0.0623 25 H9 2.2420 -1.1780 0.3004 H 1 UNK 0.0618 26 H10 2.2986 -1.8885 5.4781 H 1 UNK 0.0749 27 H11 3.2835 -0.4492 5.3702 H 1 UNK 0.0749 @BOND 1 13 8 ar 2 13 12 ar 3 8 9 ar 4 12 11 ar 5 9 10 ar 6 11 10 ar 7 11 15 1 8 10 7 1 9 14 15 1 10 14 1 1 11 2 1 ar 12 2 3 ar 13 1 6 ar 14 3 4 ar 15 6 5 ar 16 4 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 8 22 1 24 9 23 1 25 12 24 1 26 13 25 1 27 15 26 1 28 15 27 1 @MOLECULE FDBF05733 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6170 0.2860 4.9710 O.3 1 UNK -0.5064 2 C 0.7850 -0.1000 1.3570 C.ar 1 UNK -0.0442 3 C1 0.3510 0.2980 2.6070 C.ar 1 UNK -0.0167 4 C2 1.0460 -0.1000 3.7400 C.ar 1 UNK 0.1225 5 C3 2.1810 -0.8870 3.6150 C.ar 1 UNK 0.0192 6 C4 2.6140 -1.2780 2.3620 C.ar 1 UNK -0.0527 7 C5 1.9170 -0.8850 1.2350 C.ar 1 UNK -0.0580 8 C6 0.5900 1.6540 -0.3840 C.3 1 UNK -0.0613 9 C7 0.0280 0.3260 0.1260 C.3 1 UNK -0.0304 10 O1 4.0620 -2.1110 4.4560 O.3 1 UNK -0.3903 11 C8 2.9410 -1.3150 4.8430 C.3 1 UNK 0.0726 12 H -0.1500 0.8177 5.0544 H 1 UNK 0.2921 13 H1 -0.4890 0.8906 2.6978 H 1 UNK 0.0657 14 H2 3.4584 -1.8638 2.2678 H 1 UNK 0.0622 15 H3 2.2420 -1.1780 0.3004 H 1 UNK 0.0620 16 H4 0.0524 1.9566 -1.2583 H 1 UNK 0.0233 17 H5 1.6254 1.5338 -0.6258 H 1 UNK 0.0233 18 H6 0.4854 2.4007 0.3753 H 1 UNK 0.0233 19 H7 0.1326 -0.4207 -0.6332 H 1 UNK 0.0311 20 H8 -1.0074 0.4462 0.3678 H 1 UNK 0.0311 21 H9 4.5513 -2.3866 5.2469 H 1 UNK 0.2098 22 H10 2.2986 -1.8885 5.4781 H 1 UNK 0.0608 23 H11 3.2835 -0.4492 5.3702 H 1 UNK 0.0608 @BOND 1 8 9 1 2 9 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 5 11 1 10 4 1 1 11 10 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 19 9 19 1 20 9 20 1 21 10 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF05735 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5300 1.1370 5.0210 C.3 1 UNK 0.0421 2 C1 -1.7990 0.2850 4.9590 C.3 1 UNK -0.0552 3 C2 -0.5150 1.9240 6.3070 C.2 1 UNK 0.3065 4 O 0.3850 1.7720 7.0980 O.2 1 UNK -0.2509 5 O1 -1.5020 2.7940 6.5720 O.3 1 UNK -0.4679 6 C3 -1.4230 3.5170 7.8290 C.3 1 UNK 0.0817 7 H -0.5121 1.8110 4.1902 H 1 UNK 0.0375 8 H1 0.3291 0.5003 4.9826 H 1 UNK 0.0375 9 H2 -2.6582 0.9216 4.9974 H 1 UNK 0.0235 10 H3 -1.8170 -0.3890 5.7898 H 1 UNK 0.0235 11 H4 -1.8094 -0.2735 4.0464 H 1 UNK 0.0235 12 H5 -2.2640 4.1727 7.9168 H 1 UNK 0.0661 13 H6 -0.5197 4.0900 7.8547 H 1 UNK 0.0661 14 H7 -1.4271 2.8210 8.6417 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 3 1 3 3 4 2 4 3 5 1 5 5 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 FDBF05736 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.7080 0.4100 -0.0080 N.am 1 UNK -0.3253 2 C -1.8340 0.4500 1.3330 C.2 1 UNK 0.2415 3 O -2.6370 -0.2720 1.8910 O.2 1 UNK -0.2704 4 C1 -0.9940 1.3730 2.1270 C.ar 1 UNK 0.0370 5 C2 -1.4620 1.8760 3.3420 C.ar 1 UNK -0.0467 6 C3 -0.6710 2.7330 4.0800 C.ar 1 UNK -0.0495 7 C4 0.5780 3.1020 3.6130 C.ar 1 UNK -0.0559 8 C5 1.0450 2.6100 2.4070 C.ar 1 UNK -0.0495 9 C6 0.2670 1.7480 1.6620 C.ar 1 UNK -0.0467 10 C7 2.4080 3.0160 1.9070 C.3 1 UNK -0.0397 11 C8 -1.1720 3.2740 5.3940 C.3 1 UNK -0.0397 12 H -2.2669 -0.2042 -0.5368 H 1 UNK 0.1453 13 H1 -1.0571 0.9950 -0.4589 H 1 UNK 0.1453 14 H2 -2.3968 1.6079 3.6875 H 1 UNK 0.0628 15 H3 1.1637 3.7468 4.1664 H 1 UNK 0.0623 16 H4 0.6168 1.3814 0.7630 H 1 UNK 0.0628 17 H5 2.5988 2.5421 0.9668 H 1 UNK 0.0278 18 H6 3.1517 2.7157 2.6152 H 1 UNK 0.0278 19 H7 2.4409 4.0784 1.7840 H 1 UNK 0.0278 20 H8 -2.1483 2.8832 5.5916 H 1 UNK 0.0278 21 H9 -1.2184 4.3419 5.3456 H 1 UNK 0.0278 22 H10 -0.5052 2.9811 6.1778 H 1 UNK 0.0278 @BOND 1 1 2 am 2 2 3 2 3 2 4 1 4 9 4 ar 5 9 8 ar 6 10 8 1 7 4 5 ar 8 8 7 ar 9 5 6 ar 10 7 6 ar 11 6 11 1 12 1 12 1 13 1 13 1 14 5 14 1 15 7 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 FDBF05737 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8870 0.1800 -0.8470 C.3 1 UNK 0.0032 2 C1 -0.0200 2.0800 -0.5930 C.3 1 UNK -0.0467 3 C2 -0.3940 0.5970 -0.6270 C.3 1 UNK 0.0198 4 C3 0.6520 -0.2100 0.1450 C.3 1 UNK -0.0467 5 N -1.7080 0.4100 -0.0080 N.am 1 UNK -0.3046 6 C4 -1.8340 0.4500 1.3330 C.2 1 UNK 0.2025 7 O -2.6370 -0.2720 1.8910 O.2 1 UNK -0.2793 8 H -2.5974 0.1807 -1.8771 H 1 UNK 0.0428 9 H1 -3.6027 0.9571 -0.6772 H 1 UNK 0.0428 10 H2 -3.3219 -0.7658 -0.5994 H 1 UNK 0.0428 11 H3 -0.7512 2.6447 -1.1328 H 1 UNK 0.0247 12 H4 0.9404 2.2161 -1.0447 H 1 UNK 0.0247 13 H5 0.0124 2.4165 0.4222 H 1 UNK 0.0247 14 H6 -0.4270 0.2609 -1.6423 H 1 UNK 0.0495 15 H7 0.6843 0.1267 1.1601 H 1 UNK 0.0247 16 H8 1.6123 -0.0737 -0.3067 H 1 UNK 0.0247 17 H9 0.3908 -1.2474 0.1215 H 1 UNK 0.0247 18 H10 -1.2481 1.0943 1.8868 H 1 UNK 0.1253 @BOND 1 1 5 1 2 3 2 1 3 3 5 1 4 3 4 1 5 5 6 am 6 6 7 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 6 18 1 @MOLECULE FDBF05738 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0200 2.0800 -0.5930 C.3 1 UNK -0.0469 2 C1 -0.3940 0.5970 -0.6270 C.3 1 UNK 0.0178 3 C2 0.6520 -0.2100 0.1450 C.3 1 UNK -0.0469 4 N -1.7080 0.4100 -0.0080 N.am 1 UNK -0.3090 5 C3 -1.8340 0.4500 1.3330 C.2 1 UNK 0.2443 6 O -2.6370 -0.2720 1.8910 O.2 1 UNK -0.2702 7 C4 -0.9940 1.3730 2.1270 C.ar 1 UNK 0.0372 8 C5 -1.4620 1.8760 3.3420 C.ar 1 UNK -0.0467 9 C6 -0.6710 2.7330 4.0800 C.ar 1 UNK -0.0495 10 C7 0.5780 3.1020 3.6130 C.ar 1 UNK -0.0559 11 C8 1.0450 2.6100 2.4070 C.ar 1 UNK -0.0495 12 C9 0.2670 1.7480 1.6620 C.ar 1 UNK -0.0467 13 C10 2.4080 3.0160 1.9070 C.3 1 UNK -0.0397 14 C11 -1.1720 3.2740 5.3940 C.3 1 UNK -0.0397 15 H -0.7512 2.6447 -1.1328 H 1 UNK 0.0247 16 H1 0.9404 2.2161 -1.0447 H 1 UNK 0.0247 17 H2 0.0124 2.4165 0.4222 H 1 UNK 0.0247 18 H3 -0.4270 0.2609 -1.6423 H 1 UNK 0.0493 19 H4 0.6843 0.1267 1.1601 H 1 UNK 0.0247 20 H5 1.6123 -0.0737 -0.3067 H 1 UNK 0.0247 21 H6 0.3908 -1.2474 0.1215 H 1 UNK 0.0247 22 H7 -2.4999 0.2550 -0.5720 H 1 UNK 0.1493 23 H8 -2.3968 1.6079 3.6875 H 1 UNK 0.0628 24 H9 1.1637 3.7468 4.1664 H 1 UNK 0.0623 25 H10 0.6168 1.3814 0.7630 H 1 UNK 0.0628 26 H11 2.5988 2.5421 0.9668 H 1 UNK 0.0278 27 H12 3.1517 2.7157 2.6152 H 1 UNK 0.0278 28 H13 2.4409 4.0784 1.7840 H 1 UNK 0.0278 29 H14 -2.1483 2.8832 5.5916 H 1 UNK 0.0278 30 H15 -1.2184 4.3419 5.3456 H 1 UNK 0.0278 31 H16 -0.5052 2.9811 6.1778 H 1 UNK 0.0278 @BOND 1 2 1 1 2 2 4 1 3 2 3 1 4 4 5 am 5 5 6 2 6 5 7 1 7 12 7 ar 8 12 11 ar 9 13 11 1 10 7 8 ar 11 11 10 ar 12 8 9 ar 13 10 9 ar 14 9 14 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 3 21 1 22 4 22 1 23 8 23 1 24 10 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE FDBF05739 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8870 0.1800 -0.8470 C.3 1 UNK 0.0366 2 C1 -3.0620 -1.3000 -1.0720 C.ar 1 UNK -0.0303 3 C2 -3.8270 -2.0460 -0.1950 C.ar 1 UNK -0.0571 4 C3 -3.9910 -3.4030 -0.4040 C.ar 1 UNK -0.0615 5 C4 -3.3840 -4.0150 -1.4840 C.ar 1 UNK -0.0617 6 C5 -2.6140 -3.2700 -2.3570 C.ar 1 UNK -0.0615 7 C6 -2.4540 -1.9120 -2.1510 C.ar 1 UNK -0.0571 8 N -1.7080 0.4100 -0.0080 N.am 1 UNK -0.3138 9 C7 -1.8340 0.4500 1.3330 C.2 1 UNK 0.2002 10 O -2.6370 -0.2720 1.8910 O.2 1 UNK -0.2795 11 H -3.7546 0.5716 -0.3582 H 1 UNK 0.0511 12 H1 -2.7562 0.6711 -1.7886 H 1 UNK 0.0511 13 H2 -4.2754 -1.5905 0.6152 H 1 UNK 0.0621 14 H3 -4.5671 -3.9591 0.2471 H 1 UNK 0.0618 15 H4 -3.5056 -5.0281 -1.6387 H 1 UNK 0.0618 16 H5 -2.1586 -3.7271 -3.1624 H 1 UNK 0.0618 17 H6 -1.8801 -1.3554 -2.8036 H 1 UNK 0.0621 18 H7 -0.8244 0.5352 -0.4237 H 1 UNK 0.1488 19 H8 -1.2481 1.0943 1.8868 H 1 UNK 0.1251 @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 1 8 1 8 4 3 ar 9 8 9 am 10 9 10 2 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 9 19 1 @MOLECULE FDBF05740 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8870 0.1800 -0.8470 C.3 1 UNK 0.0004 2 N -1.7080 0.4100 -0.0080 N.am 1 UNK -0.3144 3 C1 -1.8340 0.4500 1.3330 C.2 1 UNK 0.2439 4 O -2.6370 -0.2720 1.8910 O.2 1 UNK -0.2702 5 C2 -0.9940 1.3730 2.1270 C.ar 1 UNK 0.0372 6 C3 -1.4620 1.8760 3.3420 C.ar 1 UNK -0.0467 7 C4 -0.6710 2.7330 4.0800 C.ar 1 UNK -0.0495 8 C5 0.5780 3.1020 3.6130 C.ar 1 UNK -0.0559 9 C6 1.0450 2.6100 2.4070 C.ar 1 UNK -0.0495 10 C7 0.2670 1.7480 1.6620 C.ar 1 UNK -0.0467 11 C8 2.4080 3.0160 1.9070 C.3 1 UNK -0.0397 12 C9 -1.1720 3.2740 5.3940 C.3 1 UNK -0.0397 13 H -2.5974 0.1807 -1.8771 H 1 UNK 0.0426 14 H1 -3.6027 0.9571 -0.6772 H 1 UNK 0.0426 15 H2 -3.3219 -0.7658 -0.5994 H 1 UNK 0.0426 16 H3 -0.8244 0.5352 -0.4237 H 1 UNK 0.1487 17 H4 -2.3968 1.6079 3.6875 H 1 UNK 0.0628 18 H5 1.1637 3.7468 4.1664 H 1 UNK 0.0623 19 H6 0.6168 1.3814 0.7630 H 1 UNK 0.0628 20 H7 2.5988 2.5421 0.9668 H 1 UNK 0.0278 21 H8 3.1517 2.7157 2.6152 H 1 UNK 0.0278 22 H9 2.4409 4.0784 1.7840 H 1 UNK 0.0278 23 H10 -2.1483 2.8832 5.5916 H 1 UNK 0.0278 24 H11 -1.2184 4.3419 5.3456 H 1 UNK 0.0278 25 H12 -0.5052 2.9811 6.1778 H 1 UNK 0.0278 @BOND 1 1 2 1 2 2 3 am 3 3 4 2 4 3 5 1 5 10 5 ar 6 10 9 ar 7 11 9 1 8 5 6 ar 9 9 8 ar 10 6 7 ar 11 8 7 ar 12 7 12 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 6 17 1 18 8 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 25 12 25 1 @MOLECULE FDBF05741 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8870 0.1800 -0.8470 C.3 1 UNK 0.0037 2 C1 -0.0200 2.0800 -0.5930 C.3 1 UNK -0.0467 3 C2 -0.3940 0.5970 -0.6270 C.3 1 UNK 0.0204 4 C3 0.6520 -0.2100 0.1450 C.3 1 UNK -0.0467 5 N -1.7080 0.4100 -0.0080 N.am 1 UNK -0.2981 6 C4 -1.8340 0.4500 1.3330 C.2 1 UNK 0.2466 7 O -2.6370 -0.2720 1.8910 O.2 1 UNK -0.2700 8 C5 -0.9940 1.3730 2.1270 C.ar 1 UNK 0.0374 9 C6 -1.4620 1.8760 3.3420 C.ar 1 UNK -0.0467 10 C7 -0.6710 2.7330 4.0800 C.ar 1 UNK -0.0495 11 C8 0.5780 3.1020 3.6130 C.ar 1 UNK -0.0559 12 C9 1.0450 2.6100 2.4070 C.ar 1 UNK -0.0495 13 C10 0.2670 1.7480 1.6620 C.ar 1 UNK -0.0467 14 C11 2.4080 3.0160 1.9070 C.3 1 UNK -0.0397 15 C12 -1.1720 3.2740 5.3940 C.3 1 UNK -0.0397 16 H -2.5974 0.1807 -1.8771 H 1 UNK 0.0429 17 H1 -3.6027 0.9571 -0.6772 H 1 UNK 0.0429 18 H2 -3.3219 -0.7658 -0.5994 H 1 UNK 0.0429 19 H3 -0.7512 2.6447 -1.1328 H 1 UNK 0.0247 20 H4 0.9404 2.2161 -1.0447 H 1 UNK 0.0247 21 H5 0.0124 2.4165 0.4222 H 1 UNK 0.0247 22 H6 -0.4270 0.2609 -1.6423 H 1 UNK 0.0495 23 H7 0.6843 0.1267 1.1601 H 1 UNK 0.0247 24 H8 1.6123 -0.0737 -0.3067 H 1 UNK 0.0247 25 H9 0.3908 -1.2474 0.1215 H 1 UNK 0.0247 26 H10 -2.3968 1.6079 3.6875 H 1 UNK 0.0628 27 H11 1.1637 3.7468 4.1664 H 1 UNK 0.0623 28 H12 0.6168 1.3814 0.7630 H 1 UNK 0.0628 29 H13 2.5988 2.5421 0.9668 H 1 UNK 0.0278 30 H14 3.1517 2.7157 2.6152 H 1 UNK 0.0278 31 H15 2.4409 4.0784 1.7840 H 1 UNK 0.0278 32 H16 -2.1483 2.8832 5.5916 H 1 UNK 0.0278 33 H17 -1.2184 4.3419 5.3456 H 1 UNK 0.0278 34 H18 -0.5052 2.9811 6.1778 H 1 UNK 0.0278 @BOND 1 1 5 1 2 3 2 1 3 3 5 1 4 3 4 1 5 5 6 am 6 6 7 2 7 6 8 1 8 13 8 ar 9 13 12 ar 10 14 12 1 11 8 9 ar 12 12 11 ar 13 9 10 ar 14 11 10 ar 15 10 15 1 16 1 16 1 17 1 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 2 21 1 22 3 22 1 23 4 23 1 24 4 24 1 25 4 25 1 26 9 26 1 27 11 27 1 28 13 28 1 29 14 29 1 30 14 30 1 31 14 31 1 32 15 32 1 33 15 33 1 34 15 34 1 @MOLECULE FDBF05742 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9940 1.3730 2.1270 C.ar 1 UNK -0.0613 2 C1 -1.4620 1.8760 3.3420 C.ar 1 UNK -0.0588 3 C2 -0.6710 2.7330 4.0800 C.ar 1 UNK -0.0502 4 C3 0.5780 3.1020 3.6130 C.ar 1 UNK -0.0559 5 C4 1.0450 2.6100 2.4070 C.ar 1 UNK -0.0502 6 C5 0.2670 1.7480 1.6620 C.ar 1 UNK -0.0588 7 C6 2.4080 3.0160 1.9070 C.3 1 UNK -0.0397 8 C7 -1.1720 3.2740 5.3940 C.3 1 UNK -0.0397 9 H -1.5784 0.7262 1.5747 H 1 UNK 0.0618 10 H1 -2.3968 1.6079 3.6875 H 1 UNK 0.0620 11 H2 1.1637 3.7468 4.1664 H 1 UNK 0.0623 12 H3 0.6168 1.3814 0.7630 H 1 UNK 0.0620 13 H4 2.8617 3.6830 2.6100 H 1 UNK 0.0278 14 H5 2.3093 3.5074 0.9616 H 1 UNK 0.0278 15 H6 3.0204 2.1458 1.7945 H 1 UNK 0.0278 16 H7 -2.1483 2.8832 5.5916 H 1 UNK 0.0278 17 H8 -1.2184 4.3419 5.3456 H 1 UNK 0.0278 18 H9 -0.5052 2.9811 6.1778 H 1 UNK 0.0278 @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 5 7 1 9 1 9 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 @MOLECULE FDBF05743 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4000 -4.1640 -2.4970 C.ar 1 UNK 0.0892 2 C1 2.0080 -2.9730 -2.1450 C.ar 1 UNK -0.0185 3 C2 2.3520 -2.0550 -3.1190 C.ar 1 UNK 0.0428 4 C3 2.0750 -2.3300 -4.4600 C.ar 1 UNK -0.0433 5 C4 1.4560 -3.5330 -4.8070 C.ar 1 UNK -0.0586 6 C5 1.1220 -4.4410 -3.8240 C.ar 1 UNK -0.0368 7 Cl 3.1220 -0.5640 -2.6770 Cl 1 UNK -0.0835 8 C6 -0.7180 -4.8730 -0.7640 C.3 1 UNK 0.0596 9 S 0.9690 -5.3300 -1.2490 S.O2 1 UNK -0.0058 10 O 1.8810 -5.0650 -0.1910 O.2 1 UNK -0.1696 11 O1 0.9730 -6.5820 -1.9220 O.2 1 UNK -0.1696 12 H 2.2053 -2.7692 -1.1527 H 1 UNK 0.0651 13 H1 2.3267 -1.6470 -5.1916 H 1 UNK 0.0632 14 H2 1.2491 -3.7419 -5.7962 H 1 UNK 0.0619 15 H3 0.6634 -5.3297 -4.0789 H 1 UNK 0.0636 16 H4 -1.3894 -5.0791 -1.5713 H 1 UNK 0.0468 17 H5 -0.7515 -3.8295 -0.5298 H 1 UNK 0.0468 18 H6 -1.0083 -5.4408 0.0952 H 1 UNK 0.0468 @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 9 1 9 11 9 2 10 9 8 1 11 9 10 2 12 2 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 @MOLECULE FDBF05744 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.6670 -1.8300 -7.4430 S.3 1 UNK -0.1426 2 C 5.0460 -3.5320 -7.6970 C.ar 1 UNK 0.0047 3 C1 6.3620 -3.9710 -7.6200 C.ar 1 UNK -0.0486 4 C2 6.6560 -5.3060 -7.8130 C.ar 1 UNK -0.0607 5 C3 5.6430 -6.2050 -8.0950 C.ar 1 UNK -0.0617 6 C4 4.3320 -5.7700 -8.1780 C.ar 1 UNK -0.0607 7 C5 4.0310 -4.4370 -7.9790 C.ar 1 UNK -0.0486 8 H 3.3259 -1.6408 -7.5667 H 1 UNK 0.1071 9 H1 7.1193 -3.2995 -7.4186 H 1 UNK 0.0628 10 H2 7.6324 -5.6336 -7.7468 H 1 UNK 0.0618 11 H3 5.8654 -7.2017 -8.2437 H 1 UNK 0.0618 12 H4 3.5782 -6.4426 -8.3889 H 1 UNK 0.0618 13 H5 3.0528 -4.1137 -8.0398 H 1 UNK 0.0628 @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 1 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF05745 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4360 -1.3520 -5.5080 C.2 1 UNK 0.1533 2 O 3.0650 -0.3520 -5.2170 O.2 1 UNK -0.2956 3 C1 2.0360 -1.5880 -6.9010 C.2 1 UNK 0.0532 4 C2 0.6620 -1.5720 -7.2500 C.2 1 UNK 0.1690 5 C3 0.2690 -1.8410 -8.6910 C.3 1 UNK 0.0228 6 C4 0.6390 -0.5810 -9.5090 C.3 1 UNK -0.0426 7 C5 2.1220 -0.7400 -9.8930 C.3 1 UNK -0.0461 8 C6 2.5790 -2.0920 -9.2960 C.3 1 UNK -0.0212 9 C7 3.0080 -1.8290 -7.8650 C.2 1 UNK -0.0673 10 C8 1.2640 -2.9130 -9.2150 C.3 1 UNK -0.0369 11 O1 -0.1850 -1.3410 -6.4110 O.2 1 UNK -0.2917 12 H 2.1836 -2.0342 -4.7759 H 1 UNK 0.1082 13 H1 -0.7627 -2.1144 -8.7667 H 1 UNK 0.0381 14 H2 0.5012 0.2996 -8.9169 H 1 UNK 0.0272 15 H3 0.0196 -0.4824 -10.3759 H 1 UNK 0.0272 16 H4 2.6997 0.0614 -9.4819 H 1 UNK 0.0271 17 H5 2.2548 -0.7173 -10.9545 H 1 UNK 0.0271 18 H6 3.3622 -2.5643 -9.8514 H 1 UNK 0.0343 19 H7 4.0081 -1.8290 -7.6105 H 1 UNK 0.0583 20 H8 0.9724 -3.2818 -10.1762 H 1 UNK 0.0278 21 H9 1.3299 -3.7873 -8.6017 H 1 UNK 0.0278 @BOND 1 1 2 2 2 1 3 1 3 3 4 1 4 3 9 2 5 4 5 1 6 4 11 2 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 10 1 13 1 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 20 9 19 1 21 10 20 1 22 10 21 1 @MOLECULE FDBF05746 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2310 -5.0560 -0.6900 C.2 1 UNK 0.1502 2 O 0.1100 -4.7610 -1.0480 O.2 1 UNK -0.2957 3 C1 5.7900 -2.9160 -3.4610 C.3 1 UNK -0.0397 4 C2 4.5950 -3.4770 -2.7350 C.ar 1 UNK -0.0504 5 C3 4.7800 -4.3320 -1.6620 C.ar 1 UNK -0.0582 6 C4 3.6920 -4.8450 -0.9890 C.ar 1 UNK -0.0513 7 C5 2.3980 -4.5080 -1.3990 C.ar 1 UNK 0.0142 8 C6 2.2190 -3.6480 -2.4880 C.ar 1 UNK -0.0513 9 C7 3.3180 -3.1400 -3.1470 C.ar 1 UNK -0.0582 10 H 1.3661 -5.6914 0.1119 H 1 UNK 0.1081 11 H1 5.4586 -2.2804 -4.2554 H 1 UNK 0.0278 12 H2 6.3710 -3.7186 -3.8651 H 1 UNK 0.0278 13 H3 6.3891 -2.3506 -2.7781 H 1 UNK 0.0278 14 H4 5.7352 -4.5860 -1.3652 H 1 UNK 0.0620 15 H5 3.8319 -5.4762 -0.1846 H 1 UNK 0.0624 16 H6 1.2674 -3.3948 -2.7968 H 1 UNK 0.0624 17 H7 3.1877 -2.5059 -3.9507 H 1 UNK 0.0620 @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 7 1 1 9 2 1 2 10 1 10 1 11 3 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 @MOLECULE FDBF05747 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2310 -5.0560 -0.6900 C.2 1 UNK 0.1172 2 O 0.1100 -4.7610 -1.0480 O.2 1 UNK -0.3013 3 C1 1.4280 -5.9820 0.4830 C.3 1 UNK -0.0091 4 H 2.0495 -4.6731 -1.1884 H 1 UNK 0.1023 5 H1 0.4745 -6.2755 0.8698 H 1 UNK 0.0303 6 H2 1.9827 -5.4776 1.2464 H 1 UNK 0.0303 7 H3 1.9667 -6.8503 0.1654 H 1 UNK 0.0303 @BOND 1 2 1 2 2 1 3 1 3 1 4 1 4 3 5 1 5 3 6 1 6 3 7 1 @MOLECULE FDBF05748 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1510 -7.2920 1.9930 C.2 1 UNK 0.4127 2 N 0.2940 -7.0450 3.3090 N.am 1 UNK -0.0272 3 N1 0.2320 -8.2600 3.9990 N.2 1 UNK -0.0108 4 C1 0.0640 -9.2300 3.1460 C.2 1 UNK 0.0952 5 C2 0.0050 -8.6690 1.8480 C.3 1 UNK 0.1188 6 C3 -0.0490 -10.6950 3.4820 C.3 1 UNK -0.0200 7 C4 0.4760 -5.7240 3.9170 C.3 1 UNK 0.1628 8 O 0.1540 -6.3750 0.9990 O.2 1 UNK -0.2165 9 H 0.7952 -9.0606 1.2421 H 1 UNK 0.0472 10 H1 -0.9228 -8.9066 1.3710 H 1 UNK 0.0472 11 H2 -0.1816 -11.2582 2.5819 H 1 UNK 0.0291 12 H3 -0.8892 -10.8494 4.1264 H 1 UNK 0.0291 13 H4 0.8436 -11.0175 3.9762 H 1 UNK 0.0291 14 H5 0.4853 -4.9770 3.1510 H 1 UNK 0.1011 15 H6 1.4042 -5.7010 4.4489 H 1 UNK 0.1011 16 H7 -0.3286 -5.5295 4.5951 H 1 UNK 0.1011 @BOND 1 8 1 2 2 5 1 1 3 5 4 1 4 1 2 am 5 4 6 1 6 4 3 2 7 2 7 1 8 2 3 1 9 5 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 @MOLECULE FDBF05750 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2310 -5.0560 -0.6900 C.2 1 UNK 0.1601 2 O 0.1100 -4.7610 -1.0480 O.2 1 UNK -0.2924 3 C1 5.7900 -2.9160 -3.4610 C.3 1 UNK -0.0397 4 C2 4.5950 -3.4770 -2.7350 C.ar 1 UNK -0.0504 5 C3 4.7800 -4.3320 -1.6620 C.ar 1 UNK -0.0582 6 C4 3.6920 -4.8450 -0.9890 C.ar 1 UNK -0.0510 7 C5 2.3980 -4.5080 -1.3990 C.ar 1 UNK 0.0171 8 C6 2.2190 -3.6480 -2.4880 C.ar 1 UNK -0.0510 9 C7 3.3180 -3.1400 -3.1470 C.ar 1 UNK -0.0582 10 C8 1.4280 -5.9820 0.4830 C.3 1 UNK -0.0014 11 H 5.4586 -2.2804 -4.2554 H 1 UNK 0.0278 12 H1 6.3710 -3.7186 -3.8651 H 1 UNK 0.0278 13 H2 6.3891 -2.3506 -2.7781 H 1 UNK 0.0278 14 H3 5.7352 -4.5860 -1.3652 H 1 UNK 0.0620 15 H4 3.8319 -5.4762 -0.1846 H 1 UNK 0.0625 16 H5 1.2674 -3.3948 -2.7968 H 1 UNK 0.0625 17 H6 3.1877 -2.5059 -3.9507 H 1 UNK 0.0620 18 H7 2.4747 -6.1267 0.6513 H 1 UNK 0.0309 19 H8 0.9665 -6.9246 0.2747 H 1 UNK 0.0309 20 H9 0.9826 -5.5519 1.3557 H 1 UNK 0.0309 @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 7 1 1 9 2 1 2 10 1 10 1 11 3 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 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF05751 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1750 -9.4000 0.5870 C.2 1 UNK 0.1429 2 O 0.7950 -9.7310 -0.0690 O.2 1 UNK -0.2997 3 C1 0.1510 -7.2920 1.9930 C.2 1 UNK 0.4228 4 N 0.2940 -7.0450 3.3090 N.am 1 UNK -0.0266 5 N1 0.2320 -8.2600 3.9990 N.2 1 UNK -0.0100 6 C2 0.0640 -9.2300 3.1460 C.2 1 UNK 0.1052 7 C3 0.0050 -8.6690 1.8480 C.3 1 UNK 0.1843 8 C4 -0.0490 -10.6950 3.4820 C.3 1 UNK -0.0193 9 C5 0.4760 -5.7240 3.9170 C.3 1 UNK 0.1628 10 O1 0.1540 -6.3750 0.9990 O.2 1 UNK -0.2156 11 H -1.1246 -9.6331 0.2571 H 1 UNK 0.1040 12 H1 -0.1302 -9.2038 0.9312 H 1 UNK 0.0585 13 H2 -0.1816 -11.2582 2.5819 H 1 UNK 0.0291 14 H3 -0.8892 -10.8494 4.1264 H 1 UNK 0.0291 15 H4 0.8436 -11.0175 3.9762 H 1 UNK 0.0291 16 H5 0.4853 -4.9770 3.1510 H 1 UNK 0.1011 17 H6 1.4042 -5.7010 4.4489 H 1 UNK 0.1011 18 H7 -0.3286 -5.5295 4.5951 H 1 UNK 0.1011 @BOND 1 2 1 2 2 1 7 1 3 10 3 2 4 7 3 1 5 7 6 1 6 3 4 am 7 6 8 1 8 6 5 2 9 4 9 1 10 4 5 1 11 1 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 FDBF05753 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2310 -5.0560 -0.6900 C.2 1 UNK 0.1455 2 O 0.1100 -4.7610 -1.0480 O.2 1 UNK -0.2986 3 O1 0.1540 -6.3750 0.9990 O.3 1 UNK -0.3878 4 C1 1.4280 -5.9820 0.4830 C.3 1 UNK 0.0992 5 H 2.0495 -4.6731 -1.1884 H 1 UNK 0.1051 6 H1 0.2807 -6.9709 1.7538 H 1 UNK 0.2100 7 H2 1.9819 -5.4773 1.2468 H 1 UNK 0.0633 8 H3 1.9675 -6.8499 0.1657 H 1 UNK 0.0633 @BOND 1 2 1 2 2 1 4 1 3 4 3 1 4 1 5 1 5 3 6 1 6 4 7 1 7 4 8 1 @MOLECULE FDBF05755 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2310 -5.0560 -0.6900 C.2 1 UNK 0.1883 2 O 0.1100 -4.7610 -1.0480 O.2 1 UNK -0.2896 3 C1 5.7900 -2.9160 -3.4610 C.3 1 UNK -0.0397 4 C2 4.5950 -3.4770 -2.7350 C.ar 1 UNK -0.0504 5 C3 4.7800 -4.3320 -1.6620 C.ar 1 UNK -0.0582 6 C4 3.6920 -4.8450 -0.9890 C.ar 1 UNK -0.0509 7 C5 2.3980 -4.5080 -1.3990 C.ar 1 UNK 0.0197 8 C6 2.2190 -3.6480 -2.4880 C.ar 1 UNK -0.0509 9 C7 3.3180 -3.1400 -3.1470 C.ar 1 UNK -0.0582 10 O1 0.1540 -6.3750 0.9990 O.3 1 UNK -0.3872 11 C8 1.4280 -5.9820 0.4830 C.3 1 UNK 0.1068 12 H 5.4586 -2.2804 -4.2554 H 1 UNK 0.0278 13 H1 6.3710 -3.7186 -3.8651 H 1 UNK 0.0278 14 H2 6.3891 -2.3506 -2.7781 H 1 UNK 0.0278 15 H3 5.7352 -4.5860 -1.3652 H 1 UNK 0.0620 16 H4 3.8319 -5.4762 -0.1846 H 1 UNK 0.0625 17 H5 1.2674 -3.3948 -2.7968 H 1 UNK 0.0625 18 H6 3.1877 -2.5059 -3.9507 H 1 UNK 0.0620 19 H7 0.2807 -6.9709 1.7538 H 1 UNK 0.2100 20 H8 1.9819 -5.4773 1.2468 H 1 UNK 0.0640 21 H9 1.9675 -6.8499 0.1657 H 1 UNK 0.0640 @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 7 1 1 9 2 1 2 10 1 11 1 11 11 10 1 12 3 12 1 13 3 13 1 14 3 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 @MOLECULE FDBF05759 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6040 -6.4900 -0.9400 N.pl3 1 UNK -0.2209 2 S -0.6670 -7.1950 -0.1460 S.O2 1 UNK 0.0403 3 O -0.4410 -8.5910 -0.2920 O.2 1 UNK -0.1555 4 O1 -0.6630 -6.5830 1.1360 O.2 1 UNK -0.1555 5 C -2.1300 -6.6860 -1.0900 C.3 1 UNK 0.0736 6 C1 0.7390 -2.3470 -1.3930 C.ar 1 UNK -0.0616 7 C2 1.2120 -3.1720 -2.4050 C.ar 1 UNK -0.0600 8 C3 1.1720 -4.5440 -2.2530 C.ar 1 UNK -0.0393 9 C4 0.6490 -5.0990 -1.0920 C.ar 1 UNK 0.0477 10 C5 0.1710 -4.2740 -0.0820 C.ar 1 UNK -0.0393 11 C6 0.2160 -2.9020 -0.2320 C.ar 1 UNK -0.0600 12 H 1.3276 -7.0489 -1.3050 H 1 UNK 0.1733 13 H1 -2.1157 -7.1562 -2.0511 H 1 UNK 0.0482 14 H2 -2.1232 -5.6231 -1.2128 H 1 UNK 0.0482 15 H3 -3.0141 -6.9785 -0.5630 H 1 UNK 0.0482 16 H4 0.7761 -1.3216 -1.5035 H 1 UNK 0.0618 17 H5 1.5935 -2.7597 -3.2708 H 1 UNK 0.0618 18 H6 1.5306 -5.1569 -3.0019 H 1 UNK 0.0636 19 H7 -0.2178 -4.6863 0.7805 H 1 UNK 0.0636 20 H8 -0.1389 -2.2890 0.5185 H 1 UNK 0.0618 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 6 11 ar 5 9 1 1 6 9 10 ar 7 5 2 1 8 1 2 1 9 3 2 2 10 11 10 ar 11 2 4 2 12 1 12 1 13 5 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF05760 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6910 -5.4400 -3.3480 C.3 1 UNK 0.4174 2 F 2.1630 -4.6560 -4.4070 F 1 UNK -0.1659 3 F1 2.7330 -6.2290 -2.8510 F 1 UNK -0.1659 4 F2 0.6580 -6.2660 -3.8040 F 1 UNK -0.1659 5 C1 0.7390 -2.3470 -1.3930 C.ar 1 UNK -0.0612 6 C2 1.2120 -3.1720 -2.4050 C.ar 1 UNK -0.0501 7 C3 1.1720 -4.5440 -2.2530 C.ar 1 UNK 0.0548 8 C4 0.6490 -5.0990 -1.0920 C.ar 1 UNK -0.0501 9 C5 0.1710 -4.2740 -0.0820 C.ar 1 UNK -0.0612 10 C6 0.2160 -2.9020 -0.2320 C.ar 1 UNK -0.0617 11 H 0.7761 -1.3216 -1.5035 H 1 UNK 0.0618 12 H1 1.5935 -2.7597 -3.2708 H 1 UNK 0.0623 13 H2 0.6156 -6.1243 -0.9799 H 1 UNK 0.0623 14 H3 -0.2178 -4.6863 0.7805 H 1 UNK 0.0618 15 H4 -0.1389 -2.2890 0.5185 H 1 UNK 0.0618 @BOND 1 2 1 1 2 4 1 1 3 1 3 1 4 1 7 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 5 11 1 12 6 12 1 13 8 13 1 14 9 14 1 15 10 15 1 @MOLECULE FDBF05761 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.7970 -0.5970 -1.5840 S.3 1 UNK -0.1255 2 C 0.0620 1.5370 -0.0380 C.3 1 UNK -0.0559 3 C1 0.0830 0.0070 -0.0290 C.3 1 UNK -0.0045 4 C2 0.7390 -2.3470 -1.3930 C.ar 1 UNK 0.0079 5 C3 1.2120 -3.1720 -2.4050 C.ar 1 UNK -0.0483 6 C4 1.1720 -4.5440 -2.2530 C.ar 1 UNK -0.0607 7 C5 0.6490 -5.0990 -1.0920 C.ar 1 UNK -0.0617 8 C6 0.1710 -4.2740 -0.0820 C.ar 1 UNK -0.0607 9 C7 0.2160 -2.9020 -0.2320 C.ar 1 UNK -0.0483 10 H -0.3590 1.8933 0.8789 H 1 UNK 0.0238 11 H1 -0.5306 1.8807 -0.8599 H 1 UNK 0.0238 12 H2 1.0609 1.9068 -0.1393 H 1 UNK 0.0238 13 H3 0.6756 -0.3368 0.7929 H 1 UNK 0.0377 14 H4 -0.9159 -0.3629 0.0723 H 1 UNK 0.0377 15 H5 1.5935 -2.7597 -3.2708 H 1 UNK 0.0629 16 H6 1.5306 -5.1569 -3.0019 H 1 UNK 0.0618 17 H7 0.6156 -6.1243 -0.9799 H 1 UNK 0.0618 18 H8 -0.2178 -4.6863 0.7805 H 1 UNK 0.0618 19 H9 -0.1389 -2.2890 0.5185 H 1 UNK 0.0629 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 1 4 1 5 1 3 1 6 4 9 ar 7 7 8 ar 8 9 8 ar 9 2 3 1 10 2 10 1 11 2 11 1 12 2 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 FDBF05762 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6040 -6.4900 -0.9400 N.pl3 1 UNK -0.2203 2 S -0.6670 -7.1950 -0.1460 S.O2 1 UNK 0.0403 3 O -0.4410 -8.5910 -0.2920 O.2 1 UNK -0.1555 4 O1 -0.6630 -6.5830 1.1360 O.2 1 UNK -0.1555 5 C -2.1300 -6.6860 -1.0900 C.3 1 UNK 0.0736 6 C1 1.6910 -5.4400 -3.3480 C.3 1 UNK 0.4192 7 F 2.1630 -4.6560 -4.4070 F 1 UNK -0.1658 8 F1 2.7330 -6.2290 -2.8510 F 1 UNK -0.1658 9 F2 0.6580 -6.2660 -3.8040 F 1 UNK -0.1658 10 C2 0.7390 -2.3470 -1.3930 C.ar 1 UNK -0.0611 11 C3 1.2120 -3.1720 -2.4050 C.ar 1 UNK -0.0483 12 C4 1.1720 -4.5440 -2.2530 C.ar 1 UNK 0.0771 13 C5 0.6490 -5.0990 -1.0920 C.ar 1 UNK 0.0593 14 C6 0.1710 -4.2740 -0.0820 C.ar 1 UNK -0.0388 15 C7 0.2160 -2.9020 -0.2320 C.ar 1 UNK -0.0599 16 H 1.3276 -7.0489 -1.3050 H 1 UNK 0.1733 17 H1 -2.1157 -7.1562 -2.0511 H 1 UNK 0.0482 18 H2 -2.1232 -5.6231 -1.2128 H 1 UNK 0.0482 19 H3 -3.0141 -6.9785 -0.5630 H 1 UNK 0.0482 20 H4 0.7761 -1.3216 -1.5035 H 1 UNK 0.0618 21 H5 1.5935 -2.7597 -3.2708 H 1 UNK 0.0624 22 H6 -0.2178 -4.6863 0.7805 H 1 UNK 0.0637 23 H7 -0.1389 -2.2890 0.5185 H 1 UNK 0.0618 @BOND 1 7 6 1 2 9 6 1 3 6 8 1 4 6 12 1 5 11 12 ar 6 11 10 ar 7 12 13 ar 8 10 15 ar 9 13 1 1 10 13 14 ar 11 5 2 1 12 1 2 1 13 3 2 2 14 15 14 ar 15 2 4 2 16 1 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 10 20 1 21 11 21 1 22 14 22 1 23 15 23 1 @MOLECULE FDBF05763 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3470 0.7730 -0.0750 C.ar 1 UNK 0.0346 2 C1 -3.0840 1.9450 -0.1720 C.ar 1 UNK -0.0207 3 C2 -4.2290 1.9780 -0.9460 C.ar 1 UNK 0.0610 4 C3 -4.6470 0.8390 -1.6140 C.ar 1 UNK 0.0594 5 C4 -3.9160 -0.3320 -1.5130 C.ar 1 UNK -0.0402 6 C5 -2.7680 -0.3680 -0.7470 C.ar 1 UNK -0.0390 7 Cl -6.0890 0.8800 -2.5790 Cl 1 UNK -0.0820 8 Cl1 -5.1490 3.4450 -1.0740 Cl 1 UNK -0.0820 9 N -1.1850 0.7390 0.7030 N.am 1 UNK -0.2880 10 C6 -0.8480 1.8030 1.4580 C.2 1 UNK 0.2041 11 O -1.7060 2.5760 1.8370 O.2 1 UNK -0.2792 12 H -2.7776 2.7911 0.3332 H 1 UNK 0.0651 13 H1 -4.2297 -1.1796 -2.0111 H 1 UNK 0.0633 14 H2 -2.2231 -1.2414 -0.6736 H 1 UNK 0.0636 15 H3 -0.6133 -0.0625 0.6989 H 1 UNK 0.1545 16 H4 0.1389 1.9616 1.7145 H 1 UNK 0.1255 @BOND 1 7 4 1 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 8 3 1 6 3 2 ar 7 6 1 ar 8 2 1 ar 9 1 9 1 10 9 10 am 11 10 11 2 12 2 12 1 13 5 13 1 14 6 14 1 15 9 15 1 16 10 16 1 @MOLECULE FDBF05764 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5660 2.0310 1.8250 C.ar 1 UNK 0.0365 2 C1 0.8990 3.0220 2.7490 C.ar 1 UNK -0.0496 3 C2 2.2200 3.2260 3.0920 C.ar 1 UNK -0.0610 4 C3 3.2140 2.4570 2.5130 C.ar 1 UNK -0.0617 5 C4 2.8910 1.4770 1.5920 C.ar 1 UNK -0.0610 6 C5 1.5740 1.2590 1.2450 C.ar 1 UNK -0.0496 7 N -1.1850 0.7390 0.7030 N.am 1 UNK -0.3253 8 C6 -0.8480 1.8030 1.4580 C.2 1 UNK 0.2415 9 O -1.7060 2.5760 1.8370 O.2 1 UNK -0.2704 10 H 0.1588 3.6013 3.1751 H 1 UNK 0.0625 11 H1 2.4669 3.9532 3.7814 H 1 UNK 0.0618 12 H2 4.2010 2.6154 2.7696 H 1 UNK 0.0618 13 H3 3.6373 0.9075 1.1634 H 1 UNK 0.0618 14 H4 1.3344 0.5269 0.5582 H 1 UNK 0.0625 15 H5 -0.4898 0.1131 0.3962 H 1 UNK 0.1453 16 H6 -2.1265 0.5875 0.4582 H 1 UNK 0.1453 @BOND 1 7 8 am 2 6 5 ar 3 6 1 ar 4 8 1 1 5 8 9 2 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 @MOLECULE FDBF05765 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6010 -2.0260 0.9590 N.am 1 UNK -0.3134 2 C 1.1110 1.4640 1.9680 C.3 1 UNK 0.0015 3 N1 1.1330 -0.0000 1.9540 N.am 1 UNK -0.3026 4 C1 0.5790 -0.6490 0.9730 C.2 1 UNK 0.2968 5 O -0.0180 0.0270 -0.0330 O.2 1 UNK -0.2531 6 H 0.1815 -2.5175 0.2162 H 1 UNK 0.1465 7 H1 1.0362 -2.5188 1.6918 H 1 UNK 0.1465 8 H2 1.6107 1.8198 2.8447 H 1 UNK 0.0426 9 H3 0.0969 1.8054 1.9721 H 1 UNK 0.0426 10 H4 1.6093 1.8365 1.0975 H 1 UNK 0.0426 11 H5 1.5672 -0.4929 2.6873 H 1 UNK 0.1499 @BOND 1 5 4 2 2 1 4 am 3 4 3 am 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 @MOLECULE FDBF05766 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3670 -4.3860 -0.2880 C.3 1 UNK -0.0224 2 C1 2.2040 -4.4450 -1.5400 C.ar 1 UNK 0.0382 3 N 3.5140 -4.5350 -1.4450 N.ar 1 UNK -0.2602 4 C2 4.2880 -4.5930 -2.5130 C.ar 1 UNK 0.0279 5 C3 3.7510 -4.5520 -3.7870 C.ar 1 UNK -0.0436 6 C4 2.3790 -4.4530 -3.9410 C.ar 1 UNK -0.0586 7 C5 1.5850 -4.3980 -2.7900 C.ar 1 UNK -0.0407 8 H 0.3328 -4.3152 -0.5533 H 1 UNK 0.0292 9 H1 1.6469 -3.5289 0.2881 H 1 UNK 0.0292 10 H2 1.5270 -5.2721 0.2901 H 1 UNK 0.0292 11 H3 5.3104 -4.6702 -2.3953 H 1 UNK 0.0829 12 H4 4.3668 -4.5948 -4.6140 H 1 UNK 0.0633 13 H5 1.9527 -4.4206 -4.8803 H 1 UNK 0.0619 14 H6 0.5583 -4.3239 -2.8643 H 1 UNK 0.0635 @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 1 8 1 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 FDBF05767 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2040 -4.4450 -1.5400 C.ar 1 UNK 0.0282 2 N 3.5140 -4.5350 -1.4450 N.ar 1 UNK -0.2510 3 C1 4.2880 -4.5930 -2.5130 C.ar 1 UNK 0.1435 4 C2 3.7510 -4.5520 -3.7870 C.ar 1 UNK -0.0317 5 C3 2.3790 -4.4530 -3.9410 C.ar 1 UNK -0.0584 6 C4 1.5850 -4.3980 -2.7900 C.ar 1 UNK -0.0436 7 C5 5.7810 -4.7020 -2.3410 C.3 1 UNK 0.4342 8 F 6.3380 -3.4200 -2.2850 F 1 UNK -0.1644 9 F1 6.0660 -5.3860 -1.1540 F 1 UNK -0.1644 10 F2 6.3260 -5.4000 -3.4240 F 1 UNK -0.1644 11 H 1.6301 -4.4089 -0.6831 H 1 UNK 0.0829 12 H1 4.3668 -4.5948 -4.6140 H 1 UNK 0.0638 13 H2 1.9527 -4.4206 -4.8803 H 1 UNK 0.0619 14 H3 0.5583 -4.3239 -2.8643 H 1 UNK 0.0633 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 10 7 1 5 6 1 ar 6 3 7 1 7 3 2 ar 8 7 8 1 9 7 9 1 10 1 2 ar 11 1 11 1 12 4 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF05768 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3670 -4.3860 -0.2880 C.3 1 UNK 0.0861 2 C1 2.2040 -4.4450 -1.5400 C.ar 1 UNK 0.0666 3 N 3.5140 -4.5350 -1.4450 N.ar 1 UNK -0.2576 4 C2 4.2880 -4.5930 -2.5130 C.ar 1 UNK 0.0280 5 C3 3.7510 -4.5520 -3.7870 C.ar 1 UNK -0.0436 6 C4 2.3790 -4.4530 -3.9410 C.ar 1 UNK -0.0586 7 C5 1.5850 -4.3980 -2.7900 C.ar 1 UNK -0.0381 8 O 1.0530 -3.0250 0.0110 O.3 1 UNK -0.3889 9 H 1.9133 -4.8133 0.5268 H 1 UNK 0.0622 10 H1 0.4617 -4.9363 -0.4379 H 1 UNK 0.0622 11 H2 5.3104 -4.6702 -2.3953 H 1 UNK 0.0829 12 H3 4.3668 -4.5948 -4.6140 H 1 UNK 0.0633 13 H4 1.9527 -4.4206 -4.8803 H 1 UNK 0.0619 14 H5 0.5583 -4.3239 -2.8643 H 1 UNK 0.0636 15 H6 1.8737 -2.5262 0.1469 H 1 UNK 0.2099 @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 1 8 1 9 1 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 @MOLECULE FDBF05769 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3670 -4.3860 -0.2880 C.3 1 UNK -0.0223 2 C1 2.2040 -4.4450 -1.5400 C.ar 1 UNK 0.0389 3 N 3.5140 -4.5350 -1.4450 N.ar 1 UNK -0.2479 4 C2 4.2880 -4.5930 -2.5130 C.ar 1 UNK 0.1438 5 C3 3.7510 -4.5520 -3.7870 C.ar 1 UNK -0.0316 6 C4 2.3790 -4.4530 -3.9410 C.ar 1 UNK -0.0581 7 C5 1.5850 -4.3980 -2.7900 C.ar 1 UNK -0.0406 8 C6 5.7810 -4.7020 -2.3410 C.3 1 UNK 0.4342 9 F 6.3380 -3.4200 -2.2850 F 1 UNK -0.1644 10 F1 6.0660 -5.3860 -1.1540 F 1 UNK -0.1644 11 F2 6.3260 -5.4000 -3.4240 F 1 UNK -0.1644 12 H 0.3328 -4.3152 -0.5533 H 1 UNK 0.0292 13 H1 1.6469 -3.5289 0.2881 H 1 UNK 0.0292 14 H2 1.5270 -5.2721 0.2901 H 1 UNK 0.0292 15 H3 4.3668 -4.5948 -4.6140 H 1 UNK 0.0638 16 H4 1.9527 -4.4206 -4.8803 H 1 UNK 0.0619 17 H5 0.5583 -4.3239 -2.8643 H 1 UNK 0.0635 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 11 8 1 5 7 2 ar 6 4 8 1 7 4 3 ar 8 8 9 1 9 8 10 1 10 2 3 ar 11 2 1 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 @MOLECULE FDBF05770 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1310 0.5240 0.4470 C.3 1 UNK 0.0365 2 O -0.8160 -0.8660 0.3360 O.3 1 UNK -0.3807 3 C1 -0.0170 -1.3680 1.4090 C.3 1 UNK 0.0704 4 C2 0.2570 -2.8570 1.1870 C.3 1 UNK 0.0675 5 O1 1.0530 -3.0250 0.0110 O.3 1 UNK -0.3927 6 H -1.7281 0.8223 -0.3893 H 1 UNK 0.0524 7 H1 -0.2261 1.0948 0.4608 H 1 UNK 0.0524 8 H2 -1.6746 0.6953 1.3526 H 1 UNK 0.0524 9 H3 -0.5380 -1.2352 2.3341 H 1 UNK 0.0582 10 H4 0.9105 -0.8356 1.4426 H 1 UNK 0.0582 11 H5 0.7807 -3.2531 2.0318 H 1 UNK 0.0580 12 H6 -0.6708 -3.3764 1.0669 H 1 UNK 0.0580 13 H7 1.8940 -2.5542 0.1199 H 1 UNK 0.2095 @BOND 1 5 4 1 2 2 1 1 3 2 3 1 4 4 3 1 5 1 6 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 @MOLECULE FDBF05771 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3670 -4.3860 -0.2880 C.3 1 UNK 0.0892 2 C1 2.2040 -4.4450 -1.5400 C.ar 1 UNK 0.0668 3 N 3.5140 -4.5350 -1.4450 N.ar 1 UNK -0.2576 4 C2 4.2880 -4.5930 -2.5130 C.ar 1 UNK 0.0280 5 C3 3.7510 -4.5520 -3.7870 C.ar 1 UNK -0.0436 6 C4 2.3790 -4.4530 -3.9410 C.ar 1 UNK -0.0586 7 C5 1.5850 -4.3980 -2.7900 C.ar 1 UNK -0.0381 8 C6 0.2570 -2.8570 1.1870 C.3 1 UNK 0.0369 9 O 1.0530 -3.0250 0.0110 O.3 1 UNK -0.3769 10 H 1.9133 -4.8133 0.5268 H 1 UNK 0.0625 11 H1 0.4617 -4.9363 -0.4379 H 1 UNK 0.0625 12 H2 5.3104 -4.6702 -2.3953 H 1 UNK 0.0829 13 H3 4.3668 -4.5948 -4.6140 H 1 UNK 0.0633 14 H4 1.9527 -4.4206 -4.8803 H 1 UNK 0.0619 15 H5 0.5583 -4.3239 -2.8643 H 1 UNK 0.0636 16 H6 0.0656 -1.8158 1.3424 H 1 UNK 0.0524 17 H7 0.7807 -3.2533 2.0318 H 1 UNK 0.0524 18 H8 -0.6708 -3.3762 1.0668 H 1 UNK 0.0524 @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 1 9 1 9 9 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 @MOLECULE FDBF05772 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3670 -4.3860 -0.2880 C.3 1 UNK 0.0862 2 C1 2.2040 -4.4450 -1.5400 C.ar 1 UNK 0.0672 3 N 3.5140 -4.5350 -1.4450 N.ar 1 UNK -0.2453 4 C2 4.2880 -4.5930 -2.5130 C.ar 1 UNK 0.1439 5 C3 3.7510 -4.5520 -3.7870 C.ar 1 UNK -0.0316 6 C4 2.3790 -4.4530 -3.9410 C.ar 1 UNK -0.0580 7 C5 1.5850 -4.3980 -2.7900 C.ar 1 UNK -0.0381 8 C6 5.7810 -4.7020 -2.3410 C.3 1 UNK 0.4342 9 F 6.3380 -3.4200 -2.2850 F 1 UNK -0.1644 10 F1 6.0660 -5.3860 -1.1540 F 1 UNK -0.1644 11 F2 6.3260 -5.4000 -3.4240 F 1 UNK -0.1644 12 O 1.0530 -3.0250 0.0110 O.3 1 UNK -0.3889 13 H 1.9133 -4.8133 0.5268 H 1 UNK 0.0622 14 H1 0.4617 -4.9363 -0.4379 H 1 UNK 0.0622 15 H2 4.3668 -4.5948 -4.6140 H 1 UNK 0.0638 16 H3 1.9527 -4.4206 -4.8803 H 1 UNK 0.0619 17 H4 0.5583 -4.3239 -2.8643 H 1 UNK 0.0636 18 H5 1.8737 -2.5262 0.1469 H 1 UNK 0.2099 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 11 8 1 5 7 2 ar 6 4 8 1 7 4 3 ar 8 8 9 1 9 8 10 1 10 2 3 ar 11 2 1 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 12 18 1 @MOLECULE FDBF05773 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3670 -4.3860 -0.2880 C.3 1 UNK 0.0365 2 C1 -1.1310 0.5240 0.4470 C.3 1 UNK 0.0365 3 O -0.8160 -0.8660 0.3360 O.3 1 UNK -0.3807 4 C2 -0.0170 -1.3680 1.4090 C.3 1 UNK 0.0706 5 C3 0.2570 -2.8570 1.1870 C.3 1 UNK 0.0706 6 O1 1.0530 -3.0250 0.0110 O.3 1 UNK -0.3807 7 H 1.9614 -4.4279 -1.1767 H 1 UNK 0.0524 8 H1 0.4617 -4.9362 -0.4381 H 1 UNK 0.0524 9 H2 1.9132 -4.8133 0.5268 H 1 UNK 0.0524 10 H3 -1.7281 0.8223 -0.3893 H 1 UNK 0.0524 11 H4 -0.2261 1.0948 0.4608 H 1 UNK 0.0524 12 H5 -1.6746 0.6953 1.3526 H 1 UNK 0.0524 13 H6 -0.5380 -1.2352 2.3341 H 1 UNK 0.0582 14 H7 0.9105 -0.8356 1.4426 H 1 UNK 0.0582 15 H8 0.7807 -3.2531 2.0318 H 1 UNK 0.0582 16 H9 -0.6708 -3.3764 1.0669 H 1 UNK 0.0582 @BOND 1 1 6 1 2 6 5 1 3 3 2 1 4 3 4 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 2 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 @MOLECULE FDBF05774 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3670 -4.3860 -0.2880 C.3 1 UNK 0.0896 2 C1 2.2040 -4.4450 -1.5400 C.ar 1 UNK 0.0668 3 N 3.5140 -4.5350 -1.4450 N.ar 1 UNK -0.2576 4 C2 4.2880 -4.5930 -2.5130 C.ar 1 UNK 0.0280 5 C3 3.7510 -4.5520 -3.7870 C.ar 1 UNK -0.0436 6 C4 2.3790 -4.4530 -3.9410 C.ar 1 UNK -0.0586 7 C5 1.5850 -4.3980 -2.7900 C.ar 1 UNK -0.0381 8 C6 -0.0170 -1.3680 1.4090 C.3 1 UNK -0.0416 9 C7 0.2570 -2.8570 1.1870 C.3 1 UNK 0.0453 10 O 1.0530 -3.0250 0.0110 O.3 1 UNK -0.3739 11 H 1.9133 -4.8133 0.5268 H 1 UNK 0.0625 12 H1 0.4617 -4.9363 -0.4379 H 1 UNK 0.0625 13 H2 5.3104 -4.6702 -2.3953 H 1 UNK 0.0829 14 H3 4.3668 -4.5948 -4.6140 H 1 UNK 0.0633 15 H4 1.9527 -4.4206 -4.8803 H 1 UNK 0.0619 16 H5 0.5583 -4.3239 -2.8643 H 1 UNK 0.0636 17 H6 -0.6126 -1.2423 2.2890 H 1 UNK 0.0252 18 H7 -0.5407 -0.9719 0.5642 H 1 UNK 0.0252 19 H8 0.9108 -0.8486 1.5291 H 1 UNK 0.0252 20 H9 0.7807 -3.2531 2.0318 H 1 UNK 0.0557 21 H10 -0.6708 -3.3764 1.0669 H 1 UNK 0.0557 @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 1 10 1 9 10 9 1 10 9 8 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 FDBF05775 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3670 -4.3860 -0.2880 C.3 1 UNK 0.0892 2 C1 2.2040 -4.4450 -1.5400 C.ar 1 UNK 0.0674 3 N 3.5140 -4.5350 -1.4450 N.ar 1 UNK -0.2453 4 C2 4.2880 -4.5930 -2.5130 C.ar 1 UNK 0.1439 5 C3 3.7510 -4.5520 -3.7870 C.ar 1 UNK -0.0316 6 C4 2.3790 -4.4530 -3.9410 C.ar 1 UNK -0.0580 7 C5 1.5850 -4.3980 -2.7900 C.ar 1 UNK -0.0381 8 C6 5.7810 -4.7020 -2.3410 C.3 1 UNK 0.4342 9 F 6.3380 -3.4200 -2.2850 F 1 UNK -0.1644 10 F1 6.0660 -5.3860 -1.1540 F 1 UNK -0.1644 11 F2 6.3260 -5.4000 -3.4240 F 1 UNK -0.1644 12 C7 0.2570 -2.8570 1.1870 C.3 1 UNK 0.0369 13 O 1.0530 -3.0250 0.0110 O.3 1 UNK -0.3769 14 H 1.9133 -4.8133 0.5268 H 1 UNK 0.0625 15 H1 0.4617 -4.9363 -0.4379 H 1 UNK 0.0625 16 H2 4.3668 -4.5948 -4.6140 H 1 UNK 0.0638 17 H3 1.9527 -4.4206 -4.8803 H 1 UNK 0.0619 18 H4 0.5583 -4.3239 -2.8643 H 1 UNK 0.0636 19 H5 0.0656 -1.8158 1.3424 H 1 UNK 0.0524 20 H6 0.7807 -3.2533 2.0318 H 1 UNK 0.0524 21 H7 -0.6708 -3.3762 1.0668 H 1 UNK 0.0524 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 11 8 1 5 7 2 ar 6 4 8 1 7 4 3 ar 8 8 9 1 9 8 10 1 10 2 3 ar 11 2 1 1 12 1 13 1 13 13 12 1 14 1 14 1 15 1 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 12 19 1 20 12 20 1 21 12 21 1 @MOLECULE FDBF05776 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2040 -4.4450 -1.5400 C.ar 1 UNK 0.0276 2 N 3.5140 -4.5350 -1.4450 N.ar 1 UNK -0.2633 3 C1 4.2880 -4.5930 -2.5130 C.ar 1 UNK 0.0276 4 C2 3.7510 -4.5520 -3.7870 C.ar 1 UNK -0.0436 5 C3 2.3790 -4.4530 -3.9410 C.ar 1 UNK -0.0589 6 C4 1.5850 -4.3980 -2.7900 C.ar 1 UNK -0.0436 7 H 1.6301 -4.4089 -0.6831 H 1 UNK 0.0829 8 H1 5.3104 -4.6702 -2.3953 H 1 UNK 0.0829 9 H2 4.3668 -4.5948 -4.6140 H 1 UNK 0.0633 10 H3 1.9527 -4.4206 -4.8803 H 1 UNK 0.0618 11 H4 0.5583 -4.3239 -2.8643 H 1 UNK 0.0633 @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 5 10 1 11 6 11 1 @MOLECULE FDBF05777 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1140 -4.2920 -2.8960 C.2 1 UNK -0.1404 2 O -0.5600 -4.1460 -1.8930 O.3 1 UNK -0.8292 3 C1 -0.5350 -4.3620 -4.2130 C.1 1 UNK -0.1500 4 C2 -0.2730 -3.3240 -5.2180 C.2 1 UNK -0.1216 5 C3 -0.8820 -3.5150 -6.5990 C.3 1 UNK -0.0276 6 C4 -0.1810 -4.7100 -7.2790 C.3 1 UNK -0.0465 7 C5 -0.9520 -5.9710 -6.8460 C.3 1 UNK -0.0421 8 C6 -2.0510 -5.4840 -5.8680 C.3 1 UNK 0.0291 9 C7 -1.3950 -5.4010 -4.5040 C.2 1 UNK 0.1918 10 C8 -2.3250 -4.0320 -6.3380 C.3 1 UNK -0.0367 11 O1 0.4100 -2.3540 -4.9600 O.3 1 UNK -0.8263 12 O2 -1.6510 -6.3380 -3.5790 O.2 1 UNK -0.2840 13 H 1.1406 -4.3666 -2.8218 H 1 UNK 0.0467 14 H1 -0.8148 -2.6185 -7.1792 H 1 UNK 0.0339 15 H2 0.8383 -4.7717 -6.9595 H 1 UNK 0.0271 16 H3 -0.1787 -4.6035 -8.3437 H 1 UNK 0.0271 17 H4 -0.2951 -6.6582 -6.3549 H 1 UNK 0.0272 18 H5 -1.3733 -6.4812 -7.6869 H 1 UNK 0.0272 19 H6 -2.9267 -6.0981 -5.8368 H 1 UNK 0.0387 20 H7 -2.9142 -4.0145 -7.2310 H 1 UNK 0.0278 21 H8 -2.8799 -3.4435 -5.6376 H 1 UNK 0.0278 @BOND 1 1 2 0 2 1 3 2 3 3 4 2 4 3 9 0 5 4 5 1 6 4 11 0 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 8 10 1 13 9 12 2 14 1 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 10 20 1 22 10 21 1 @MOLECULE FDBF05778 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0250 1.5660 -0.2500 C.3 1 UNK 0.0814 2 O -0.1650 0.1350 -0.4010 O.3 1 UNK -0.4701 3 C1 0.8900 -0.5790 -0.8380 C.2 1 UNK 0.2940 4 O1 1.9400 -0.0210 -1.0860 O.2 1 UNK -0.2546 5 H -0.8825 2.0112 0.1010 H 1 UNK 0.0661 6 H1 0.2892 1.9924 -1.1951 H 1 UNK 0.0661 7 H2 0.8084 1.7493 0.4554 H 1 UNK 0.0661 8 H3 0.8063 -1.6001 -0.9621 H 1 UNK 0.1511 @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 3 8 1 @MOLECULE FDBF05779 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7700 -2.0410 -1.0160 C.ar 1 UNK -0.0315 2 C1 1.0980 -2.6280 -2.2400 C.ar 1 UNK 0.1262 3 C2 0.9900 -3.9940 -2.4000 C.ar 1 UNK -0.0315 4 C3 0.5470 -4.7840 -1.3560 C.ar 1 UNK -0.0596 5 C4 0.2130 -4.2100 -0.1360 C.ar 1 UNK -0.0616 6 C5 0.3230 -2.8400 0.0380 C.ar 1 UNK -0.0596 7 N 1.5720 -1.7860 -3.3610 N.pl3 1 UNK 0.0564 8 O 1.9820 -2.3060 -4.3820 O.2 1 UNK -0.1261 9 O1 1.5530 -0.5720 -3.2610 O.2 1 UNK -0.1261 10 H 0.8577 -1.0204 -0.8911 H 1 UNK 0.0640 11 H1 1.2409 -4.4275 -3.3023 H 1 UNK 0.0640 12 H2 0.4640 -5.8047 -1.4834 H 1 UNK 0.0618 13 H3 -0.1170 -4.8040 0.6407 H 1 UNK 0.0618 14 H4 0.0754 -2.4115 0.9436 H 1 UNK 0.0618 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 7 9 2 10 1 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF05780 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.1240 -2.1210 -2.5870 C.3 1 UNK -0.0605 2 C1 -3.7640 -1.4310 -2.4600 C.3 1 UNK -0.0155 3 C2 -3.0860 -1.8750 -1.1620 C.3 1 UNK -0.0356 4 N -3.8710 -1.4030 -0.0130 N.4 1 UNK 0.2185 5 H -5.5981 -1.8105 -3.4946 H 1 UNK 0.0232 6 H1 -5.7391 -1.8530 -1.7535 H 1 UNK 0.0232 7 H2 -4.9857 -3.1819 -2.6017 H 1 UNK 0.0232 8 H3 -3.9023 -0.3701 -2.4453 H 1 UNK 0.0314 9 H4 -3.1489 -1.6990 -3.2935 H 1 UNK 0.0314 10 H5 -2.1004 -1.4611 -1.1148 H 1 UNK 0.0813 11 H6 -3.0259 -2.9430 -1.1383 H 1 UNK 0.0813 12 H7 -3.9283 -0.3849 -0.0356 H 1 UNK 0.1994 13 H8 -3.4191 -1.6990 0.8522 H 1 UNK 0.1994 14 H9 -4.8105 -1.7975 -0.0580 H 1 UNK 0.1994 @BOND 1 1 2 1 2 2 3 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 FDBF05781 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8230 -0.1740 5.8490 C.2 1 UNK 0.0044 2 N 0.1950 0.3820 5.1990 N.am 1 UNK -0.1738 3 C1 1.2060 -0.3540 4.7680 C.2 1 UNK 0.3460 4 N1 1.2420 -1.6630 4.9520 N.am 1 UNK -0.1738 5 C2 0.2570 -2.2880 5.5890 C.2 1 UNK 0.0044 6 C3 -0.8200 -1.5480 6.0620 C.3 1 UNK 0.0141 7 O 2.2280 0.2490 4.1150 O.2 1 UNK -0.2485 8 H -1.6048 0.4065 6.1908 H 1 UNK 0.0760 9 H1 0.2916 -3.3097 5.7305 H 1 UNK 0.0760 10 H2 -0.8712 -1.7043 7.1193 H 1 UNK 0.0376 11 H3 -1.6536 -1.9040 5.4934 H 1 UNK 0.0376 @BOND 1 7 3 2 2 3 4 1 3 3 2 1 4 4 5 2 5 2 1 2 6 5 6 1 7 1 6 1 8 1 8 1 9 5 9 1 10 6 10 1 11 6 11 1 @MOLECULE FDBF05782 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1310 1.5790 3.8680 C.ar 1 UNK 0.1257 2 C1 2.5070 2.5070 4.8510 C.ar 1 UNK 0.0387 3 C2 2.4050 3.8800 4.5800 C.ar 1 UNK -0.0494 4 C3 1.9250 4.3050 3.3520 C.ar 1 UNK -0.0609 5 C4 1.5530 3.3820 2.3930 C.ar 1 UNK -0.0583 6 C5 1.6530 2.0270 2.6470 C.ar 1 UNK -0.0195 7 C6 3.0150 2.0440 6.1520 C.2 1 UNK 0.0752 8 O 2.2440 1.8560 7.0730 O.co2 1 UNK -0.5445 9 O1 4.3340 1.8280 6.3220 O.co2 1 UNK -0.5445 10 O2 2.2280 0.2490 4.1150 O.3 1 UNK -0.5061 11 H 2.6866 4.5708 5.2931 H 1 UNK 0.0625 12 H1 1.8449 5.3144 3.1526 H 1 UNK 0.0618 13 H2 1.1978 3.7070 1.4802 H 1 UNK 0.0619 14 H3 1.3706 1.3464 1.9245 H 1 UNK 0.0654 15 H4 1.9764 -0.3692 3.4574 H 1 UNK 0.2922 @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 3 2 ar 8 2 7 1 9 7 9 ar 10 7 8 ar 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 10 15 1 @MOLECULE FDBF05783 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8230 -0.1740 5.8490 C.2 1 UNK 0.1878 2 N 0.1950 0.3820 5.1990 N.am 1 UNK -0.1304 3 C1 1.2060 -0.3540 4.7680 C.2 1 UNK 0.3491 4 N1 1.2420 -1.6630 4.9520 N.am 1 UNK -0.1735 5 C2 0.2570 -2.2880 5.5890 C.2 1 UNK 0.0081 6 C3 -0.8200 -1.5480 6.0620 C.3 1 UNK 0.0546 7 C4 -1.7830 1.9900 6.0290 C.3 1 UNK 0.0799 8 O -1.8530 0.5880 6.2930 O.2 1 UNK -0.4840 9 O1 2.2280 0.2490 4.1150 O.2 1 UNK -0.2484 10 H 0.2916 -3.3097 5.7305 H 1 UNK 0.0761 11 H1 -0.8712 -1.7043 7.1193 H 1 UNK 0.0413 12 H2 -1.6536 -1.9040 5.4934 H 1 UNK 0.0413 13 H3 -2.6507 2.4720 6.4287 H 1 UNK 0.0660 14 H4 -1.7399 2.1522 4.9722 H 1 UNK 0.0660 15 H5 -0.9060 2.3961 6.4882 H 1 UNK 0.0660 @BOND 1 9 3 2 2 3 4 1 3 3 2 1 4 4 5 2 5 2 1 2 6 5 6 1 7 1 6 1 8 1 8 1 9 7 8 1 10 5 10 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 @MOLECULE FDBF05784 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7420 -0.5110 1.2420 C.3 1 UNK 0.1495 2 C1 0.6550 -2.0370 1.2990 C.3 1 UNK -0.0053 3 N 2.1480 -0.1040 1.1720 N.am 1 UNK -0.0841 4 C2 2.9250 -0.5140 0.1360 C.2 1 UNK 0.5069 5 N1 4.1880 -0.1580 0.0490 N.am 1 UNK -0.1236 6 C3 4.7580 0.6110 0.9760 C.2 1 UNK 0.0419 7 C4 4.0290 1.0490 2.0420 C.3 1 UNK 0.1750 8 C5 2.6760 0.6760 2.1390 C.2 1 UNK 0.4058 9 O 1.9930 1.0490 3.0790 O.2 1 UNK -0.2175 10 Br 4.8240 2.1410 3.3670 Br 1 UNK -0.0667 11 O1 2.3890 -1.2940 -0.8260 O.2 1 UNK -0.1961 12 C6 6.2100 0.9950 0.8460 C.3 1 UNK -0.0265 13 H 0.2245 -0.1564 0.3752 H 1 UNK 0.1023 14 H1 0.2937 -0.0952 2.1201 H 1 UNK 0.1023 15 H2 1.1033 -2.4528 0.4209 H 1 UNK 0.0290 16 H3 -0.3717 -2.3341 1.3502 H 1 UNK 0.0290 17 H4 1.1725 -2.3916 2.1658 H 1 UNK 0.0290 18 H5 4.4692 1.6274 2.8272 H 1 UNK 0.0624 19 H6 6.6147 0.5630 -0.0453 H 1 UNK 0.0288 20 H7 6.7518 0.6340 1.6951 H 1 UNK 0.0288 21 H8 6.2940 2.0605 0.7959 H 1 UNK 0.0288 @BOND 1 11 4 2 2 5 4 1 3 5 6 2 4 4 3 am 5 12 6 1 6 6 7 1 7 3 1 1 8 3 8 am 9 1 2 1 10 7 8 1 11 7 10 1 12 8 9 2 13 1 13 1 14 1 14 1 15 2 15 1 16 2 16 1 17 2 17 1 18 7 18 1 19 12 19 1 20 12 20 1 21 12 21 1 @MOLECULE FDBF05785 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.1480 -0.1040 1.1720 N.am 1 UNK -0.0967 2 C 2.9250 -0.5140 0.1360 C.2 1 UNK 0.5054 3 N1 4.1880 -0.1580 0.0490 N.am 1 UNK -0.1236 4 C1 4.7580 0.6110 0.9760 C.2 1 UNK 0.0419 5 C2 4.0290 1.0490 2.0420 C.3 1 UNK 0.1750 6 C3 2.6760 0.6760 2.1390 C.2 1 UNK 0.4043 7 O 1.9930 1.0490 3.0790 O.2 1 UNK -0.2175 8 Br 4.8240 2.1410 3.3670 Br 1 UNK -0.0667 9 O1 2.3890 -1.2940 -0.8260 O.2 1 UNK -0.1962 10 C4 6.2100 0.9950 0.8460 C.3 1 UNK -0.0265 11 H 1.2026 -0.3749 1.2175 H 1 UNK 0.4520 12 H1 4.4692 1.6274 2.8272 H 1 UNK 0.0624 13 H2 6.6147 0.5630 -0.0453 H 1 UNK 0.0288 14 H3 6.7518 0.6340 1.6951 H 1 UNK 0.0288 15 H4 6.2940 2.0605 0.7959 H 1 UNK 0.0288 @BOND 1 1 2 am 2 1 6 am 3 2 3 1 4 2 9 2 5 3 4 2 6 4 5 1 7 4 10 1 8 5 6 1 9 5 8 1 10 6 7 2 11 1 11 1 12 5 12 1 13 10 13 1 14 10 14 1 15 10 15 1 @MOLECULE FDBF05786 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5400 0.0110 C.3 1 UNK -0.0271 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0481 3 O 1.2750 -0.4170 -0.5100 O.3 1 UNK -0.3768 4 C2 2.0560 0.7340 -0.8670 C.3 1 UNK 0.0560 5 C3 1.4940 1.8900 -0.0020 C.3 1 UNK -0.0248 6 C4 3.5320 0.4960 -0.5410 C.3 1 UNK -0.0387 7 H -0.5138 1.9261 -0.8556 H 1 UNK 0.0288 8 H1 -0.5487 1.9571 0.8419 H 1 UNK 0.0288 9 H2 -0.1296 -0.3765 0.9964 H 1 UNK 0.0560 10 H3 -0.7901 -0.3870 -0.6069 H 1 UNK 0.0560 11 H4 1.9965 0.9503 -1.9132 H 1 UNK 0.0593 12 H5 1.6733 2.8428 -0.4547 H 1 UNK 0.0291 13 H6 1.9369 1.9708 0.9687 H 1 UNK 0.0291 14 H7 3.6361 0.2753 0.5008 H 1 UNK 0.0254 15 H8 4.0956 1.3742 -0.7776 H 1 UNK 0.0254 16 H9 3.8964 -0.3279 -1.1183 H 1 UNK 0.0254 @BOND 1 4 6 1 2 4 3 1 3 4 5 1 4 3 2 1 5 5 1 1 6 2 1 1 7 1 7 1 8 1 8 1 9 2 9 1 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 6 16 1 @MOLECULE FDBF05787 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0710 -0.5070 -1.4420 O.3 1 UNK -0.4808 2 C 5.3670 -0.8350 -1.2870 C.2 1 UNK 0.2327 3 O1 6.0300 -0.2970 -0.4230 O.co2 1 UNK -0.5151 4 O2 5.9290 -1.7580 -2.0890 O.co2 1 UNK -0.5151 5 C1 3.5320 0.4960 -0.5410 C.3 1 UNK 0.0801 6 H 2.5001 0.6629 -0.7694 H 1 UNK 0.0660 7 H1 4.0757 1.4100 -0.6585 H 1 UNK 0.0660 8 H2 3.6230 0.1541 0.4688 H 1 UNK 0.0660 @BOND 1 4 2 ar 2 1 2 1 3 1 5 1 4 2 3 ar 5 5 6 1 6 5 7 1 7 5 8 1 @MOLECULE FDBF05788 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5400 0.0110 C.3 1 UNK -0.0274 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0477 3 O 1.2750 -0.4170 -0.5100 O.3 1 UNK -0.3798 4 C2 2.0560 0.7340 -0.8670 C.3 1 UNK 0.0477 5 C3 1.4940 1.8900 -0.0020 C.3 1 UNK -0.0274 6 H -0.4965 1.9162 0.8916 H 1 UNK 0.0288 7 H1 -0.5651 1.9664 -0.8044 H 1 UNK 0.0288 8 H2 -0.7814 -0.3759 -0.6248 H 1 UNK 0.0560 9 H3 -0.1483 -0.3876 0.9895 H 1 UNK 0.0560 10 H4 1.9440 0.9554 -1.9078 H 1 UNK 0.0560 11 H5 3.1005 0.5775 -0.6957 H 1 UNK 0.0560 12 H6 1.9083 1.8802 0.9845 H 1 UNK 0.0288 13 H7 1.7178 2.8683 -0.3731 H 1 UNK 0.0288 @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 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 @MOLECULE FDBF05789 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9080 -2.2920 -4.6460 C.3 1 UNK -0.0586 2 C1 0.4940 -1.4350 -3.4490 C.3 1 UNK -0.0169 3 C2 0.9000 0.0190 -3.6970 C.3 1 UNK -0.0586 4 C3 -1.0230 -1.5160 -3.2640 C.3 1 UNK -0.0586 5 C4 1.1900 -1.9500 -2.1870 C.3 1 UNK 0.0955 6 Br 0.4980 -0.9900 -0.6180 Br 1 UNK -0.0777 7 C5 2.6750 -1.7200 -2.3030 C.2 1 UNK 0.2246 8 N 3.2990 -1.0600 -1.3860 N.am 1 UNK -0.3284 9 O 3.3520 -2.2030 -3.3650 O.2 1 UNK -0.2748 10 H 0.4212 -1.9316 -5.5281 H 1 UNK 0.0235 11 H1 0.6239 -3.3088 -4.4720 H 1 UNK 0.0235 12 H2 1.9686 -2.2352 -4.7755 H 1 UNK 0.0235 13 H3 0.4137 0.3796 -4.5792 H 1 UNK 0.0235 14 H4 1.9607 0.0761 -3.8258 H 1 UNK 0.0235 15 H5 0.6096 0.6182 -2.8594 H 1 UNK 0.0235 16 H6 -1.5096 -1.1559 -4.1463 H 1 UNK 0.0235 17 H7 -1.3128 -0.9160 -2.4268 H 1 UNK 0.0235 18 H8 -1.3073 -2.5327 -3.0896 H 1 UNK 0.0235 19 H9 0.9989 -2.9970 -2.0765 H 1 UNK 0.0518 20 H10 4.2690 -0.9096 -1.4615 H 1 UNK 0.1450 21 H11 2.8050 -0.7070 -0.6111 H 1 UNK 0.1450 @BOND 1 1 2 1 2 3 2 1 3 2 4 1 4 2 5 1 5 9 7 2 6 7 5 1 7 7 8 am 8 5 6 1 9 1 10 1 10 1 11 1 11 1 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 8 20 1 20 8 21 1 @MOLECULE FDBF05790 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1900 -1.9500 -2.1870 C.3 1 UNK 0.0798 2 Br 0.4980 -0.9900 -0.6180 Br 1 UNK -0.0819 3 C1 2.6750 -1.7200 -2.3030 C.2 1 UNK 0.2237 4 N 3.2990 -1.0600 -1.3860 N.am 1 UNK -0.3123 5 O 3.3520 -2.2030 -3.3650 O.2 1 UNK -0.2749 6 C2 4.7160 -0.7300 -1.5570 C.3 1 UNK 0.0175 7 C3 4.8970 0.1000 -2.8290 C.3 1 UNK -0.0469 8 C4 5.2010 0.0750 -0.3500 C.3 1 UNK -0.0469 9 H 0.9989 -2.9971 -2.0772 H 1 UNK 0.0477 10 H1 0.7035 -1.5888 -3.0689 H 1 UNK 0.0477 11 H2 2.8227 -0.7784 -0.5717 H 1 UNK 0.1490 12 H3 5.2851 -1.6326 -1.6363 H 1 UNK 0.0493 13 H4 4.3280 1.0027 -2.7499 H 1 UNK 0.0247 14 H5 4.5575 -0.4627 -3.6734 H 1 UNK 0.0247 15 H6 5.9321 0.3407 -2.9536 H 1 UNK 0.0247 16 H7 4.6316 0.9775 -0.2711 H 1 UNK 0.0247 17 H8 6.2360 0.3160 -0.4746 H 1 UNK 0.0247 18 H9 5.0746 -0.5054 0.5399 H 1 UNK 0.0247 @BOND 1 5 3 2 2 7 6 1 3 3 1 1 4 3 4 am 5 1 2 1 6 6 4 1 7 6 8 1 8 1 9 1 9 1 10 1 10 4 11 1 11 6 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 FDBF05791 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7160 -0.7300 -1.5570 C.3 1 UNK -0.0215 2 C1 4.8970 0.1000 -2.8290 C.3 1 UNK -0.0587 3 C2 5.2010 0.0750 -0.3500 C.3 1 UNK -0.0587 4 C3 5.5170 -2.0020 -1.6680 C.ar 1 UNK -0.0448 5 C4 5.0890 -3.1470 -1.0240 C.ar 1 UNK -0.0583 6 C5 5.8220 -4.3150 -1.1300 C.ar 1 UNK -0.0615 7 C6 6.9880 -4.3340 -1.8720 C.ar 1 UNK -0.0617 8 C7 7.4190 -3.1870 -2.5120 C.ar 1 UNK -0.0615 9 C8 6.6840 -2.0210 -2.4100 C.ar 1 UNK -0.0583 10 H 3.6809 -0.9709 -1.4326 H 1 UNK 0.0343 11 H1 5.9321 0.3409 -2.9534 H 1 UNK 0.0235 12 H2 4.3278 1.0026 -2.7499 H 1 UNK 0.0235 13 H3 4.5578 -0.4628 -3.6734 H 1 UNK 0.0235 14 H4 6.2361 0.3158 -0.4745 H 1 UNK 0.0235 15 H5 5.0744 -0.5053 0.5400 H 1 UNK 0.0235 16 H6 4.6318 0.9776 -0.2712 H 1 UNK 0.0235 17 H7 4.2224 -3.1307 -0.4639 H 1 UNK 0.0620 18 H8 5.4984 -5.1722 -0.6552 H 1 UNK 0.0618 19 H9 7.5369 -5.2046 -1.9482 H 1 UNK 0.0618 20 H10 8.2896 -3.2014 -3.0660 H 1 UNK 0.0618 21 H11 7.0059 -1.1646 -2.8875 H 1 UNK 0.0620 @BOND 1 2 1 1 2 8 9 ar 3 8 7 ar 4 9 4 ar 5 7 6 ar 6 4 1 1 7 4 5 ar 8 1 3 1 9 6 5 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 3 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF05792 30 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9080 -2.2920 -4.6460 C.3 1 UNK -0.0586 2 C1 0.4940 -1.4350 -3.4490 C.3 1 UNK -0.0169 3 C2 0.9000 0.0190 -3.6970 C.3 1 UNK -0.0586 4 C3 -1.0230 -1.5160 -3.2640 C.3 1 UNK -0.0586 5 C4 1.1900 -1.9500 -2.1870 C.3 1 UNK 0.0957 6 Br 0.4980 -0.9900 -0.6180 Br 1 UNK -0.0777 7 C5 2.6750 -1.7200 -2.3030 C.2 1 UNK 0.2273 8 N 3.2990 -1.0600 -1.3860 N.am 1 UNK -0.3121 9 O 3.3520 -2.2030 -3.3650 O.2 1 UNK -0.2746 10 C6 4.7160 -0.7300 -1.5570 C.3 1 UNK 0.0175 11 C7 4.8970 0.1000 -2.8290 C.3 1 UNK -0.0469 12 C8 5.2010 0.0750 -0.3500 C.3 1 UNK -0.0469 13 H 0.4212 -1.9316 -5.5281 H 1 UNK 0.0235 14 H1 0.6239 -3.3088 -4.4720 H 1 UNK 0.0235 15 H2 1.9686 -2.2352 -4.7755 H 1 UNK 0.0235 16 H3 0.4137 0.3796 -4.5792 H 1 UNK 0.0235 17 H4 1.9607 0.0761 -3.8258 H 1 UNK 0.0235 18 H5 0.6096 0.6182 -2.8594 H 1 UNK 0.0235 19 H6 -1.5096 -1.1559 -4.1463 H 1 UNK 0.0235 20 H7 -1.3128 -0.9160 -2.4268 H 1 UNK 0.0235 21 H8 -1.3073 -2.5327 -3.0896 H 1 UNK 0.0235 22 H9 0.9989 -2.9970 -2.0765 H 1 UNK 0.0518 23 H10 2.8227 -0.7784 -0.5717 H 1 UNK 0.1490 24 H11 5.2851 -1.6326 -1.6363 H 1 UNK 0.0493 25 H12 4.3280 1.0027 -2.7499 H 1 UNK 0.0247 26 H13 4.5575 -0.4627 -3.6734 H 1 UNK 0.0247 27 H14 5.9321 0.3407 -2.9536 H 1 UNK 0.0247 28 H15 4.6316 0.9775 -0.2711 H 1 UNK 0.0247 29 H16 6.2360 0.3160 -0.4746 H 1 UNK 0.0247 30 H17 5.0746 -0.5054 0.5399 H 1 UNK 0.0247 @BOND 1 1 2 1 2 3 2 1 3 2 4 1 4 2 5 1 5 9 7 2 6 11 10 1 7 7 5 1 8 7 8 am 9 5 6 1 10 10 8 1 11 10 12 1 12 1 13 1 13 1 14 1 14 1 15 1 15 3 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 4 21 1 21 5 22 1 22 8 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 @MOLECULE FDBF05793 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1900 -1.9500 -2.1870 C.3 1 UNK 0.0798 2 Br 0.4980 -0.9900 -0.6180 Br 1 UNK -0.0819 3 C1 2.6750 -1.7200 -2.3030 C.2 1 UNK 0.2241 4 N 3.2990 -1.0600 -1.3860 N.am 1 UNK -0.3056 5 O 3.3520 -2.2030 -3.3650 O.2 1 UNK -0.2749 6 C2 4.7160 -0.7300 -1.5570 C.3 1 UNK 0.0541 7 C3 4.8970 0.1000 -2.8290 C.3 1 UNK -0.0398 8 C4 5.2010 0.0750 -0.3500 C.3 1 UNK -0.0398 9 C5 5.5170 -2.0020 -1.6680 C.ar 1 UNK -0.0247 10 C6 5.0890 -3.1470 -1.0240 C.ar 1 UNK -0.0566 11 C7 5.8220 -4.3150 -1.1300 C.ar 1 UNK -0.0614 12 C8 6.9880 -4.3340 -1.8720 C.ar 1 UNK -0.0617 13 C9 7.4190 -3.1870 -2.5120 C.ar 1 UNK -0.0614 14 C10 6.6840 -2.0210 -2.4100 C.ar 1 UNK -0.0566 15 H 0.9989 -2.9971 -2.0772 H 1 UNK 0.0477 16 H1 0.7035 -1.5888 -3.0689 H 1 UNK 0.0477 17 H2 2.8227 -0.7784 -0.5717 H 1 UNK 0.1495 18 H3 4.5578 -0.4629 -3.6734 H 1 UNK 0.0253 19 H4 5.9321 0.3409 -2.9534 H 1 UNK 0.0253 20 H5 4.3277 1.0025 -2.7500 H 1 UNK 0.0253 21 H6 6.2360 0.3162 -0.4747 H 1 UNK 0.0253 22 H7 5.0747 -0.5055 0.5399 H 1 UNK 0.0253 23 H8 4.6315 0.9774 -0.2710 H 1 UNK 0.0253 24 H9 4.2224 -3.1307 -0.4639 H 1 UNK 0.0621 25 H10 5.4984 -5.1722 -0.6552 H 1 UNK 0.0618 26 H11 7.5369 -5.2046 -1.9482 H 1 UNK 0.0618 27 H12 8.2896 -3.2014 -3.0660 H 1 UNK 0.0618 28 H13 7.0059 -1.1646 -2.8875 H 1 UNK 0.0621 @BOND 1 5 3 2 2 7 6 1 3 13 14 ar 4 13 12 ar 5 14 9 ar 6 3 1 1 7 3 4 am 8 1 2 1 9 12 11 ar 10 9 6 1 11 9 10 ar 12 6 4 1 13 6 8 1 14 11 10 ar 15 1 15 1 16 1 16 1 17 4 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 10 24 1 25 11 25 1 26 12 26 1 27 13 27 1 28 14 28 1 @MOLECULE FDBF05794 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1900 -1.9500 -2.1870 C.3 1 UNK 0.0795 2 Br 0.4980 -0.9900 -0.6180 Br 1 UNK -0.0819 3 C1 2.6750 -1.7200 -2.3030 C.2 1 UNK 0.2209 4 N 3.2990 -1.0600 -1.3860 N.am 1 UNK -0.3286 5 O 3.3520 -2.2030 -3.3650 O.2 1 UNK -0.2751 6 H 0.9989 -2.9971 -2.0772 H 1 UNK 0.0477 7 H1 0.7035 -1.5888 -3.0689 H 1 UNK 0.0477 8 H2 2.8050 -0.7074 -0.6108 H 1 UNK 0.1450 9 H3 4.2689 -0.9092 -1.4617 H 1 UNK 0.1450 @BOND 1 1 3 1 2 1 2 1 3 3 4 am 4 3 5 2 5 1 6 1 6 1 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF05795 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0560 2.3910 1.2690 N.2 1 UNK -0.1035 2 C 5.1640 3.0480 1.3970 C.2 1 UNK 0.0300 3 O 3.5480 2.1030 -0.0210 O.2 1 UNK -0.4097 4 H 5.5339 3.2577 2.3373 H 1 UNK 0.0777 5 H1 5.6774 3.3621 0.5587 H 1 UNK 0.0777 6 H2 2.7460 1.6274 -0.1132 H 1 UNK 0.3277 @BOND 1 3 1 1 2 1 2 2 3 2 4 1 4 2 5 1 5 3 6 1 @MOLECULE FDBF05796 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0560 2.3910 1.2690 N.2 1 UNK -0.3068 2 C 5.1640 3.0480 1.3970 C.2 1 UNK 0.0259 3 C1 5.6930 3.3470 2.7410 C.ar 1 UNK -0.0053 4 C2 6.8880 4.0560 2.8810 C.ar 1 UNK -0.0356 5 C3 7.3770 4.3390 4.1390 C.ar 1 UNK 0.0609 6 C4 6.6870 3.9100 5.2670 C.ar 1 UNK 0.1447 7 C5 5.5000 3.2000 5.1310 C.ar 1 UNK 0.0609 8 C6 5.0020 2.9180 3.8770 C.ar 1 UNK -0.0356 9 Br 4.5670 2.6190 6.6700 Br 1 UNK -0.0465 10 Br1 8.9910 5.3060 4.3300 Br 1 UNK -0.0465 11 O 7.1740 4.1860 6.5040 O.3 1 UNK -0.5045 12 H 3.7029 2.1914 0.3719 H 1 UNK 0.1860 13 H1 5.6772 3.3626 0.5587 H 1 UNK 0.0828 14 H2 7.4046 4.3679 2.0438 H 1 UNK 0.0636 15 H3 4.1203 2.3909 3.7774 H 1 UNK 0.0636 16 H4 7.9742 4.6646 6.5964 H 1 UNK 0.2922 @BOND 1 1 2 2 2 2 3 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 6 11 1 12 1 12 1 13 2 13 1 14 4 14 1 15 8 15 1 16 11 16 1 @MOLECULE FDBF05797 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0560 2.3910 1.2690 N.2 1 UNK -0.0950 2 C 5.1640 3.0480 1.3970 C.2 1 UNK 0.0735 3 C1 5.6930 3.3470 2.7410 C.ar 1 UNK -0.0015 4 C2 6.8880 4.0560 2.8810 C.ar 1 UNK -0.0355 5 C3 7.3770 4.3390 4.1390 C.ar 1 UNK 0.0609 6 C4 6.6870 3.9100 5.2670 C.ar 1 UNK 0.1447 7 C5 5.5000 3.2000 5.1310 C.ar 1 UNK 0.0609 8 C6 5.0020 2.9180 3.8770 C.ar 1 UNK -0.0355 9 Br 4.5670 2.6190 6.6700 Br 1 UNK -0.0465 10 Br1 8.9910 5.3060 4.3300 Br 1 UNK -0.0465 11 O 7.1740 4.1860 6.5040 O.3 1 UNK -0.5045 12 O1 3.5480 2.1030 -0.0210 O.2 1 UNK -0.4092 13 H 5.6772 3.3626 0.5587 H 1 UNK 0.0869 14 H1 7.4046 4.3679 2.0438 H 1 UNK 0.0636 15 H2 4.1203 2.3909 3.7774 H 1 UNK 0.0636 16 H3 7.9742 4.6646 6.5964 H 1 UNK 0.2922 17 H4 2.7460 1.6274 -0.1132 H 1 UNK 0.3278 @BOND 1 12 1 1 2 1 2 2 3 2 3 1 4 3 4 ar 5 3 8 ar 6 4 5 ar 7 8 7 ar 8 5 10 1 9 5 6 ar 10 7 6 ar 11 7 9 1 12 6 11 1 13 2 13 1 14 4 14 1 15 8 15 1 16 11 16 1 17 12 17 1 @MOLECULE FDBF05798 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6930 3.3470 2.7410 C.ar 1 UNK -0.0594 2 C1 6.8880 4.0560 2.8810 C.ar 1 UNK -0.0442 3 C2 7.3770 4.3390 4.1390 C.ar 1 UNK 0.0603 4 C3 6.6870 3.9100 5.2670 C.ar 1 UNK 0.1446 5 C4 5.5000 3.2000 5.1310 C.ar 1 UNK 0.0603 6 C5 5.0020 2.9180 3.8770 C.ar 1 UNK -0.0442 7 Br 4.5670 2.6190 6.6700 Br 1 UNK -0.0465 8 Br1 8.9910 5.3060 4.3300 Br 1 UNK -0.0465 9 O 7.1740 4.1860 6.5040 O.3 1 UNK -0.5046 10 H 5.3212 3.1404 1.8007 H 1 UNK 0.0618 11 H1 7.4046 4.3679 2.0438 H 1 UNK 0.0630 12 H2 4.1203 2.3909 3.7774 H 1 UNK 0.0630 13 H3 7.9742 4.6646 6.5964 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 9 1 8 5 6 ar 9 5 7 1 10 1 10 1 11 2 11 1 12 6 12 1 13 9 13 1 @MOLECULE FDBF05799 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3740 0.0100 C.ar 1 UNK -0.0268 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.0615 3 C2 1.2140 -0.6840 -0.0140 C.ar 1 UNK 0.1447 4 C3 2.4120 0.0210 -0.0210 C.ar 1 UNK 0.0615 5 C4 2.4010 1.3990 -0.0130 C.ar 1 UNK -0.0268 6 C5 1.1850 2.0870 0.0020 C.ar 1 UNK 0.0541 7 Br 4.0570 -0.9110 -0.0420 Br 1 UNK -0.0464 8 Br1 -1.6230 -0.9710 0.0120 Br 1 UNK -0.0464 9 O 1.2280 -2.0420 -0.0210 O.3 1 UNK -0.5045 10 C6 1.1700 3.5190 0.0090 C.1 1 UNK 0.0992 11 N 1.1580 4.6550 0.0150 N.1 1 UNK -0.1909 12 H -0.9172 1.8785 0.0219 H 1 UNK 0.0643 13 H1 3.2904 1.9225 -0.0181 H 1 UNK 0.0643 14 H2 0.4214 -2.5189 -0.0163 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 3 9 1 7 4 5 ar 8 4 7 1 9 5 6 ar 10 6 10 1 11 10 11 3 12 1 12 1 13 5 13 1 14 9 14 1 @MOLECULE FDBF05800 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0480 -0.5630 2.3450 C.3 1 UNK -0.0652 2 C1 0.3770 -1.8810 1.6400 C.3 1 UNK -0.0538 3 C2 0.5330 -1.6310 0.1390 C.3 1 UNK -0.0300 4 C3 0.8610 -2.9480 -0.5660 C.3 1 UNK 0.0442 5 O 1.0080 -2.7150 -1.9680 O.3 1 UNK -0.3950 6 H -0.0612 -0.7377 3.3950 H 1 UNK 0.0230 7 H1 -0.8652 -0.1668 1.9525 H 1 UNK 0.0230 8 H2 0.8403 0.1370 2.1804 H 1 UNK 0.0230 9 H3 1.2902 -2.2772 2.0324 H 1 UNK 0.0263 10 H4 -0.4153 -2.5811 1.8046 H 1 UNK 0.0263 11 H5 -0.3800 -1.2343 -0.2533 H 1 UNK 0.0287 12 H6 1.3257 -0.9314 -0.0255 H 1 UNK 0.0287 13 H7 1.7736 -3.3451 -0.1730 H 1 UNK 0.0557 14 H8 0.0676 -3.6470 -0.4023 H 1 UNK 0.0557 15 H9 1.7272 -2.0814 -2.1168 H 1 UNK 0.2094 @BOND 1 5 4 1 2 4 3 1 3 3 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 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 5 15 1 @MOLECULE FDBF05801 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0080 -2.7150 -1.9680 O.3 1 UNK -0.3766 2 C 1.4060 -3.8690 -2.7110 C.3 1 UNK 0.1169 3 N 0.2250 -4.6750 -3.0310 N.am 1 UNK -0.2504 4 C1 -0.2670 -4.6810 -4.2860 C.2 1 UNK 0.2085 5 O1 -1.2450 -5.3480 -4.5510 O.2 1 UNK -0.2789 6 C2 -0.3920 -5.4390 -2.0340 C.ar 1 UNK 0.0382 7 C3 0.0560 -6.7250 -1.7660 C.ar 1 UNK -0.0402 8 C4 -0.5510 -7.4740 -0.7770 C.ar 1 UNK -0.0600 9 C5 -1.6120 -6.9490 -0.0630 C.ar 1 UNK -0.0616 10 C6 -2.0640 -5.6700 -0.3320 C.ar 1 UNK -0.0600 11 C7 -1.4580 -4.9140 -1.3150 C.ar 1 UNK -0.0402 12 H 1.7898 -2.1814 -1.7561 H 1 UNK 0.2115 13 H1 1.8846 -3.5620 -3.6174 H 1 UNK 0.0773 14 H2 2.0878 -4.4514 -2.1272 H 1 UNK 0.0773 15 H3 0.1884 -4.1181 -5.0214 H 1 UNK 0.1257 16 H4 0.8418 -7.1211 -2.3051 H 1 UNK 0.0636 17 H5 -0.2121 -8.4267 -0.5708 H 1 UNK 0.0618 18 H6 -2.0675 -7.5124 0.6719 H 1 UNK 0.0618 19 H7 -2.8557 -5.2802 0.2031 H 1 UNK 0.0618 20 H8 -1.7965 -3.9599 -1.5155 H 1 UNK 0.0636 @BOND 1 5 4 2 2 4 3 am 3 3 2 1 4 3 6 1 5 2 1 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 11 10 ar 10 8 9 ar 11 10 9 ar 12 1 12 1 13 2 13 1 14 2 14 1 15 4 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF05802 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0480 -0.5630 2.3450 C.3 1 UNK -0.0652 2 C1 0.3770 -1.8810 1.6400 C.3 1 UNK -0.0538 3 C2 0.5330 -1.6310 0.1390 C.3 1 UNK -0.0297 4 C3 0.8610 -2.9480 -0.5660 C.3 1 UNK 0.0473 5 O 1.0080 -2.7150 -1.9680 O.3 1 UNK -0.3830 6 C4 1.4060 -3.8690 -2.7110 C.3 1 UNK 0.0364 7 H -0.0612 -0.7377 3.3950 H 1 UNK 0.0230 8 H1 -0.8652 -0.1668 1.9525 H 1 UNK 0.0230 9 H2 0.8403 0.1370 2.1804 H 1 UNK 0.0230 10 H3 1.2902 -2.2772 2.0324 H 1 UNK 0.0263 11 H4 -0.4153 -2.5811 1.8046 H 1 UNK 0.0263 12 H5 -0.3800 -1.2343 -0.2533 H 1 UNK 0.0287 13 H6 1.3257 -0.9314 -0.0255 H 1 UNK 0.0287 14 H7 1.7736 -3.3451 -0.1730 H 1 UNK 0.0560 15 H8 0.0676 -3.6470 -0.4023 H 1 UNK 0.0560 16 H9 1.4937 -3.6138 -3.7464 H 1 UNK 0.0523 17 H10 0.6721 -4.6389 -2.5944 H 1 UNK 0.0523 18 H11 2.3502 -4.2184 -2.3485 H 1 UNK 0.0523 @BOND 1 6 5 1 2 5 4 1 3 4 3 1 4 3 2 1 5 2 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 3 13 1 13 4 14 1 14 4 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF05803 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4480 -3.5870 3.8790 C.2 1 UNK -0.0995 2 C1 1.0510 -4.6820 3.2800 C.2 1 UNK -0.0541 3 C2 -0.3860 -4.8270 2.8480 C.3 1 UNK 0.1102 4 O -0.4330 -5.3650 1.5000 O.3 1 UNK -0.4627 5 C3 -1.6490 -5.5560 0.9630 C.2 1 UNK 0.2945 6 O1 -2.6400 -5.2820 1.5980 O.2 1 UNK -0.2546 7 H 2.4318 -3.4882 4.1746 H 1 UNK 0.0533 8 H1 0.7770 -2.8230 4.0554 H 1 UNK 0.0533 9 H2 1.7222 -5.4458 3.1037 H 1 UNK 0.0600 10 H3 -0.8940 -5.4914 3.5154 H 1 UNK 0.0742 11 H4 -0.8631 -3.8695 2.8673 H 1 UNK 0.0742 12 H5 -1.7372 -5.9368 0.0079 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 1 7 1 7 1 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 5 12 1 @MOLECULE FDBF05804 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7770 -6.1110 -0.4320 C.3 1 UNK 0.0978 2 C1 -1.0790 -5.1740 -1.4200 C.3 1 UNK -0.0280 3 C2 -1.1250 -7.4940 -0.4920 C.3 1 UNK -0.0280 4 O -3.1820 -6.2230 -0.7810 O.3 1 UNK -0.4584 5 C3 -3.4720 -6.7070 -2.0040 C.2 1 UNK 0.3408 6 O1 -2.5750 -7.0260 -2.7590 O.2 1 UNK -0.2449 7 C4 -4.8790 -6.8480 -2.4280 C.ar 1 UNK 0.0773 8 C5 -5.1830 -7.3500 -3.6960 C.ar 1 UNK 0.0549 9 C6 -6.5020 -7.4860 -4.0870 C.ar 1 UNK -0.0426 10 C7 -7.5220 -7.1170 -3.2310 C.ar 1 UNK -0.0603 11 C8 -7.2290 -6.6120 -1.9690 C.ar 1 UNK -0.0609 12 C9 -5.9120 -6.4770 -1.5650 C.ar 1 UNK -0.0463 13 Cl -3.9050 -7.8140 -4.7760 Cl 1 UNK -0.0827 14 H -1.6856 -5.7165 0.5584 H 1 UNK 0.0728 15 H1 -1.1701 -5.5682 -2.4106 H 1 UNK 0.0265 16 H2 -0.0437 -5.0916 -1.1628 H 1 UNK 0.0265 17 H3 -1.5351 -4.2070 -1.3776 H 1 UNK 0.0265 18 H4 -1.2163 -7.8887 -1.4824 H 1 UNK 0.0265 19 H5 -1.6132 -8.1488 0.1993 H 1 UNK 0.0265 20 H6 -0.0896 -7.4117 -0.2349 H 1 UNK 0.0265 21 H7 -6.7255 -7.8642 -5.0208 H 1 UNK 0.0632 22 H8 -8.5049 -7.2166 -3.5294 H 1 UNK 0.0618 23 H9 -7.9941 -6.3376 -1.3331 H 1 UNK 0.0618 24 H10 -5.6941 -6.1030 -0.6281 H 1 UNK 0.0626 @BOND 1 13 8 1 2 9 8 ar 3 9 10 ar 4 8 7 ar 5 10 11 ar 6 6 5 2 7 7 5 1 8 7 12 ar 9 5 4 1 10 11 12 ar 11 2 1 1 12 4 1 1 13 3 1 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 9 21 1 22 10 22 1 23 11 23 1 24 12 24 1 @MOLECULE FDBF05806 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.7770 -6.1110 -0.4320 C.3 1 UNK 0.0972 2 C1 -1.0790 -5.1740 -1.4200 C.3 1 UNK -0.0280 3 C2 -1.1250 -7.4940 -0.4920 C.3 1 UNK -0.0280 4 O -3.1820 -6.2230 -0.7810 O.3 1 UNK -0.4641 5 C3 -3.4720 -6.7070 -2.0040 C.2 1 UNK 0.2945 6 O1 -2.5750 -7.0260 -2.7590 O.2 1 UNK -0.2546 7 H -1.6856 -5.7165 0.5584 H 1 UNK 0.0728 8 H1 -1.1701 -5.5682 -2.4106 H 1 UNK 0.0265 9 H2 -0.0437 -5.0916 -1.1628 H 1 UNK 0.0265 10 H3 -1.5351 -4.2070 -1.3776 H 1 UNK 0.0265 11 H4 -1.2163 -7.8887 -1.4824 H 1 UNK 0.0265 12 H5 -1.6132 -8.1488 0.1993 H 1 UNK 0.0265 13 H6 -0.0896 -7.4117 -0.2349 H 1 UNK 0.0265 14 H7 -4.4557 -6.8069 -2.2997 H 1 UNK 0.1512 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 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 @MOLECULE FDBF05807 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.1060 -0.2250 1.4180 N.4 1 UNK 0.2205 2 C -1.7400 0.1010 4.3280 C.3 1 UNK -0.0602 3 C1 -0.7000 0.5100 3.2830 C.3 1 UNK -0.0129 4 C2 -1.4100 0.9320 1.9950 C.3 1 UNK -0.0275 5 C3 -0.3800 1.4590 0.9940 C.3 1 UNK -0.0217 6 H -2.5793 0.0564 0.5594 H 1 UNK 0.1997 7 H1 -2.7928 -0.5762 2.0854 H 1 UNK 0.1997 8 H2 -1.4294 -0.9590 1.2084 H 1 UNK 0.1997 9 H3 -1.2436 -0.1941 5.2288 H 1 UNK 0.0232 10 H4 -2.3179 -0.7183 3.9544 H 1 UNK 0.0232 11 H5 -2.3858 0.9294 4.5317 H 1 UNK 0.0232 12 H6 -0.1221 1.3293 3.6566 H 1 UNK 0.0317 13 H7 -0.0541 -0.3184 3.0793 H 1 UNK 0.0317 14 H8 -2.1199 1.7018 2.2149 H 1 UNK 0.0847 15 H9 0.3299 0.6892 0.7741 H 1 UNK 0.0284 16 H10 0.1270 2.3022 1.4145 H 1 UNK 0.0284 17 H11 -0.8766 1.7542 0.0933 H 1 UNK 0.0284 @BOND 1 5 4 1 2 1 4 1 3 4 3 1 4 3 2 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 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF05808 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.1060 -0.2250 1.4180 N.3 1 UNK -0.2898 2 P -3.7340 0.1150 1.1630 P.3 1 UNK 0.0052 3 S -3.8910 1.6160 0.0690 S.3 1 UNK -0.1377 4 C -1.4100 0.9320 1.9950 C.3 1 UNK -0.0027 5 C1 -0.3800 1.4590 0.9940 C.3 1 UNK -0.0523 6 H -1.6719 -0.4647 0.5267 H 1 UNK 0.1271 7 H1 -4.3393 -0.9645 0.5526 H 1 UNK 0.0850 8 H2 -3.2944 2.6798 0.6706 H 1 UNK 0.1076 9 H3 -2.1198 1.7019 2.2150 H 1 UNK 0.0425 10 H4 -0.9134 0.6367 2.8956 H 1 UNK 0.0425 11 H5 -0.8766 1.7543 0.0934 H 1 UNK 0.0242 12 H6 0.3298 0.6892 0.7739 H 1 UNK 0.0242 13 H7 0.1272 2.3021 1.4146 H 1 UNK 0.0242 @BOND 1 3 2 1 2 5 4 1 3 2 1 1 4 1 4 1 5 1 6 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 5 13 1 @MOLECULE FDBF05809 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.1060 -0.2250 1.4180 N.3 1 UNK -0.2867 2 P -3.7340 0.1150 1.1630 P.3 1 UNK 0.0054 3 S -3.8910 1.6160 0.0690 S.3 1 UNK -0.1377 4 C -1.7400 0.1010 4.3280 C.3 1 UNK -0.0639 5 C1 -0.7000 0.5100 3.2830 C.3 1 UNK -0.0404 6 C2 -1.4100 0.9320 1.9950 C.3 1 UNK 0.0086 7 C3 -0.3800 1.4590 0.9940 C.3 1 UNK -0.0494 8 H -1.6719 -0.4647 0.5267 H 1 UNK 0.1274 9 H1 -4.3393 -0.9645 0.5526 H 1 UNK 0.0850 10 H2 -3.2944 2.6798 0.6706 H 1 UNK 0.1076 11 H3 -1.2436 -0.1941 5.2288 H 1 UNK 0.0230 12 H4 -2.3179 -0.7183 3.9544 H 1 UNK 0.0230 13 H5 -2.3858 0.9294 4.5317 H 1 UNK 0.0230 14 H6 -0.1221 1.3293 3.6566 H 1 UNK 0.0278 15 H7 -0.0541 -0.3184 3.0793 H 1 UNK 0.0278 16 H8 -2.1199 1.7018 2.2149 H 1 UNK 0.0460 17 H9 0.3299 0.6892 0.7741 H 1 UNK 0.0245 18 H10 0.1270 2.3022 1.4145 H 1 UNK 0.0245 19 H11 -0.8766 1.7542 0.0933 H 1 UNK 0.0245 @BOND 1 3 2 1 2 7 6 1 3 2 1 1 4 1 6 1 5 6 5 1 6 5 4 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 16 7 17 1 17 7 18 1 18 7 19 1 @MOLECULE FDBF05810 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7470 0.7960 2.4690 C.ar 1 UNK -0.0312 2 C1 -6.0900 2.1250 2.6680 C.ar 1 UNK 0.1262 3 C2 -7.4090 2.5210 2.5540 C.ar 1 UNK -0.0312 4 C3 -8.3870 1.5930 2.2510 C.ar 1 UNK -0.0567 5 C4 -8.0480 0.2660 2.0570 C.ar 1 UNK -0.0503 6 C5 -6.7310 -0.1340 2.1640 C.ar 1 UNK -0.0567 7 C6 -9.1170 -0.7440 1.7270 C.3 1 UNK -0.0397 8 N -5.0430 3.1190 2.9920 N.pl3 1 UNK 0.0564 9 O -5.3440 4.2880 3.1580 O.2 1 UNK -0.1261 10 O1 -3.8810 2.7690 3.0930 O.2 1 UNK -0.1261 11 H -4.7618 0.4991 2.5476 H 1 UNK 0.0640 12 H1 -7.6639 3.5110 2.6953 H 1 UNK 0.0640 13 H2 -9.3718 1.8904 2.1693 H 1 UNK 0.0621 14 H3 -6.4784 -1.1238 2.0173 H 1 UNK 0.0621 15 H4 -10.0683 -0.2560 1.6860 H 1 UNK 0.0278 16 H5 -9.1371 -1.5017 2.4822 H 1 UNK 0.0278 17 H6 -8.9044 -1.1913 0.7785 H 1 UNK 0.0278 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 7 1 9 8 9 2 10 8 10 2 11 1 11 1 12 3 12 1 13 4 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF05811 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8520 -0.8320 -4.2430 C.3 1 UNK -0.0468 2 C1 7.5800 -0.0700 -6.3330 C.3 1 UNK -0.0468 3 C2 6.5460 -1.1420 -6.5630 C.2 1 UNK -0.0913 4 C3 5.7320 -1.4850 -5.5960 C.2 1 UNK -0.0913 5 H 5.1101 -1.2348 -3.5855 H 1 UNK 0.0272 6 H1 5.7057 0.2233 -4.3421 H 1 UNK 0.0272 7 H2 6.8254 -1.0209 -3.8409 H 1 UNK 0.0272 8 H3 8.1491 0.0744 -7.2275 H 1 UNK 0.0272 9 H4 8.2327 -0.3684 -5.5394 H 1 UNK 0.0272 10 H5 7.0924 0.8451 -6.0688 H 1 UNK 0.0272 11 H6 6.4793 -1.6058 -7.4825 H 1 UNK 0.0566 12 H7 5.0085 -2.2023 -5.7605 H 1 UNK 0.0566 @BOND 1 3 2 1 2 3 4 2 3 4 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 @MOLECULE FDBF05812 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8520 -0.8320 -4.2430 C.3 1 UNK 0.0624 2 C1 7.5800 -0.0700 -6.3330 C.3 1 UNK -0.0467 3 C2 6.5460 -1.1420 -6.5630 C.2 1 UNK -0.0889 4 C3 5.7320 -1.4850 -5.5960 C.2 1 UNK -0.0631 5 O 4.5500 -0.4870 -3.7640 O.3 1 UNK -0.3910 6 H 6.4479 0.0529 -4.3255 H 1 UNK 0.0601 7 H1 6.3157 -1.5113 -3.5586 H 1 UNK 0.0601 8 H2 8.1491 0.0744 -7.2275 H 1 UNK 0.0272 9 H3 8.2327 -0.3684 -5.5394 H 1 UNK 0.0272 10 H4 7.0924 0.8451 -6.0688 H 1 UNK 0.0272 11 H5 6.4793 -1.6058 -7.4825 H 1 UNK 0.0567 12 H6 5.0085 -2.2023 -5.7605 H 1 UNK 0.0591 13 H7 4.1299 0.1288 -4.3846 H 1 UNK 0.2098 @BOND 1 3 2 1 2 3 4 2 3 4 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 5 13 1 @MOLECULE FDBF05813 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.8520 -0.8320 -4.2430 C.3 1 UNK 0.0655 2 C1 7.5800 -0.0700 -6.3330 C.3 1 UNK -0.0467 3 C2 6.5460 -1.1420 -6.5630 C.2 1 UNK -0.0889 4 C3 5.7320 -1.4850 -5.5960 C.2 1 UNK -0.0629 5 C4 4.5380 0.0180 -2.4270 C.3 1 UNK 0.0368 6 O 4.5500 -0.4870 -3.7640 O.3 1 UNK -0.3790 7 H 6.4479 0.0529 -4.3255 H 1 UNK 0.0604 8 H1 6.3157 -1.5113 -3.5586 H 1 UNK 0.0604 9 H2 8.1491 0.0744 -7.2275 H 1 UNK 0.0272 10 H3 8.2327 -0.3684 -5.5394 H 1 UNK 0.0272 11 H4 7.0924 0.8451 -6.0688 H 1 UNK 0.0272 12 H5 6.4793 -1.6058 -7.4825 H 1 UNK 0.0567 13 H6 5.0085 -2.2023 -5.7605 H 1 UNK 0.0591 14 H7 3.5332 0.2519 -2.1431 H 1 UNK 0.0524 15 H8 5.1386 0.9020 -2.3742 H 1 UNK 0.0524 16 H9 4.9332 -0.7219 -1.7627 H 1 UNK 0.0524 @BOND 1 3 2 1 2 3 4 2 3 4 1 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 2 11 1 11 3 12 1 12 4 13 1 13 5 14 1 14 5 15 1 15 5 16 1 @MOLECULE FDBF05814 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7070 -0.4900 -1.2380 C.ar 1 UNK 0.1073 2 S 0.0130 -1.5110 -2.4980 S.2 1 UNK -0.0582 3 C1 1.5050 -1.4580 -3.3370 C.ar 1 UNK 0.0887 4 N 2.3430 -0.7390 -2.6510 N.ar 1 UNK -0.1497 5 N1 1.9340 -0.2380 -1.5670 N.ar 1 UNK -0.1460 6 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0541 7 C3 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0127 8 C4 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0541 9 C5 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0541 10 H 1.7055 -1.9202 -4.2377 H 1 UNK 0.0926 11 H1 -0.5364 1.8801 -0.8570 H 1 UNK 0.0239 12 H2 0.9848 1.8965 0.0025 H 1 UNK 0.0239 13 H3 -0.5200 1.8712 0.8902 H 1 UNK 0.0239 14 H4 1.7458 -0.1405 1.2347 H 1 UNK 0.0239 15 H5 0.7567 -1.5809 1.2360 H 1 UNK 0.0239 16 H6 0.2409 -0.1661 2.1223 H 1 UNK 0.0239 17 H7 -1.9507 -0.1797 -0.8538 H 1 UNK 0.0239 18 H8 -1.9339 -0.1891 0.8934 H 1 UNK 0.0239 19 H9 -1.4181 -1.6039 0.0071 H 1 UNK 0.0239 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 1 ar 5 5 1 ar 6 1 7 1 7 7 6 1 8 7 9 1 9 7 8 1 10 3 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 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF05815 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7070 -0.4900 -1.2380 C.ar 1 UNK 0.0884 2 S 0.0130 -1.5110 -2.4980 S.2 1 UNK -0.0621 3 C1 1.5050 -1.4580 -3.3370 C.ar 1 UNK 0.0884 4 N 2.3430 -0.7390 -2.6510 N.ar 1 UNK -0.1500 5 N1 1.9340 -0.2380 -1.5670 N.ar 1 UNK -0.1500 6 H 0.2225 -0.1539 -0.3911 H 1 UNK 0.0926 7 H1 1.7055 -1.9202 -4.2377 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 1 6 1 7 3 7 1 @MOLECULE FDBF05816 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.7770 -2.0860 -4.5480 N.am 1 UNK -0.2726 2 C 0.9100 -2.8270 -5.2500 C.2 1 UNK 0.3040 3 N1 1.4150 -3.3200 -6.3880 N.am 1 UNK -0.2846 4 C1 2.8160 -2.8930 -6.5210 C.3 1 UNK 0.0586 5 C2 3.0640 -2.0460 -5.2570 C.3 1 UNK 0.1384 6 O -0.2340 -3.0260 -4.8900 O.2 1 UNK -0.2526 7 O1 3.4010 -0.7030 -5.6120 O.3 1 UNK -0.3728 8 C3 0.6880 -4.1560 -7.3460 C.3 1 UNK 0.0048 9 H 1.5831 -1.6389 -3.6926 H 1 UNK 0.1528 10 H1 2.9535 -2.3069 -7.4056 H 1 UNK 0.0507 11 H2 3.4933 -3.7169 -6.6064 H 1 UNK 0.0507 12 H3 3.8749 -2.4136 -4.6636 H 1 UNK 0.0822 13 H4 2.6915 -0.3242 -6.1542 H 1 UNK 0.2118 14 H5 -0.3122 -4.3096 -6.9982 H 1 UNK 0.0429 15 H6 1.1814 -5.1006 -7.4414 H 1 UNK 0.0429 16 H7 0.6636 -3.6685 -8.2982 H 1 UNK 0.0429 @BOND 1 1 2 am 2 1 5 1 3 2 3 am 4 2 6 2 5 3 4 1 6 3 8 1 7 4 5 1 8 5 7 1 9 1 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF05817 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0652 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0544 3 C2 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0343 4 C3 -1.4130 -2.0630 0.0040 C.3 1 UNK 0.0578 5 S -3.1140 -2.6910 0.0170 S.3 1 UNK -0.1026 6 O -3.7400 -2.4110 1.2620 O.3 1 UNK -0.2808 7 O1 -3.7640 -2.3970 -1.2120 O.3 1 UNK -0.2808 8 H 0.9848 1.8965 0.0023 H 1 UNK 0.0230 9 H1 -0.5199 1.8712 0.8902 H 1 UNK 0.0230 10 H2 -0.5366 1.8801 -0.8570 H 1 UNK 0.0230 11 H3 0.5196 -0.3581 0.8690 H 1 UNK 0.0263 12 H4 0.5028 -0.3491 -0.8783 H 1 UNK 0.0263 13 H5 -1.9507 -0.1792 -0.8536 H 1 UNK 0.0281 14 H6 -1.9332 -0.1895 0.8939 H 1 UNK 0.0281 15 H7 -0.8953 -2.4179 0.8706 H 1 UNK 0.0495 16 H8 -0.9127 -2.4076 -0.8769 H 1 UNK 0.0495 17 H9 -4.6476 -2.7532 1.2517 H 1 UNK 0.2417 18 H10 -3.1904 -2.6541 -1.9507 H 1 UNK 0.2417 @BOND 1 7 5 1 2 2 1 1 3 2 3 1 4 4 3 1 5 4 5 1 6 5 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 4 15 1 15 4 16 1 16 6 17 1 17 7 18 1 @MOLECULE FDBF05818 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.5580 -8.1970 -0.7750 N.am 1 UNK -0.3025 2 C -2.5310 -8.5260 -2.2030 C.3 1 UNK 0.0015 3 C1 -2.4530 -9.1980 0.1630 C.2 1 UNK 0.2992 4 N1 -2.3290 -10.4360 -0.2170 N.am 1 UNK -0.3025 5 O -2.4790 -8.8950 1.4800 O.2 1 UNK -0.2529 6 C2 -2.2170 -11.5010 0.7820 C.3 1 UNK 0.0015 7 H -2.6512 -7.2602 -0.4871 H 1 UNK 0.1499 8 H1 -2.4248 -9.5839 -2.3233 H 1 UNK 0.0426 9 H2 -1.7050 -8.0295 -2.6678 H 1 UNK 0.0426 10 H3 -3.4435 -8.2048 -2.6603 H 1 UNK 0.0426 11 H4 -2.3105 -10.6570 -1.1762 H 1 UNK 0.1499 12 H5 -2.2562 -11.0754 1.7629 H 1 UNK 0.0426 13 H6 -1.2873 -12.0147 0.6530 H 1 UNK 0.0426 14 H7 -3.0257 -12.1910 0.6600 H 1 UNK 0.0426 @BOND 1 1 2 1 2 1 3 am 3 3 4 am 4 3 5 2 5 4 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 2 10 1 10 4 11 1 11 6 12 1 12 6 13 1 13 6 14 1 @MOLECULE FDBF05819 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.5090 -0.3830 3.7440 C.3 1 UNK -0.0649 2 C1 -7.9220 -0.5240 2.3390 C.3 1 UNK -0.0495 3 C2 -6.6520 -1.3740 2.4000 C.3 1 UNK 0.0025 4 C3 -6.0730 -1.5130 1.0160 C.2 1 UNK 0.1203 5 O -6.6710 -1.0650 0.0610 O.2 1 UNK -0.3010 6 H -9.3975 0.2117 3.7013 H 1 UNK 0.0230 7 H1 -7.7935 0.0902 4.3836 H 1 UNK 0.0230 8 H2 -8.7467 -1.3522 4.1302 H 1 UNK 0.0230 9 H3 -8.6375 -0.9972 1.6994 H 1 UNK 0.0267 10 H4 -7.6843 0.4452 1.9529 H 1 UNK 0.0267 11 H5 -5.9367 -0.9009 3.0399 H 1 UNK 0.0339 12 H6 -6.8900 -2.3432 2.7858 H 1 UNK 0.0339 13 H7 -5.1676 -1.9894 0.8808 H 1 UNK 0.1026 @BOND 1 5 4 2 2 4 3 1 3 2 3 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 10 3 11 1 11 3 12 1 12 4 13 1 @MOLECULE FDBF05820 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2410 1.0990 -0.0700 C.3 1 UNK 0.0061 2 C1 1.1920 1.5930 0.1370 C.3 1 UNK -0.0544 3 C2 -0.2190 -1.5120 -0.5040 C.1 1 UNK -0.1192 4 C3 -0.2290 -0.3530 -0.3110 C.1 1 UNK -0.1058 5 H -0.8211 1.3108 0.8038 H 1 UNK 0.0395 6 H1 -0.6719 1.5971 -0.9133 H 1 UNK 0.0395 7 H2 1.6227 1.0948 0.9803 H 1 UNK 0.0239 8 H3 1.1836 2.6485 0.3124 H 1 UNK 0.0239 9 H4 1.7720 1.3812 -0.7369 H 1 UNK 0.0239 10 H5 -0.2105 -2.4925 -0.6673 H 1 UNK 0.1228 @BOND 1 3 4 3 2 4 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 3 10 1 @MOLECULE FDBF05821 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2410 1.0990 -0.0700 C.3 1 UNK 0.0130 2 C1 1.1920 1.5930 0.1370 C.3 1 UNK -0.0493 3 N -0.8310 1.7810 -1.2240 N.am 1 UNK -0.2891 4 C2 -1.9400 2.5310 -1.0690 C.2 1 UNK 0.2994 5 O -2.4500 2.6420 0.0290 O.2 1 UNK -0.2529 6 N1 -2.4830 3.1590 -2.1300 N.am 1 UNK -0.3132 7 C3 -0.2160 1.6480 -2.5470 C.3 1 UNK 0.0046 8 H -0.2325 0.0435 -0.2456 H 1 UNK 0.0462 9 H1 -0.8208 1.3107 0.8040 H 1 UNK 0.0462 10 H2 1.7720 1.3814 -0.7369 H 1 UNK 0.0245 11 H3 1.6227 1.0947 0.9802 H 1 UNK 0.0245 12 H4 1.1836 2.6485 0.3125 H 1 UNK 0.0245 13 H5 -2.0703 3.0694 -3.0193 H 1 UNK 0.1465 14 H6 -3.2925 3.7076 -2.0160 H 1 UNK 0.1465 15 H7 -0.7802 2.2110 -3.2608 H 1 UNK 0.0429 16 H8 -0.2058 0.6171 -2.8336 H 1 UNK 0.0429 17 H9 0.7872 2.0187 -2.5129 H 1 UNK 0.0429 @BOND 1 7 3 1 2 6 4 am 3 3 4 am 4 3 1 1 5 4 5 2 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 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF05822 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.6880 3.8580 -1.9890 C.ar 1 UNK 0.0348 2 C1 -3.9620 4.5400 -0.8110 C.ar 1 UNK -0.0391 3 C2 -5.1480 5.2350 -0.6770 C.ar 1 UNK -0.0416 4 C3 -6.0690 5.2410 -1.7100 C.ar 1 UNK 0.0411 5 C4 -5.8000 4.5570 -2.8830 C.ar 1 UNK -0.0416 6 C5 -4.6130 3.8660 -3.0250 C.ar 1 UNK -0.0391 7 Cl -7.5620 6.1080 -1.5360 Cl 1 UNK -0.0835 8 N -0.8310 1.7810 -1.2240 N.am 1 UNK -0.3022 9 C6 -1.9400 2.5310 -1.0690 C.2 1 UNK 0.3036 10 O -2.4500 2.6420 0.0290 O.2 1 UNK -0.2525 11 N1 -2.4830 3.1590 -2.1300 N.am 1 UNK -0.2695 12 C7 -0.2160 1.6480 -2.5470 C.3 1 UNK 0.0015 13 H -3.2802 4.5276 -0.0364 H 1 UNK 0.0636 14 H1 -5.3477 5.7505 0.1945 H 1 UNK 0.0633 15 H2 -6.4876 4.5635 -3.6525 H 1 UNK 0.0633 16 H3 -4.4134 3.3562 -3.8998 H 1 UNK 0.0636 17 H4 -0.4343 1.3226 -0.4483 H 1 UNK 0.1499 18 H5 -2.0324 3.1264 -3.0047 H 1 UNK 0.1564 19 H6 -0.7803 2.2109 -3.2609 H 1 UNK 0.0426 20 H7 -0.2056 0.6171 -2.8335 H 1 UNK 0.0426 21 H8 0.7871 2.0188 -2.5129 H 1 UNK 0.0426 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 12 8 1 5 11 1 1 6 11 9 am 7 1 2 ar 8 4 7 1 9 4 3 ar 10 8 9 am 11 9 10 2 12 2 3 ar 13 2 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 8 17 1 18 11 18 1 19 12 19 1 20 12 20 1 21 12 21 1 @MOLECULE FDBF05823 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2410 1.0990 -0.0700 C.3 1 UNK 0.0856 2 C1 1.1920 1.5930 0.1370 C.3 1 UNK -0.0350 3 C2 -0.2190 -1.5120 -0.5040 C.1 1 UNK -0.1173 4 C3 -0.2290 -0.3530 -0.3110 C.1 1 UNK -0.0832 5 N -0.8310 1.7810 -1.2240 N.am 1 UNK -0.2754 6 C4 -1.9400 2.5310 -1.0690 C.2 1 UNK 0.3003 7 O -2.4500 2.6420 0.0290 O.2 1 UNK -0.2528 8 N1 -2.4830 3.1590 -2.1300 N.am 1 UNK -0.3132 9 C5 -0.2160 1.6480 -2.5470 C.3 1 UNK 0.0058 10 H -0.8211 1.3108 0.8038 H 1 UNK 0.0635 11 H1 1.7720 1.3811 -0.7368 H 1 UNK 0.0257 12 H2 1.6227 1.0949 0.9804 H 1 UNK 0.0257 13 H3 1.1836 2.6485 0.3122 H 1 UNK 0.0257 14 H4 -0.2105 -2.4925 -0.6673 H 1 UNK 0.1229 15 H5 -2.0703 3.0694 -3.0193 H 1 UNK 0.1465 16 H6 -3.2925 3.7076 -2.0160 H 1 UNK 0.1465 17 H7 -0.7802 2.2110 -3.2608 H 1 UNK 0.0429 18 H8 -0.2058 0.6171 -2.8336 H 1 UNK 0.0429 19 H9 0.7872 2.0187 -2.5129 H 1 UNK 0.0429 @BOND 1 9 5 1 2 8 6 am 3 5 6 am 4 5 1 1 5 6 7 2 6 3 4 3 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 8 15 1 15 8 16 1 16 9 17 1 17 9 18 1 18 9 19 1 @MOLECULE FDBF05824 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2410 1.0990 -0.0700 C.3 1 UNK 0.0130 2 C1 1.1920 1.5930 0.1370 C.3 1 UNK -0.0493 3 C2 -3.6880 3.8580 -1.9890 C.ar 1 UNK 0.0349 4 C3 -3.9620 4.5400 -0.8110 C.ar 1 UNK -0.0391 5 C4 -5.1480 5.2350 -0.6770 C.ar 1 UNK -0.0416 6 C5 -6.0690 5.2410 -1.7100 C.ar 1 UNK 0.0411 7 C6 -5.8000 4.5570 -2.8830 C.ar 1 UNK -0.0416 8 C7 -4.6130 3.8660 -3.0250 C.ar 1 UNK -0.0391 9 Cl -7.5620 6.1080 -1.5360 Cl 1 UNK -0.0835 10 N -0.8310 1.7810 -1.2240 N.am 1 UNK -0.2887 11 C8 -1.9400 2.5310 -1.0690 C.2 1 UNK 0.3062 12 O -2.4500 2.6420 0.0290 O.2 1 UNK -0.2523 13 N1 -2.4830 3.1590 -2.1300 N.am 1 UNK -0.2693 14 C9 -0.2160 1.6480 -2.5470 C.3 1 UNK 0.0046 15 H -0.2325 0.0435 -0.2456 H 1 UNK 0.0462 16 H1 -0.8208 1.3107 0.8040 H 1 UNK 0.0462 17 H2 1.7720 1.3814 -0.7369 H 1 UNK 0.0245 18 H3 1.6227 1.0947 0.9802 H 1 UNK 0.0245 19 H4 1.1836 2.6485 0.3125 H 1 UNK 0.0245 20 H5 -3.2802 4.5276 -0.0364 H 1 UNK 0.0636 21 H6 -5.3477 5.7505 0.1945 H 1 UNK 0.0633 22 H7 -6.4876 4.5635 -3.6525 H 1 UNK 0.0633 23 H8 -4.4134 3.3562 -3.8998 H 1 UNK 0.0636 24 H9 -2.0324 3.1264 -3.0047 H 1 UNK 0.1564 25 H10 -0.7802 2.2110 -3.2608 H 1 UNK 0.0429 26 H11 -0.2058 0.6171 -2.8336 H 1 UNK 0.0429 27 H12 0.7872 2.0187 -2.5129 H 1 UNK 0.0429 @BOND 1 8 7 ar 2 8 3 ar 3 7 6 ar 4 14 10 1 5 13 3 1 6 13 11 am 7 3 4 ar 8 6 9 1 9 6 5 ar 10 10 11 am 11 10 1 1 12 11 12 2 13 4 5 ar 14 1 2 1 15 1 15 1 16 1 16 1 17 2 17 1 18 2 18 1 19 2 19 1 20 4 20 1 21 5 21 1 22 7 22 1 23 8 23 1 24 13 24 1 25 14 25 1 26 14 26 1 27 14 27 1 @MOLECULE FDBF05825 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1510 -4.6770 -0.0030 C.3 1 UNK 0.0039 2 C1 -4.2840 -2.5600 -1.4130 C.3 1 UNK -0.0309 3 C2 -5.7610 -2.1630 -1.3990 C.3 1 UNK -0.0612 4 C3 -3.4670 -1.4630 -2.0990 C.3 1 UNK -0.0612 5 C4 -3.7900 -2.7400 0.0240 C.3 1 UNK 0.0174 6 S -1.6960 -0.6310 0.0150 S.3 1 UNK -0.0849 7 C5 -1.3830 -2.3640 0.0030 C.2 1 UNK 0.2712 8 O -0.2380 -2.7750 -0.0110 O.2 1 UNK -0.2630 9 N -2.4110 -3.2350 0.0080 N.am 1 UNK -0.2956 10 H -1.0950 -4.8489 -0.0140 H 1 UNK 0.0429 11 H1 -2.5924 -5.1124 -0.8751 H 1 UNK 0.0429 12 H2 -2.5758 -5.1227 0.8721 H 1 UNK 0.0429 13 H3 -4.1674 -3.4792 -1.9481 H 1 UNK 0.0311 14 H4 -5.8782 -1.2438 -0.8640 H 1 UNK 0.0233 15 H5 -6.3320 -2.9302 -0.9192 H 1 UNK 0.0233 16 H6 -6.1061 -2.0372 -2.4040 H 1 UNK 0.0233 17 H7 -3.5837 -0.5439 -1.5638 H 1 UNK 0.0233 18 H8 -3.8122 -1.3368 -3.1039 H 1 UNK 0.0233 19 H9 -2.4338 -1.7412 -2.1090 H 1 UNK 0.0233 20 H10 -4.4160 -3.4445 0.5307 H 1 UNK 0.0467 21 H11 -3.8256 -1.7999 0.5338 H 1 UNK 0.0467 22 H12 -0.5148 0.0431 0.0075 H 1 UNK 0.1115 @BOND 1 4 2 1 2 2 3 1 3 2 5 1 4 8 7 2 5 1 9 1 6 7 9 am 7 7 6 1 8 9 5 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 5 21 1 21 6 22 1 @MOLECULE FDBF05826 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5720 2.6650 0.6140 C.3 1 UNK -0.0493 2 C1 2.0410 1.3340 0.0780 C.3 1 UNK 0.0146 3 N 0.5910 1.4270 -0.1080 N.am 1 UNK -0.2543 4 C2 -0.2360 1.2510 0.9420 C.2 1 UNK 0.5124 5 O -1.4350 1.3790 0.7990 O.2 1 UNK -0.1955 6 N1 0.2690 0.9320 2.1510 N.am 1 UNK 0.0454 7 N2 1.6110 0.6570 2.4570 N.2 1 UNK 0.0186 8 C3 1.6620 0.4000 3.7370 C.2 1 UNK 0.1882 9 N3 0.4330 0.4880 4.2480 N.2 1 UNK -0.1741 10 C4 -0.4170 0.8070 3.3080 C.2 1 UNK 0.2983 11 H 3.6312 2.5976 0.7501 H 1 UNK 0.0245 12 H1 2.1051 2.8837 1.5516 H 1 UNK 0.0245 13 H2 2.3510 3.4446 -0.0848 H 1 UNK 0.0245 14 H3 2.5077 1.1153 -0.8597 H 1 UNK 0.0461 15 H4 2.2620 0.5542 0.7765 H 1 UNK 0.0461 16 H5 0.2204 1.6180 -0.9998 H 1 UNK 0.1549 17 H6 2.5159 0.1665 4.2674 H 1 UNK 0.1110 18 H7 -1.4333 0.9400 3.4284 H 1 UNK 0.1643 @BOND 1 3 2 1 2 3 4 am 3 2 1 1 4 5 4 2 5 4 6 am 6 6 7 1 7 6 10 1 8 7 8 2 9 10 9 2 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 3 16 1 17 8 17 1 18 10 18 1 @MOLECULE FDBF05827 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.1190 -0.0050 4.6410 S.3 1 UNK -0.0679 2 O 4.2100 0.5340 3.9070 O.3 1 UNK -0.2765 3 O1 2.8550 0.3260 5.9970 O.3 1 UNK -0.2765 4 C 3.2980 -1.7570 4.5830 C.ar 1 UNK 0.0864 5 C1 2.7600 -2.5410 5.5860 C.ar 1 UNK -0.0255 6 C2 2.8960 -3.9160 5.5380 C.ar 1 UNK -0.0541 7 C3 3.5800 -4.5060 4.4920 C.ar 1 UNK -0.0498 8 C4 4.1230 -3.7220 3.4910 C.ar 1 UNK -0.0541 9 C5 3.9820 -2.3480 3.5370 C.ar 1 UNK -0.0255 10 C6 4.5750 -1.4930 2.4460 C.3 1 UNK -0.0379 11 C7 3.7330 -6.0050 4.4420 C.3 1 UNK -0.0397 12 C8 2.0140 -1.8970 6.7270 C.3 1 UNK -0.0379 13 H 4.2022 0.1752 3.0058 H 1 UNK 0.2421 14 H1 2.7480 1.2865 6.0804 H 1 UNK 0.2421 15 H2 2.4870 -4.5015 6.2829 H 1 UNK 0.0623 16 H3 4.6334 -4.1627 2.7098 H 1 UNK 0.0623 17 H4 5.0626 -2.1186 1.7279 H 1 UNK 0.0278 18 H5 5.2864 -0.8158 2.8705 H 1 UNK 0.0278 19 H6 3.7968 -0.9377 1.9653 H 1 UNK 0.0278 20 H7 4.2866 -6.2781 3.5680 H 1 UNK 0.0278 21 H8 2.7658 -6.4613 4.4086 H 1 UNK 0.0278 22 H9 4.2553 -6.3395 5.3139 H 1 UNK 0.0278 23 H10 2.0110 -0.8349 6.5969 H 1 UNK 0.0278 24 H11 2.4950 -2.1417 7.6509 H 1 UNK 0.0278 25 H12 1.0066 -2.2573 6.7430 H 1 UNK 0.0278 @BOND 1 10 9 1 2 8 9 ar 3 8 7 ar 4 9 4 ar 5 2 1 1 6 11 7 1 7 7 6 ar 8 4 1 1 9 4 5 ar 10 1 3 1 11 6 5 ar 12 5 12 1 13 2 13 1 14 3 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 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF05828 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0150 1.2460 0.0090 C.1 1 UNK 0.1635 2 N 0.0020 -0.0040 0.0020 N.1 1 UNK -0.1745 3 N1 -0.0320 2.4960 0.0160 N.pl3 1 UNK -0.2969 4 H 0.3650 2.9895 0.7698 H 1 UNK 0.1540 5 H1 -0.4423 2.9869 -0.7322 H 1 UNK 0.1540 @BOND 1 1 2 3 2 1 3 1 3 3 4 1 4 3 5 1 @MOLECULE FDBF05829 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6050 -0.6060 -1.0540 C.ar 1 UNK 0.1485 2 C1 1.9730 -0.9070 -1.0060 C.ar 1 UNK 0.0587 3 C2 2.5820 -1.5330 -2.1000 C.ar 1 UNK 0.0534 4 C3 1.8360 -1.8390 -3.2190 C.ar 1 UNK -0.0411 5 C4 0.4860 -1.5340 -3.2640 C.ar 1 UNK -0.0384 6 C5 -0.1290 -0.9210 -2.1890 C.ar 1 UNK 0.0832 7 Cl -1.8230 -0.5450 -2.2580 Cl 1 UNK -0.0797 8 Cl1 4.2740 -1.9170 -2.0500 Cl 1 UNK -0.0828 9 C6 2.7630 -0.5770 0.1930 C.2 1 UNK 0.0766 10 O 3.3180 0.5010 0.2770 O.co2 1 UNK -0.5445 11 O1 2.8700 -1.4700 1.1970 O.co2 1 UNK -0.5445 12 C7 -0.0170 1.4250 0.0100 C.3 1 UNK 0.0789 13 O2 0.0020 -0.0040 0.0020 O.3 1 UNK -0.4930 14 H 2.2861 -2.2975 -4.0266 H 1 UNK 0.0633 15 H1 -0.0643 -1.7660 -4.1057 H 1 UNK 0.0634 16 H2 -0.5180 1.7701 0.8902 H 1 UNK 0.0660 17 H3 -0.5341 1.7797 -0.8570 H 1 UNK 0.0660 18 H4 0.9869 1.7951 0.0028 H 1 UNK 0.0660 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 7 6 1 5 6 1 ar 6 3 8 1 7 3 2 ar 8 1 2 ar 9 1 13 1 10 2 9 1 11 13 12 1 12 9 10 ar 13 9 11 ar 14 4 14 1 15 5 15 1 16 12 16 1 17 12 17 1 18 12 18 1 @MOLECULE FDBF05830 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6640 -1.0770 2.3470 C.3 1 UNK 0.0820 2 C1 0.6050 -0.6060 -1.0540 C.ar 1 UNK -0.0280 3 C2 1.9730 -0.9070 -1.0060 C.ar 1 UNK 0.0786 4 C3 2.5820 -1.5330 -2.1000 C.ar 1 UNK 0.0550 5 C4 1.8360 -1.8390 -3.2190 C.ar 1 UNK -0.0412 6 C5 0.4860 -1.5340 -3.2640 C.ar 1 UNK -0.0420 7 C6 -0.1290 -0.9210 -2.1890 C.ar 1 UNK 0.0418 8 Cl -1.8230 -0.5450 -2.2580 Cl 1 UNK -0.0835 9 Cl1 4.2740 -1.9170 -2.0500 Cl 1 UNK -0.0827 10 C7 2.7630 -0.5770 0.1930 C.2 1 UNK 0.3404 11 O 3.3180 0.5010 0.2770 O.2 1 UNK -0.2449 12 O1 2.8700 -1.4700 1.1970 O.3 1 UNK -0.4644 13 H 3.6677 -1.8698 3.0656 H 1 UNK 0.0661 14 H1 3.2424 -0.1979 2.7879 H 1 UNK 0.0661 15 H2 4.6671 -0.8736 2.0351 H 1 UNK 0.0661 16 H3 0.1456 -0.1522 -0.2490 H 1 UNK 0.0641 17 H4 2.2861 -2.2975 -4.0266 H 1 UNK 0.0633 18 H5 -0.0643 -1.7660 -4.1057 H 1 UNK 0.0633 @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 3 10 1 10 10 11 2 11 10 12 1 12 12 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 @MOLECULE FDBF05831 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0690 -4.3190 4.2780 C.3 1 UNK 0.0894 2 O 5.5490 -5.6670 4.1420 O.3 1 UNK -0.4671 3 C1 5.7060 -6.4930 5.1960 C.2 1 UNK 0.2942 4 O1 6.2640 -6.0970 6.2000 O.2 1 UNK -0.2546 5 C2 5.7990 -3.5360 2.9920 C.3 1 UNK -0.0306 6 H 5.5870 -3.8321 5.0999 H 1 UNK 0.0694 7 H1 7.1233 -4.3598 4.4560 H 1 UNK 0.0694 8 H2 5.3523 -7.4614 5.1500 H 1 UNK 0.1511 9 H3 4.7447 -3.4952 2.8140 H 1 UNK 0.0262 10 H4 6.2809 -4.0229 2.1701 H 1 UNK 0.0262 11 H5 6.1825 -2.5421 3.0924 H 1 UNK 0.0262 @BOND 1 5 1 1 2 2 1 1 3 2 3 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 5 11 1 @MOLECULE FDBF05832 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.3540 -3.3770 2.8110 N.pl3 1 UNK -0.3469 2 C 3.6700 -2.2110 3.3740 C.3 1 UNK -0.0024 3 C1 3.6290 -4.3370 2.1020 C.ar 1 UNK 0.0269 4 C2 4.2770 -5.4440 1.5670 C.ar 1 UNK -0.0409 5 C3 3.5560 -6.3940 0.8710 C.ar 1 UNK -0.0600 6 C4 2.1930 -6.2390 0.6970 C.ar 1 UNK -0.0616 7 C5 1.5460 -5.1360 1.2230 C.ar 1 UNK -0.0600 8 C6 2.2600 -4.1850 1.9250 C.ar 1 UNK -0.0409 9 H 5.3251 -3.4841 2.9324 H 1 UNK 0.1457 10 H1 2.6264 -2.2640 3.1436 H 1 UNK 0.0425 11 H2 4.0831 -1.3179 2.9538 H 1 UNK 0.0425 12 H3 3.8007 -2.1992 4.4359 H 1 UNK 0.0425 13 H4 5.2956 -5.5558 1.6897 H 1 UNK 0.0636 14 H5 4.0349 -7.2205 0.4803 H 1 UNK 0.0618 15 H6 1.6572 -6.9485 0.1731 H 1 UNK 0.0618 16 H7 0.5287 -5.0234 1.0909 H 1 UNK 0.0618 17 H8 1.7767 -3.3621 2.3177 H 1 UNK 0.0636 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 8 ar 5 4 3 ar 6 8 3 ar 7 3 1 1 8 1 2 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 6 15 1 16 7 16 1 17 8 17 1 @MOLECULE FDBF05833 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0690 -4.3190 4.2780 C.3 1 UNK 0.1316 2 O 5.5490 -5.6670 4.1420 O.3 1 UNK -0.4615 3 C1 5.7060 -6.4930 5.1960 C.2 1 UNK 0.2944 4 O1 6.2640 -6.0970 6.2000 O.2 1 UNK -0.2546 5 C2 5.7990 -3.5360 2.9920 C.3 1 UNK -0.0003 6 N 4.3540 -3.3770 2.8110 N.4 1 UNK 0.2209 7 H 5.5870 -3.8321 5.0999 H 1 UNK 0.0752 8 H1 7.1233 -4.3598 4.4560 H 1 UNK 0.0752 9 H2 5.3523 -7.4614 5.1500 H 1 UNK 0.1512 10 H3 6.2583 -2.5719 3.0584 H 1 UNK 0.0847 11 H4 6.2063 -4.0686 2.1581 H 1 UNK 0.0847 12 H5 3.9656 -2.8693 3.6059 H 1 UNK 0.1995 13 H6 3.9161 -4.2960 2.7477 H 1 UNK 0.1995 14 H7 4.1742 -2.8549 1.9534 H 1 UNK 0.1995 @BOND 1 6 5 1 2 5 1 1 3 2 1 1 4 2 3 1 5 3 4 2 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 FDBF05834 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.3540 -3.3770 2.8110 N.pl3 1 UNK -0.3441 2 C 3.6700 -2.2110 3.3740 C.3 1 UNK 0.0063 3 C1 3.6640 -1.0770 2.3470 C.3 1 UNK -0.0496 4 C2 3.6290 -4.3370 2.1020 C.ar 1 UNK 0.0271 5 C3 4.2770 -5.4440 1.5670 C.ar 1 UNK -0.0409 6 C4 3.5560 -6.3940 0.8710 C.ar 1 UNK -0.0600 7 C5 2.1930 -6.2390 0.6970 C.ar 1 UNK -0.0616 8 C6 1.5460 -5.1360 1.2230 C.ar 1 UNK -0.0600 9 C7 2.2600 -4.1850 1.9250 C.ar 1 UNK -0.0409 10 H 5.3251 -3.4841 2.9324 H 1 UNK 0.1461 11 H1 2.6626 -2.4735 3.6211 H 1 UNK 0.0458 12 H2 4.1820 -1.8895 4.2568 H 1 UNK 0.0458 13 H3 3.1521 -1.3982 1.4640 H 1 UNK 0.0245 14 H4 4.6714 -0.8145 2.0997 H 1 UNK 0.0245 15 H5 3.1644 -0.2253 2.7591 H 1 UNK 0.0245 16 H6 5.2956 -5.5558 1.6897 H 1 UNK 0.0636 17 H7 4.0349 -7.2205 0.4803 H 1 UNK 0.0618 18 H8 1.6572 -6.9485 0.1731 H 1 UNK 0.0618 19 H9 0.5287 -5.0234 1.0909 H 1 UNK 0.0618 20 H10 1.7767 -3.3621 2.3177 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 3 2 1 9 1 2 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 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 @MOLECULE FDBF05835 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7990 -3.5360 2.9920 C.3 1 UNK 0.0004 2 N 4.3540 -3.3770 2.8110 N.pl3 1 UNK -0.3360 3 C1 3.6700 -2.2110 3.3740 C.3 1 UNK 0.0004 4 C2 3.6290 -4.3370 2.1020 C.ar 1 UNK 0.0292 5 C3 4.2770 -5.4440 1.5670 C.ar 1 UNK -0.0407 6 C4 3.5560 -6.3940 0.8710 C.ar 1 UNK -0.0600 7 C5 2.1930 -6.2390 0.6970 C.ar 1 UNK -0.0616 8 C6 1.5460 -5.1360 1.2230 C.ar 1 UNK -0.0600 9 C7 2.2600 -4.1850 1.9250 C.ar 1 UNK -0.0407 10 H 6.1208 -4.4389 2.5164 H 1 UNK 0.0428 11 H1 6.0245 -3.5833 4.0369 H 1 UNK 0.0428 12 H2 6.3071 -2.7019 2.5549 H 1 UNK 0.0428 13 H3 2.6265 -2.2639 3.1435 H 1 UNK 0.0428 14 H4 4.0832 -1.3179 2.9539 H 1 UNK 0.0428 15 H5 3.8006 -2.1992 4.4359 H 1 UNK 0.0428 16 H6 5.2956 -5.5558 1.6897 H 1 UNK 0.0636 17 H7 4.0349 -7.2205 0.4803 H 1 UNK 0.0618 18 H8 1.6572 -6.9485 0.1731 H 1 UNK 0.0618 19 H9 0.5287 -5.0234 1.0909 H 1 UNK 0.0618 20 H10 1.7767 -3.3621 2.3177 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 2 1 8 2 1 1 9 2 3 1 10 1 10 1 11 1 11 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 8 19 1 20 9 20 1 @MOLECULE FDBF05836 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6290 -4.3370 2.1020 C.ar 1 UNK 0.0294 2 C1 4.2770 -5.4440 1.5670 C.ar 1 UNK -0.0407 3 C2 3.5560 -6.3940 0.8710 C.ar 1 UNK -0.0600 4 C3 2.1930 -6.2390 0.6970 C.ar 1 UNK -0.0616 5 C4 1.5460 -5.1360 1.2230 C.ar 1 UNK -0.0600 6 C5 2.2600 -4.1850 1.9250 C.ar 1 UNK -0.0407 7 C6 5.7990 -3.5360 2.9920 C.3 1 UNK 0.0007 8 N 4.3540 -3.3770 2.8110 N.pl3 1 UNK -0.3332 9 C7 3.6700 -2.2110 3.3740 C.3 1 UNK 0.0091 10 C8 3.6640 -1.0770 2.3470 C.3 1 UNK -0.0494 11 H 5.2956 -5.5558 1.6897 H 1 UNK 0.0636 12 H1 4.0349 -7.2205 0.4803 H 1 UNK 0.0618 13 H2 1.6572 -6.9485 0.1731 H 1 UNK 0.0618 14 H3 0.5287 -5.0234 1.0909 H 1 UNK 0.0618 15 H4 1.7767 -3.3621 2.3177 H 1 UNK 0.0636 16 H5 6.1208 -4.4389 2.5164 H 1 UNK 0.0428 17 H6 6.0245 -3.5833 4.0369 H 1 UNK 0.0428 18 H7 6.3071 -2.7019 2.5549 H 1 UNK 0.0428 19 H8 2.6626 -2.4735 3.6211 H 1 UNK 0.0461 20 H9 4.1820 -1.8895 4.2568 H 1 UNK 0.0461 21 H10 3.1521 -1.3982 1.4640 H 1 UNK 0.0245 22 H11 4.6714 -0.8145 2.0997 H 1 UNK 0.0245 23 H12 3.1644 -0.2253 2.7591 H 1 UNK 0.0245 @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 1 8 1 8 10 9 1 9 8 7 1 10 8 9 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 9 20 1 21 10 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF05837 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6050 -0.6060 -1.0540 C.ar 1 UNK -0.0331 2 C1 1.9730 -0.9070 -1.0060 C.ar 1 UNK 0.0170 3 C2 2.5820 -1.5330 -2.1000 C.ar 1 UNK 0.0499 4 C3 1.8360 -1.8390 -3.2190 C.ar 1 UNK -0.0414 5 C4 0.4860 -1.5340 -3.2640 C.ar 1 UNK -0.0420 6 C5 -0.1290 -0.9210 -2.1890 C.ar 1 UNK 0.0417 7 Cl -1.8230 -0.5450 -2.2580 Cl 1 UNK -0.0835 8 Cl1 4.2740 -1.9170 -2.0500 Cl 1 UNK -0.0829 9 C6 2.7630 -0.5770 0.1930 C.2 1 UNK 0.0731 10 O 3.3180 0.5010 0.2770 O.co2 1 UNK -0.5446 11 O1 2.8700 -1.4700 1.1970 O.co2 1 UNK -0.5446 12 H 0.1456 -0.1522 -0.2490 H 1 UNK 0.0639 13 H1 2.2861 -2.2975 -4.0266 H 1 UNK 0.0633 14 H2 -0.0643 -1.7660 -4.1057 H 1 UNK 0.0633 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 3 8 1 7 4 5 ar 8 5 6 ar 9 6 7 1 10 9 10 ar 11 9 11 ar 12 1 12 1 13 4 13 1 14 5 14 1 @MOLECULE FDBF05838 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0040 -2.3390 -1.6000 C.3 1 UNK 0.0833 2 O 0.9580 -1.7950 -0.7520 O.3 1 UNK -0.4535 3 C1 -0.2280 -2.4320 -0.7610 C.2 1 UNK 0.4043 4 O1 -0.3850 -3.4150 -1.4570 O.2 1 UNK -0.2261 5 N -1.2420 -1.9780 0.0030 N.am 1 UNK -0.2512 6 C2 -2.5020 -2.5800 -0.0780 C.ar 1 UNK 0.0364 7 C3 -2.6080 -3.9490 -0.2880 C.ar 1 UNK -0.0404 8 C4 -3.8540 -4.5400 -0.3620 C.ar 1 UNK -0.0600 9 C5 -4.9960 -3.7690 -0.2390 C.ar 1 UNK -0.0616 10 C6 -4.8940 -2.4050 -0.0360 C.ar 1 UNK -0.0600 11 C7 -3.6510 -1.8080 0.0440 C.ar 1 UNK -0.0404 12 H 2.8884 -1.7449 -1.5011 H 1 UNK 0.0661 13 H1 1.6788 -2.3276 -2.6193 H 1 UNK 0.0661 14 H2 2.2155 -3.3454 -1.3044 H 1 UNK 0.0661 15 H3 -1.0956 -1.2230 0.6177 H 1 UNK 0.1582 16 H4 -1.7568 -4.5237 -0.3886 H 1 UNK 0.0636 17 H5 -3.9333 -5.5584 -0.5093 H 1 UNK 0.0618 18 H6 -5.9258 -4.2127 -0.2989 H 1 UNK 0.0618 19 H7 -5.7476 -1.8324 0.0558 H 1 UNK 0.0618 20 H8 -3.5757 -0.7898 0.1942 H 1 UNK 0.0636 @BOND 1 1 2 1 2 4 3 2 3 3 2 1 4 3 5 am 5 8 7 ar 6 8 9 ar 7 7 6 ar 8 9 10 ar 9 6 5 1 10 6 11 ar 11 10 11 ar 12 1 12 1 13 1 13 1 14 1 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 FDBF05840 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5630 -5.5940 -2.9850 C.3 1 UNK -0.0436 2 C1 2.7680 -6.8300 -2.1070 C.3 1 UNK 0.0704 3 Cl 2.9460 -6.3210 -0.3860 Cl 1 UNK -0.1158 4 C2 4.0120 -7.5580 -2.5460 C.2 1 UNK 0.0591 5 O 5.0240 -6.9390 -2.7770 O.co2 1 UNK -0.5483 6 O1 3.9960 -8.8930 -2.6810 O.co2 1 UNK -0.5483 7 H 2.4573 -5.8955 -4.0062 H 1 UNK 0.0247 8 H1 3.4085 -4.9451 -2.8903 H 1 UNK 0.0247 9 H2 1.6798 -5.0770 -2.6725 H 1 UNK 0.0247 10 H3 1.9227 -7.4791 -2.2022 H 1 UNK 0.0524 @BOND 1 1 2 1 2 5 4 ar 3 6 4 ar 4 4 2 1 5 2 3 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 @MOLECULE FDBF05844 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0420 -3.2170 -1.4760 C.ar 1 UNK -0.0264 2 C1 -1.1520 -3.7320 -1.9690 C.ar 1 UNK 0.1248 3 C2 -1.1350 -4.8410 -2.7960 C.ar 1 UNK -0.0081 4 C3 0.0670 -5.4430 -3.1230 C.ar 1 UNK 0.0437 5 C4 1.2560 -4.9350 -2.6280 C.ar 1 UNK -0.0432 6 C5 1.2450 -3.8250 -1.8060 C.ar 1 UNK -0.0577 7 Cl 0.0850 -6.8380 -4.1560 Cl 1 UNK -0.0835 8 F -2.3260 -3.1450 -1.6500 F 1 UNK -0.2054 9 H 0.0335 -2.3845 -0.8661 H 1 UNK 0.0646 10 H1 -2.0196 -5.2195 -3.1692 H 1 UNK 0.0661 11 H2 2.1512 -5.3860 -2.8734 H 1 UNK 0.0632 12 H3 2.1319 -3.4476 -1.4371 H 1 UNK 0.0619 @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 7 1 8 5 6 ar 9 1 9 1 10 3 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF05845 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0260 -0.3500 2.5060 C.3 1 UNK 0.2296 2 F -0.3010 -1.4170 3.3490 F 1 UNK -0.2129 3 F1 1.2970 0.1330 2.8350 F 1 UNK -0.2129 4 H -0.6944 0.4321 2.6251 H 1 UNK 0.0981 5 H1 0.0244 -0.6854 1.4899 H 1 UNK 0.0981 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF05846 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0495 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0085 3 N 0.6880 -0.4760 -1.2030 N.am 1 UNK -0.3181 4 C2 -0.0130 -0.7050 -2.3320 C.2 1 UNK 0.1999 5 O 0.5550 -1.0960 -3.3300 O.2 1 UNK -0.2795 6 H -0.5201 1.8712 0.8901 H 1 UNK 0.0245 7 H1 -0.5364 1.8801 -0.8571 H 1 UNK 0.0245 8 H2 0.9848 1.8965 0.0025 H 1 UNK 0.0245 9 H3 0.5194 -0.3582 0.8690 H 1 UNK 0.0459 10 H4 -1.0017 -0.3748 0.0097 H 1 UNK 0.0459 11 H5 1.6609 -0.6261 -1.1887 H 1 UNK 0.1484 12 H6 -1.0328 -0.5476 -2.3470 H 1 UNK 0.1251 @BOND 1 5 4 2 2 4 3 am 3 3 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 10 3 11 1 11 4 12 1 @MOLECULE FDBF05847 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6880 -0.4760 -1.2030 N.am 1 UNK -0.3284 2 C -0.0130 -0.7050 -2.3320 C.2 1 UNK 0.2252 3 O 0.5550 -1.0960 -3.3300 O.2 1 UNK -0.2747 4 C1 -1.5020 -0.4730 -2.3540 C.3 1 UNK 0.0986 5 Cl -2.1470 -0.8640 -3.9910 Cl 1 UNK -0.1156 6 H 1.6607 -0.6274 -1.1883 H 1 UNK 0.1450 7 H1 0.2271 -0.1574 -0.3935 H 1 UNK 0.1450 8 H2 -1.9716 -1.1012 -1.6262 H 1 UNK 0.0525 9 H3 -1.7066 0.5521 -2.1256 H 1 UNK 0.0525 @BOND 1 5 4 1 2 3 2 2 3 4 2 1 4 2 1 am 5 1 6 1 6 1 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF05848 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0493 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0116 3 N 0.6880 -0.4760 -1.2030 N.am 1 UNK -0.3046 4 C2 -0.0130 -0.7050 -2.3320 C.2 1 UNK 0.2025 5 O 0.5550 -1.0960 -3.3300 O.2 1 UNK -0.2793 6 C3 2.1350 -0.7010 -1.1820 C.3 1 UNK 0.0116 7 C4 2.4210 -2.1450 -0.7630 C.3 1 UNK -0.0493 8 H -0.5201 1.8712 0.8901 H 1 UNK 0.0245 9 H1 -0.5364 1.8801 -0.8571 H 1 UNK 0.0245 10 H2 0.9848 1.8965 0.0025 H 1 UNK 0.0245 11 H3 0.5194 -0.3582 0.8690 H 1 UNK 0.0462 12 H4 -1.0017 -0.3748 0.0097 H 1 UNK 0.0462 13 H5 -1.0328 -0.5476 -2.3470 H 1 UNK 0.1253 14 H6 2.5901 -0.0302 -0.4836 H 1 UNK 0.0462 15 H7 2.5372 -0.5267 -2.1581 H 1 UNK 0.0462 16 H8 2.0189 -2.3194 0.2131 H 1 UNK 0.0245 17 H9 3.4782 -2.3092 -0.7478 H 1 UNK 0.0245 18 H10 1.9659 -2.8158 -1.4614 H 1 UNK 0.0245 @BOND 1 5 4 2 2 4 3 am 3 3 6 1 4 3 2 1 5 6 7 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 4 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF05849 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0495 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0088 3 N 0.6880 -0.4760 -1.2030 N.am 1 UNK -0.3146 4 C2 -0.0130 -0.7050 -2.3320 C.2 1 UNK 0.2277 5 O 0.5550 -1.0960 -3.3300 O.2 1 UNK -0.2745 6 C3 -1.5020 -0.4730 -2.3540 C.3 1 UNK 0.0989 7 Cl -2.1470 -0.8640 -3.9910 Cl 1 UNK -0.1156 8 H -0.5201 1.8712 0.8901 H 1 UNK 0.0245 9 H1 -0.5364 1.8801 -0.8571 H 1 UNK 0.0245 10 H2 0.9848 1.8965 0.0025 H 1 UNK 0.0245 11 H3 0.5194 -0.3582 0.8690 H 1 UNK 0.0459 12 H4 -1.0017 -0.3748 0.0097 H 1 UNK 0.0459 13 H5 1.6609 -0.6261 -1.1887 H 1 UNK 0.1487 14 H6 -1.9716 -1.1012 -1.6262 H 1 UNK 0.0525 15 H7 -1.7066 0.5521 -2.1256 H 1 UNK 0.0525 @BOND 1 7 6 1 2 5 4 2 3 6 4 1 4 4 3 am 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 6 14 1 14 6 15 1 @MOLECULE FDBF05850 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6880 -0.4760 -1.2030 N.am 1 UNK -0.3319 2 C -0.0130 -0.7050 -2.3320 C.2 1 UNK 0.1974 3 O 0.5550 -1.0960 -3.3300 O.2 1 UNK -0.2797 4 H 0.2269 -0.1587 -0.3931 H 1 UNK 0.1447 5 H1 1.6609 -0.6261 -1.1887 H 1 UNK 0.1447 6 H2 -1.0328 -0.5476 -2.3470 H 1 UNK 0.1249 @BOND 1 1 2 am 2 2 3 2 3 1 4 1 4 1 5 1 5 2 6 1 @MOLECULE FDBF05851 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3930 -4.7030 -0.1370 C.3 1 UNK -0.0517 2 C1 1.2800 -6.2230 -0.0030 C.3 1 UNK 0.0198 3 Cl -0.3650 -6.7520 -0.5200 Cl 1 UNK -0.1257 4 H 2.3690 -4.3895 0.1698 H 1 UNK 0.0241 5 H1 0.6568 -4.2346 0.4824 H 1 UNK 0.0241 6 H2 1.2322 -4.4219 -1.1568 H 1 UNK 0.0241 7 H3 2.0162 -6.6913 -0.6223 H 1 UNK 0.0427 8 H4 1.4407 -6.5039 1.0169 H 1 UNK 0.0427 @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 2 8 1 @MOLECULE FDBF05852 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3750 0.0100 C.ar 1 UNK -0.0586 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0403 3 C2 1.2220 -0.6830 -0.0130 C.ar 1 UNK 0.0378 4 C3 2.4150 0.0390 -0.0210 C.ar 1 UNK -0.0220 5 C4 2.3830 1.4200 -0.0130 C.ar 1 UNK 0.0427 6 C5 1.1700 2.0870 0.0020 C.ar 1 UNK -0.0433 7 Cl 3.8670 2.3210 -0.0230 Cl 1 UNK -0.0835 8 N 1.2460 -2.0540 -0.0210 N.am 1 UNK -0.2511 9 C6 0.4650 -2.7270 0.7830 C.2 1 UNK 0.4043 10 O -0.3650 -2.0720 1.6220 O.2 1 UNK -0.2261 11 O1 0.4900 -4.0760 0.7760 O.3 1 UNK -0.4535 12 C7 1.3930 -4.7030 -0.1370 C.3 1 UNK 0.0833 13 H -0.9184 1.8773 0.0220 H 1 UNK 0.0619 14 H1 -0.8840 -0.5332 0.0071 H 1 UNK 0.0636 15 H2 3.3198 -0.4573 -0.0329 H 1 UNK 0.0651 16 H3 1.1507 3.1188 0.0072 H 1 UNK 0.0632 17 H4 1.8517 -2.5319 -0.6326 H 1 UNK 0.1582 18 H5 1.3148 -5.7660 -0.0426 H 1 UNK 0.0661 19 H6 2.3942 -4.3979 0.0854 H 1 UNK 0.0661 20 H7 1.1462 -4.4147 -1.1374 H 1 UNK 0.0661 @BOND 1 12 11 1 2 7 5 1 3 4 3 ar 4 4 5 ar 5 8 3 1 6 8 9 am 7 3 2 ar 8 5 6 ar 9 2 1 ar 10 6 1 ar 11 11 9 1 12 9 10 2 13 1 13 1 14 2 14 1 15 4 15 1 16 6 16 1 17 8 17 1 18 12 18 1 19 12 19 1 20 12 20 1 @MOLECULE FDBF05853 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4900 -4.0760 0.7760 O.3 1 UNK -0.3938 2 C 1.3930 -4.7030 -0.1370 C.3 1 UNK 0.0576 3 C1 1.2800 -6.2230 -0.0030 C.3 1 UNK 0.0457 4 Cl -0.3650 -6.7520 -0.5200 Cl 1 UNK -0.1231 5 H 0.5616 -3.1124 0.6911 H 1 UNK 0.2094 6 H1 1.1468 -4.4138 -1.1373 H 1 UNK 0.0569 7 H2 2.3943 -4.3987 0.0860 H 1 UNK 0.0569 8 H3 2.0162 -6.6913 -0.6223 H 1 UNK 0.0452 9 H4 1.4407 -6.5039 1.0169 H 1 UNK 0.0452 @BOND 1 4 3 1 2 2 3 1 3 2 1 1 4 1 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 3 9 1 @MOLECULE FDBF05854 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4413 1.4880 0.0806 C.ar 1 UNK -0.0586 2 C1 -1.3295 0.4072 0.1065 C.ar 1 UNK -0.0404 3 C2 -0.8492 -0.9044 0.0397 C.ar 1 UNK 0.0345 4 C3 0.5303 -1.1213 -0.0545 C.ar 1 UNK -0.0221 5 C4 1.4109 -0.0390 -0.0795 C.ar 1 UNK 0.0427 6 C5 0.9312 1.2656 -0.0122 C.ar 1 UNK -0.0433 7 Cl 3.1051 -0.3198 -0.1941 Cl 1 UNK -0.0835 8 N -1.6787 -2.0378 0.0617 N.am 1 UNK -0.2880 9 C6 -3.0387 -2.0850 0.1531 C.2 1 UNK 0.2041 10 O -3.6605 -3.1410 0.1641 O.2 1 UNK -0.2792 11 H -0.8230 2.5052 0.1331 H 1 UNK 0.0619 12 H1 -2.3887 0.6310 0.1791 H 1 UNK 0.0636 13 H2 0.9291 -2.1309 -0.1081 H 1 UNK 0.0651 14 H3 1.6168 2.1087 -0.0314 H 1 UNK 0.0632 15 H4 -1.2485 -2.9539 0.0064 H 1 UNK 0.1545 16 H5 -3.5471 -1.1142 0.2177 H 1 UNK 0.1255 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 3 8 1 9 8 9 am 10 9 10 2 11 1 11 1 12 2 12 1 13 4 13 1 14 6 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF05855 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3430 1.1190 0.5400 C.2 1 UNK -0.0909 2 C1 0.1450 -0.1380 0.1470 C.2 1 UNK 0.0040 3 C2 -1.1950 -0.7330 0.2340 C.2 1 UNK 0.2367 4 N -1.3900 -1.9700 -0.1530 N.am 1 UNK -0.3256 5 O -2.2290 -0.0040 0.7150 O.2 1 UNK -0.2708 6 C3 1.2960 -0.9490 -0.3880 C.3 1 UNK -0.0354 7 H 1.2848 1.5365 0.4786 H 1 UNK 0.0539 8 H1 -0.4453 1.6755 0.9059 H 1 UNK 0.0539 9 H2 -0.6382 -2.5006 -0.5029 H 1 UNK 0.1452 10 H3 -2.2883 -2.3685 -0.0938 H 1 UNK 0.1452 11 H4 2.1862 -0.3554 -0.3768 H 1 UNK 0.0279 12 H5 1.0824 -1.2526 -1.3915 H 1 UNK 0.0279 13 H6 1.4371 -1.8151 0.2243 H 1 UNK 0.0279 @BOND 1 1 2 2 2 2 6 1 3 2 3 1 4 3 4 am 5 3 5 2 6 1 7 1 7 1 8 1 8 4 9 1 9 4 10 1 10 6 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF05856 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3890 -2.5180 0.2560 C.2 1 UNK 0.2578 2 N 5.4660 -3.1540 0.9580 N.am 1 UNK -0.1859 3 C1 5.7870 -4.0370 1.8840 C.2 1 UNK 0.0384 4 C2 7.1090 -4.3220 2.1640 C.2 1 UNK 0.0547 5 C3 8.1100 -3.6710 1.4530 C.2 1 UNK -0.0381 6 C4 7.7400 -2.7540 0.4830 C.3 1 UNK 0.1316 7 Cl 8.9480 -1.9120 -0.4360 Cl 1 UNK -0.1073 8 Cl1 7.5170 -5.4820 3.3900 Cl 1 UNK -0.0825 9 O 6.0140 -1.6210 -0.6910 O.2 1 UNK -0.2717 10 H 5.0402 -4.5213 2.4062 H 1 UNK 0.0817 11 H1 9.1054 -3.8661 1.6432 H 1 UNK 0.0606 12 H2 8.4315 -2.1916 -0.1090 H 1 UNK 0.0606 @BOND 1 9 1 2 2 7 6 1 3 1 6 1 4 1 2 1 5 6 5 1 6 2 3 2 7 5 4 2 8 3 4 1 9 4 8 1 10 3 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF05857 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9940 -0.7540 -1.0560 C.ar 1 UNK 0.1214 2 C1 2.6540 -1.4290 -2.0730 C.ar 1 UNK -0.0199 3 C2 4.0000 -1.7140 -1.9540 C.ar 1 UNK -0.0583 4 C3 4.6900 -1.3360 -0.8110 C.ar 1 UNK -0.0615 5 C4 4.0290 -0.6670 0.2090 C.ar 1 UNK -0.0583 6 C5 2.6840 -0.3770 0.0860 C.ar 1 UNK -0.0199 7 O 0.6700 -0.4680 -1.1770 O.3 1 UNK -0.4833 8 C6 -0.3840 -2.2420 -2.4350 C.3 1 UNK -0.0224 9 C7 0.0520 -0.7750 -2.4280 C.3 1 UNK 0.1363 10 C8 -1.1530 0.1080 -2.6220 C.2 1 UNK 0.0817 11 O1 -1.5050 0.8540 -1.7380 O.co2 1 UNK -0.5460 12 O2 -1.8370 0.0670 -3.7770 O.co2 1 UNK -0.5460 13 H 2.1386 -1.7183 -2.9190 H 1 UNK 0.0654 14 H1 4.4924 -2.2078 -2.7147 H 1 UNK 0.0619 15 H2 5.6949 -1.5525 -0.7196 H 1 UNK 0.0618 16 H3 4.5420 -0.3861 1.0593 H 1 UNK 0.0619 17 H4 2.1924 0.1207 0.8447 H 1 UNK 0.0654 18 H5 -0.8469 -2.4721 -3.3719 H 1 UNK 0.0269 19 H6 -1.0818 -2.4105 -1.6415 H 1 UNK 0.0269 20 H7 0.4718 -2.8691 -2.2965 H 1 UNK 0.0269 21 H8 0.7495 -0.6066 -3.2218 H 1 UNK 0.0793 @BOND 1 12 10 ar 2 10 9 1 3 10 11 ar 4 8 9 1 5 9 7 1 6 2 3 ar 7 2 1 ar 8 3 4 ar 9 7 1 1 10 1 6 ar 11 4 5 ar 12 6 5 ar 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 8 19 1 20 8 20 1 21 9 21 1 @MOLECULE FDBF05858 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.0140 -1.6210 -0.6910 O.3 1 UNK -0.5068 2 C 1.9940 -0.7540 -1.0560 C.ar 1 UNK 0.1171 3 C1 2.6540 -1.4290 -2.0730 C.ar 1 UNK -0.0167 4 C2 4.0000 -1.7140 -1.9540 C.ar 1 UNK -0.0167 5 C3 4.6900 -1.3360 -0.8110 C.ar 1 UNK 0.1171 6 C4 4.0290 -0.6670 0.2090 C.ar 1 UNK -0.0167 7 C5 2.6840 -0.3770 0.0860 C.ar 1 UNK -0.0167 8 O1 0.6700 -0.4680 -1.1770 O.3 1 UNK -0.5068 9 H 6.4603 -2.0728 -1.3799 H 1 UNK 0.2921 10 H1 2.1386 -1.7183 -2.9190 H 1 UNK 0.0655 11 H2 4.4924 -2.2078 -2.7147 H 1 UNK 0.0655 12 H3 4.5420 -0.3861 1.0593 H 1 UNK 0.0655 13 H4 2.1924 0.1207 0.8447 H 1 UNK 0.0655 14 H5 0.2042 -0.7230 -1.9490 H 1 UNK 0.2921 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 8 2 1 5 2 7 ar 6 5 1 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 FDBF05859 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3890 -2.5180 0.2560 C.ar 1 UNK 0.0459 2 N 5.4660 -3.1540 0.9580 N.ar 1 UNK -0.2604 3 C1 5.7870 -4.0370 1.8840 C.ar 1 UNK 0.0459 4 C2 7.1090 -4.3220 2.1640 C.ar 1 UNK 0.0604 5 C3 8.1100 -3.6710 1.4530 C.ar 1 UNK -0.0221 6 C4 7.7400 -2.7540 0.4830 C.ar 1 UNK 0.0604 7 Cl 8.9480 -1.9120 -0.4360 Cl 1 UNK -0.0819 8 Cl1 7.5170 -5.4820 3.3900 Cl 1 UNK -0.0819 9 H 6.1034 -1.8398 -0.4675 H 1 UNK 0.0844 10 H1 5.0402 -4.5213 2.4062 H 1 UNK 0.0844 11 H2 9.1054 -3.8661 1.6432 H 1 UNK 0.0648 @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 1 9 1 10 3 10 1 11 5 11 1 @MOLECULE FDBF05860 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0495 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0090 3 N 0.7110 -0.4890 1.1890 N.pl3 1 UNK -0.3136 4 C2 2.0740 -0.7010 1.1410 C.ar 1 UNK 0.2192 5 N1 2.7170 -1.1410 2.2170 N.ar 1 UNK -0.2029 6 C3 4.0280 -1.3480 2.1650 C.ar 1 UNK 0.1228 7 N2 4.6950 -1.1040 1.0390 N.ar 1 UNK -0.2058 8 C4 4.0520 -0.6610 -0.0290 C.ar 1 UNK 0.2270 9 N3 2.7460 -0.4590 0.0180 N.ar 1 UNK -0.1841 10 Cl 4.9250 -0.3440 -1.4960 Cl 1 UNK -0.0409 11 H -0.5368 1.8801 -0.8568 H 1 UNK 0.0245 12 H1 0.9848 1.8965 0.0021 H 1 UNK 0.0245 13 H2 -0.5197 1.8712 0.8904 H 1 UNK 0.0245 14 H3 0.5027 -0.3492 -0.8784 H 1 UNK 0.0459 15 H4 -1.0018 -0.3745 0.0099 H 1 UNK 0.0459 16 H5 0.2149 -0.6637 2.0212 H 1 UNK 0.1489 17 H6 4.5291 -1.6976 2.9967 H 1 UNK 0.1049 @BOND 1 10 8 1 2 8 9 ar 3 8 7 ar 4 2 1 1 5 2 3 1 6 9 4 ar 7 7 6 ar 8 4 3 1 9 4 5 ar 10 6 5 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 6 17 1 @MOLECULE FDBF05861 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0740 -0.7010 1.1410 C.ar 1 UNK 0.1209 2 N 2.7170 -1.1410 2.2170 N.ar 1 UNK -0.2240 3 C1 4.0280 -1.3480 2.1650 C.ar 1 UNK 0.1209 4 N1 4.6950 -1.1040 1.0390 N.ar 1 UNK -0.2059 5 C2 4.0520 -0.6610 -0.0290 C.ar 1 UNK 0.2255 6 N2 2.7460 -0.4590 0.0180 N.ar 1 UNK -0.2059 7 Cl 4.9250 -0.3440 -1.4960 Cl 1 UNK -0.0410 8 H 1.0542 -0.5470 1.1759 H 1 UNK 0.1048 9 H1 4.5291 -1.6976 2.9967 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 5 7 1 8 1 8 1 9 3 9 1 @MOLECULE FDBF05862 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3360 1.5460 0.1900 C.3 1 UNK 0.1722 2 N -0.1520 0.1720 0.0450 N.am 1 UNK 0.0157 3 C1 -0.2030 -0.6560 1.1360 C.2 1 UNK 0.5102 4 N1 0.1850 -0.2190 2.3090 N.am 1 UNK -0.2677 5 O -0.6530 -1.9220 1.0020 O.2 1 UNK -0.1956 6 O1 -0.5710 -0.2990 -1.2230 O.3 1 UNK -0.1275 7 C2 0.4720 -0.8990 -1.9940 C.3 1 UNK 0.1074 8 H 0.3041 2.0379 -0.7597 H 1 UNK 0.1019 9 H1 1.3435 1.5305 0.5500 H 1 UNK 0.1019 10 H2 -0.2832 2.0729 0.8856 H 1 UNK 0.1019 11 H3 0.5131 0.7041 2.4065 H 1 UNK 0.1511 12 H4 0.1484 -0.8138 3.0927 H 1 UNK 0.1511 13 H5 0.0777 -1.2274 -2.9329 H 1 UNK 0.0591 14 H6 0.8717 -1.7371 -1.4622 H 1 UNK 0.0591 15 H7 1.2475 -0.1817 -2.1641 H 1 UNK 0.0591 @BOND 1 7 6 1 2 6 2 1 3 2 1 1 4 2 3 am 5 5 3 2 6 3 4 am 7 1 8 1 8 1 9 1 9 1 10 1 10 4 11 1 11 4 12 1 12 7 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBF05863 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3360 1.5460 0.1900 C.3 1 UNK 0.1312 2 N -0.1520 0.1720 0.0450 N.am 1 UNK -0.1700 3 C1 -0.2030 -0.6560 1.1360 C.2 1 UNK 0.4777 4 N1 0.1850 -0.2190 2.3090 N.am 1 UNK -0.2268 5 O -0.6530 -1.9220 1.0020 O.2 1 UNK -0.1984 6 C2 0.2550 -1.0810 3.3720 C.ar 1 UNK 0.0405 7 C3 -0.4550 -0.8090 4.5420 C.ar 1 UNK -0.0209 8 C4 -0.3840 -1.6850 5.6080 C.ar 1 UNK 0.0567 9 C5 0.3990 -2.8240 5.5210 C.ar 1 UNK 0.0363 10 C6 1.1100 -3.0950 4.3640 C.ar 1 UNK -0.0446 11 C7 1.0420 -2.2310 3.2910 C.ar 1 UNK -0.0392 12 Br 0.4970 -4.0140 6.9870 Br 1 UNK -0.0488 13 Cl -1.2720 -1.3530 7.0620 Cl 1 UNK -0.0823 14 H 0.3041 2.0379 -0.7597 H 1 UNK 0.0982 15 H1 1.3435 1.5305 0.5500 H 1 UNK 0.0982 16 H2 -0.2832 2.0729 0.8856 H 1 UNK 0.0982 17 H3 -0.4433 -0.1564 -0.8362 H 1 UNK 0.4412 18 H4 0.4261 0.7283 2.4265 H 1 UNK 0.1610 19 H5 -1.0316 0.0442 4.6109 H 1 UNK 0.0651 20 H6 1.6920 -3.9452 4.3045 H 1 UNK 0.0630 21 H7 1.5723 -2.4345 2.4294 H 1 UNK 0.0636 @BOND 1 2 1 1 2 2 3 am 3 5 3 2 4 3 4 am 5 4 6 1 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 9 12 1 13 8 13 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 4 18 1 19 7 19 1 20 10 20 1 21 11 21 1 @MOLECULE FDBF05864 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3360 1.5460 0.1900 C.3 1 UNK 0.1312 2 N -0.1520 0.1720 0.0450 N.am 1 UNK -0.1705 3 C1 -0.2030 -0.6560 1.1360 C.2 1 UNK 0.4710 4 N1 0.1850 -0.2190 2.3090 N.am 1 UNK -0.2706 5 O -0.6530 -1.9220 1.0020 O.2 1 UNK -0.1990 6 H 0.3041 2.0379 -0.7597 H 1 UNK 0.0982 7 H1 1.3435 1.5305 0.5500 H 1 UNK 0.0982 8 H2 -0.2832 2.0729 0.8856 H 1 UNK 0.0982 9 H3 -0.4433 -0.1564 -0.8362 H 1 UNK 0.4412 10 H4 0.5131 0.7041 2.4065 H 1 UNK 0.1510 11 H5 0.1484 -0.8138 3.0927 H 1 UNK 0.1510 @BOND 1 1 2 1 2 2 3 am 3 3 4 am 4 3 5 2 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 4 10 1 10 4 11 1 @MOLECULE FDBF05865 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3040 -1.2280 0.0790 C.1 1 UNK -0.1156 2 C1 -0.3100 -0.0570 0.1620 C.1 1 UNK -0.0617 3 C2 -0.3190 1.4120 0.2660 C.3 1 UNK 0.1616 4 C3 1.0130 1.8900 0.8460 C.3 1 UNK -0.0161 5 O -0.5050 1.9800 -1.0320 O.3 1 UNK -0.4346 6 C4 -1.1390 3.1690 -1.0950 C.2 1 UNK 0.3988 7 N -1.5520 3.7490 0.0020 N.am 1 UNK -0.2950 8 O1 -1.3470 3.7610 -2.2900 O.2 1 UNK -0.2267 9 H -0.2989 -2.2195 0.0087 H 1 UNK 0.1229 10 H1 -1.1181 1.7196 0.9077 H 1 UNK 0.0872 11 H2 1.8122 1.5825 0.2044 H 1 UNK 0.0275 12 H3 1.1520 1.4646 1.8179 H 1 UNK 0.0275 13 H4 1.0067 2.9573 0.9214 H 1 UNK 0.0275 14 H5 -2.0147 4.6168 -0.0442 H 1 UNK 0.1482 15 H6 -1.4002 3.3178 0.8740 H 1 UNK 0.1482 @BOND 1 8 6 2 2 6 5 1 3 6 7 am 4 5 3 1 5 1 2 3 6 2 3 1 7 3 4 1 8 1 9 1 9 3 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBF05866 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4958 -1.5490 -0.0318 C.ar 1 UNK 0.1352 2 C1 -1.6135 -0.7214 -0.1412 C.ar 1 UNK 0.0840 3 C2 -1.4662 0.6686 -0.1412 C.ar 1 UNK -0.0186 4 C3 -0.1917 1.2329 -0.0308 C.ar 1 UNK 0.0348 5 C4 0.9242 0.3908 0.0774 C.ar 1 UNK -0.0369 6 C5 0.7735 -0.9982 0.0771 C.ar 1 UNK -0.0170 7 N 0.0482 2.6166 -0.0205 N.am 1 UNK -0.2880 8 C6 -0.8585 3.6318 -0.1079 C.2 1 UNK 0.2041 9 O -0.5275 4.8114 -0.0868 O.2 1 UNK -0.2792 10 Cl -3.1915 -1.4056 -0.2776 Cl 1 UNK -0.0797 11 O1 -0.5944 -2.9120 -0.0264 O.3 1 UNK -0.5053 12 H -2.3576 1.2793 -0.2281 H 1 UNK 0.0652 13 H1 1.9270 0.8037 0.1641 H 1 UNK 0.0637 14 H2 1.6428 -1.6449 0.1619 H 1 UNK 0.0655 15 H3 1.0052 2.9406 0.0626 H 1 UNK 0.1545 16 H4 -1.9094 3.3274 -0.1982 H 1 UNK 0.1255 17 H5 -1.5408 -3.1354 -0.1074 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 4 7 1 8 7 8 am 9 8 9 2 10 2 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 11 17 1 @MOLECULE FDBF05867 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3610 -7.9410 2.2480 N.am 1 UNK -0.2915 2 C 1.1140 -8.6940 2.0900 C.3 1 UNK 0.0043 3 C1 3.6140 -8.6480 2.5250 C.3 1 UNK 0.0043 4 C2 1.2430 -1.8210 1.4350 C.ar 1 UNK -0.0433 5 C3 1.8380 -2.4220 2.5360 C.ar 1 UNK 0.0427 6 C4 1.8410 -3.7970 2.6560 C.ar 1 UNK -0.0221 7 C5 1.2560 -4.5830 1.6620 C.ar 1 UNK 0.0361 8 C6 0.6640 -3.9740 0.5540 C.ar 1 UNK -0.0403 9 C7 0.6600 -2.5990 0.4450 C.ar 1 UNK -0.0586 10 Cl 2.5660 -1.4430 3.7710 Cl 1 UNK -0.0835 11 N1 1.2610 -5.9500 1.7740 N.am 1 UNK -0.2693 12 C8 2.3550 -6.5740 2.1360 C.2 1 UNK 0.3060 13 O 3.4780 -5.8700 2.3980 O.2 1 UNK -0.2523 14 H 0.3101 -8.0156 1.8941 H 1 UNK 0.0429 15 H1 0.9101 -9.2388 2.9880 H 1 UNK 0.0429 16 H2 1.2112 -9.3774 1.2725 H 1 UNK 0.0429 17 H3 3.4259 -9.7000 2.5774 H 1 UNK 0.0429 18 H4 4.0153 -8.3105 3.4577 H 1 UNK 0.0429 19 H5 4.3160 -8.4498 1.7421 H 1 UNK 0.0429 20 H6 1.2343 -0.7923 1.3526 H 1 UNK 0.0632 21 H7 2.2750 -4.2431 3.4792 H 1 UNK 0.0651 22 H8 0.2299 -4.5519 -0.1826 H 1 UNK 0.0636 23 H9 0.2228 -2.1483 -0.3740 H 1 UNK 0.0619 24 H10 0.4425 -6.4625 1.5824 H 1 UNK 0.1564 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 4 5 ar 5 7 11 1 6 7 6 ar 7 11 12 am 8 2 1 1 9 12 1 am 10 12 13 2 11 1 3 1 12 5 6 ar 13 5 10 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 6 21 1 22 8 22 1 23 9 23 1 24 11 24 1 @MOLECULE FDBF05868 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4434 0.3969 -0.0552 C.ar 1 UNK 0.1388 2 C1 -1.5120 1.2268 0.3186 C.ar 1 UNK 0.0843 3 C2 -1.3581 2.6200 0.3858 C.ar 1 UNK -0.0186 4 C3 -0.1242 3.2048 0.0990 C.ar 1 UNK 0.0348 5 C4 0.9381 2.3853 -0.2824 C.ar 1 UNK -0.0369 6 C5 0.7764 0.9995 -0.3749 C.ar 1 UNK -0.0167 7 N 0.1278 4.5816 0.1726 N.am 1 UNK -0.2880 8 C6 -0.7430 5.5796 0.5069 C.2 1 UNK 0.2041 9 O -0.4112 6.7530 0.5425 O.2 1 UNK -0.2792 10 Cl -3.0644 0.5735 0.7194 Cl 1 UNK -0.0797 11 O1 -0.6623 -0.9583 -0.0565 O.3 1 UNK -0.4908 12 C7 0.4068 -1.7967 -0.4935 C.3 1 UNK 0.0868 13 C8 0.1817 -3.2118 0.0043 C.3 1 UNK -0.0307 14 H -2.2170 3.2159 0.6741 H 1 UNK 0.0652 15 H1 1.9145 2.8068 -0.5123 H 1 UNK 0.0637 16 H2 1.6414 0.4275 -0.6909 H 1 UNK 0.0655 17 H3 1.0604 4.9183 -0.0367 H 1 UNK 0.1545 18 H4 -1.7668 5.2574 0.7407 H 1 UNK 0.1255 19 H5 1.3664 -1.4780 -0.0778 H 1 UNK 0.0694 20 H6 0.4484 -1.7831 -1.5886 H 1 UNK 0.0694 21 H7 -0.0173 -3.2144 1.0810 H 1 UNK 0.0262 22 H8 1.0698 -3.8217 -0.1898 H 1 UNK 0.0262 23 H9 -0.6763 -3.6750 -0.4906 H 1 UNK 0.0262 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 4 7 1 8 7 8 am 9 8 9 2 10 2 10 1 11 1 11 1 12 11 12 1 13 12 13 1 14 3 14 1 15 5 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 12 19 1 20 12 20 1 21 13 21 1 22 13 22 1 23 13 23 1 @MOLECULE FDBF05869 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.3610 -7.9410 2.2480 N.am 1 UNK -0.2915 2 C 1.1140 -8.6940 2.0900 C.3 1 UNK 0.0043 3 C1 3.6140 -8.6480 2.5250 C.3 1 UNK 0.0043 4 C2 1.2430 -1.8210 1.4350 C.ar 1 UNK 0.1352 5 C3 1.8380 -2.4220 2.5360 C.ar 1 UNK 0.0840 6 C4 1.8410 -3.7970 2.6560 C.ar 1 UNK -0.0185 7 C5 1.2560 -4.5830 1.6620 C.ar 1 UNK 0.0364 8 C6 0.6640 -3.9740 0.5540 C.ar 1 UNK -0.0369 9 C7 0.6600 -2.5990 0.4450 C.ar 1 UNK -0.0170 10 Cl 2.5660 -1.4430 3.7710 Cl 1 UNK -0.0797 11 N1 1.2610 -5.9500 1.7740 N.am 1 UNK -0.2693 12 C8 2.3550 -6.5740 2.1360 C.2 1 UNK 0.3060 13 O 3.4780 -5.8700 2.3980 O.2 1 UNK -0.2523 14 O1 1.2370 -0.4650 1.3230 O.3 1 UNK -0.5053 15 H 0.3101 -8.0156 1.8941 H 1 UNK 0.0429 16 H1 0.9101 -9.2388 2.9880 H 1 UNK 0.0429 17 H2 1.2112 -9.3774 1.2725 H 1 UNK 0.0429 18 H3 3.4259 -9.7000 2.5774 H 1 UNK 0.0429 19 H4 4.0153 -8.3105 3.4577 H 1 UNK 0.0429 20 H5 4.3160 -8.4498 1.7421 H 1 UNK 0.0429 21 H6 2.2750 -4.2431 3.4792 H 1 UNK 0.0652 22 H7 0.2299 -4.5519 -0.1826 H 1 UNK 0.0637 23 H8 0.2228 -2.1483 -0.3740 H 1 UNK 0.0655 24 H9 0.4425 -6.4625 1.5824 H 1 UNK 0.1564 25 H10 0.8358 -0.0580 0.5805 H 1 UNK 0.2922 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 14 4 1 5 4 5 ar 6 7 11 1 7 7 6 ar 8 11 12 am 9 2 1 1 10 12 1 am 11 12 13 2 12 1 3 1 13 5 6 ar 14 5 10 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 14 25 1 @MOLECULE FDBF05870 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2930 -0.7750 0.0110 C.3 1 UNK -0.0397 2 C1 -0.0170 1.3780 0.0100 C.ar 1 UNK -0.0575 3 C2 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0504 4 C3 1.2080 -0.6790 -0.0130 C.ar 1 UNK -0.0575 5 C4 2.3960 0.0270 -0.0210 C.ar 1 UNK -0.0431 6 C5 2.3780 1.4100 -0.0130 C.ar 1 UNK 0.0410 7 C6 1.1710 2.0860 0.0020 C.ar 1 UNK -0.0431 8 Cl 3.8700 2.2980 -0.0230 Cl 1 UNK -0.0835 9 H -1.0835 -1.8243 0.0029 H 1 UNK 0.0278 10 H1 -1.8665 -0.5191 -0.8554 H 1 UNK 0.0278 11 H2 -1.8484 -0.5290 0.8918 H 1 UNK 0.0278 12 H3 -0.9177 1.8816 0.0219 H 1 UNK 0.0621 13 H4 1.2213 -1.7109 -0.0182 H 1 UNK 0.0621 14 H5 3.2962 -0.4775 -0.0329 H 1 UNK 0.0632 15 H6 1.1572 3.1179 0.0072 H 1 UNK 0.0632 @BOND 1 8 6 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 6 7 ar 6 3 2 ar 7 3 1 1 8 7 2 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 @MOLECULE FDBF05871 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4650 -4.3430 -0.7440 C.3 1 UNK 0.0625 2 Cl 4.0560 -5.0410 -0.2630 Cl 1 UNK -0.1199 3 C1 1.4120 -4.7020 0.3060 C.3 1 UNK -0.0217 4 N 0.0930 -4.2370 -0.1430 N.4 1 UNK 0.2194 5 H 2.1728 -4.7418 -1.6929 H 1 UNK 0.0482 6 H1 2.5494 -3.2787 -0.8150 H 1 UNK 0.0482 7 H2 1.6591 -4.2308 1.2343 H 1 UNK 0.0825 8 H3 1.3892 -5.7634 0.4392 H 1 UNK 0.0825 9 H4 0.1144 -3.2252 -0.2701 H 1 UNK 0.1994 10 H5 -0.6086 -4.4769 0.5574 H 1 UNK 0.1994 11 H6 -0.1426 -4.6860 -1.0280 H 1 UNK 0.1994 @BOND 1 1 2 1 2 1 3 1 3 4 3 1 4 1 5 1 5 1 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 4 11 1 @MOLECULE FDBF05872 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4650 -4.3430 -0.7440 C.3 1 UNK 0.0625 2 Cl 4.0560 -5.0410 -0.2630 Cl 1 UNK -0.1199 3 C1 1.4120 -4.7020 0.3060 C.3 1 UNK -0.0202 4 N 0.0930 -4.2370 -0.1430 N.4 1 UNK 0.2256 5 C2 -0.9820 -5.0130 0.4880 C.3 1 UNK -0.0448 6 H 2.1728 -4.7418 -1.6929 H 1 UNK 0.0482 7 H1 2.5494 -3.2787 -0.8150 H 1 UNK 0.0482 8 H2 1.6591 -4.2308 1.2343 H 1 UNK 0.0825 9 H3 1.3892 -5.7634 0.4392 H 1 UNK 0.0825 10 H4 0.0295 -4.3415 -1.1556 H 1 UNK 0.2011 11 H5 -0.0140 -3.2581 0.1229 H 1 UNK 0.2011 12 H6 -0.8834 -6.0437 0.2183 H 1 UNK 0.0777 13 H7 -1.9300 -4.6460 0.1541 H 1 UNK 0.0777 14 H8 -0.9159 -4.9147 1.5514 H 1 UNK 0.0777 @BOND 1 1 2 1 2 1 3 1 3 4 3 1 4 4 5 1 5 1 6 1 6 1 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 @MOLECULE FDBF05873 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0020 -0.0040 0.0020 C.3 1 UNK 0.1466 2 Cl 0.8460 -0.5860 -1.4810 Cl 1 UNK -0.0982 3 Cl1 0.8740 -0.6010 1.4630 Cl 1 UNK -0.0982 4 C1 -1.4120 -0.5260 0.0130 C.2 1 UNK 0.0742 5 O -2.3110 0.1570 -0.4170 O.co2 1 UNK -0.5471 6 O1 -1.6720 -1.7490 0.5000 O.co2 1 UNK -0.5471 7 H -0.0126 1.0659 0.0074 H 1 UNK 0.0696 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 4 5 ar 5 4 6 ar 6 1 7 1 @MOLECULE FDBF05874 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8231 -0.3102 0.1281 C.3 1 UNK -0.0383 2 C1 2.2779 0.0061 -0.0757 C.ar 1 UNK -0.0320 3 C2 2.7573 1.3236 -0.1064 C.ar 1 UNK 0.0456 4 C3 4.1211 1.5916 -0.2862 C.ar 1 UNK -0.0219 5 C4 5.0304 0.5434 -0.4324 C.ar 1 UNK 0.0346 6 C5 4.5598 -0.7725 -0.3951 C.ar 1 UNK -0.0401 7 C6 3.1990 -1.0397 -0.2173 C.ar 1 UNK -0.0557 8 N 6.4108 0.7271 -0.6147 N.am 1 UNK -0.2880 9 C7 7.1036 1.8999 -0.6873 C.2 1 UNK 0.2041 10 O 8.3176 1.9360 -0.8491 O.2 1 UNK -0.2792 11 Cl 1.6916 2.6727 0.0804 Cl 1 UNK -0.0832 12 H 0.2062 0.2132 -0.6094 H 1 UNK 0.0278 13 H1 0.5114 -0.0236 1.1375 H 1 UNK 0.0278 14 H2 0.6262 -1.3812 0.0091 H 1 UNK 0.0278 15 H3 4.4392 2.6280 -0.3046 H 1 UNK 0.0651 16 H4 5.2443 -1.6111 -0.5028 H 1 UNK 0.0636 17 H5 2.8650 -2.0754 -0.1898 H 1 UNK 0.0621 18 H6 6.9992 -0.0926 -0.7088 H 1 UNK 0.1545 19 H7 6.5048 2.8152 -0.5920 H 1 UNK 0.1255 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 5 8 1 9 8 9 am 10 9 10 2 11 3 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 8 18 1 19 9 19 1 @MOLECULE FDBF05875 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3750 -2.9810 0.7340 C.ar 1 UNK 0.0348 2 C1 -2.4050 -4.2170 0.1020 C.ar 1 UNK -0.0404 3 C2 -3.6140 -4.7860 -0.2450 C.ar 1 UNK -0.0600 4 C3 -4.7990 -4.1170 0.0260 C.ar 1 UNK -0.0616 5 C4 -4.7700 -2.8790 0.6520 C.ar 1 UNK -0.0600 6 C5 -3.5610 -2.3130 1.0050 C.ar 1 UNK -0.0404 7 C6 2.2700 -2.1630 -0.2390 C.3 1 UNK 0.0043 8 N 1.0920 -1.9650 0.6090 N.am 1 UNK -0.2915 9 C7 -0.0650 -2.5890 0.3120 C.2 1 UNK 0.3060 10 O -0.1310 -3.3160 -0.6600 O.2 1 UNK -0.2523 11 N1 -1.1480 -2.4070 1.0930 N.am 1 UNK -0.2693 12 C8 1.1720 -1.0880 1.7800 C.3 1 UNK 0.0043 13 H -1.5233 -4.7104 -0.1084 H 1 UNK 0.0636 14 H1 -3.6364 -5.7090 -0.7060 H 1 UNK 0.0618 15 H2 -5.7023 -4.5404 -0.2381 H 1 UNK 0.0618 16 H3 -5.6514 -2.3816 0.8536 H 1 UNK 0.0618 17 H4 -3.5393 -1.3924 1.4708 H 1 UNK 0.0636 18 H5 2.0253 -2.8296 -1.0394 H 1 UNK 0.0429 19 H6 3.0631 -2.5821 0.3444 H 1 UNK 0.0429 20 H7 2.5821 -1.2219 -0.6414 H 1 UNK 0.0429 21 H8 -1.0772 -1.8709 1.9157 H 1 UNK 0.1564 22 H9 2.1598 -0.6839 1.8561 H 1 UNK 0.0429 23 H10 0.9476 -1.6499 2.6625 H 1 UNK 0.0429 24 H11 0.4670 -0.2897 1.6766 H 1 UNK 0.0429 @BOND 1 10 9 2 2 3 4 ar 3 3 2 ar 4 7 8 1 5 4 5 ar 6 2 1 ar 7 9 8 am 8 9 11 am 9 8 12 1 10 5 6 ar 11 1 6 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 7 19 1 20 7 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBF05876 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3750 -2.9810 0.7340 C.ar 1 UNK 0.0350 2 C1 -2.4050 -4.2170 0.1020 C.ar 1 UNK -0.0370 3 C2 -3.6140 -4.7860 -0.2450 C.ar 1 UNK -0.0184 4 C3 -4.7990 -4.1170 0.0260 C.ar 1 UNK 0.1170 5 C4 -4.7700 -2.8790 0.6520 C.ar 1 UNK -0.0184 6 C5 -3.5610 -2.3130 1.0050 C.ar 1 UNK -0.0370 7 C6 2.2700 -2.1630 -0.2390 C.3 1 UNK 0.0043 8 N 1.0920 -1.9650 0.6090 N.am 1 UNK -0.2915 9 C7 -0.0650 -2.5890 0.3120 C.2 1 UNK 0.3060 10 O -0.1310 -3.3160 -0.6600 O.2 1 UNK -0.2523 11 N1 -1.1480 -2.4070 1.0930 N.am 1 UNK -0.2693 12 C8 1.1720 -1.0880 1.7800 C.3 1 UNK 0.0043 13 O1 -5.9890 -4.6750 -0.3220 O.3 1 UNK -0.5068 14 H -1.5233 -4.7104 -0.1084 H 1 UNK 0.0637 15 H1 -3.6364 -5.7090 -0.7060 H 1 UNK 0.0655 16 H2 -5.6514 -2.3816 0.8536 H 1 UNK 0.0655 17 H3 -3.5393 -1.3924 1.4708 H 1 UNK 0.0637 18 H4 2.0253 -2.8296 -1.0394 H 1 UNK 0.0429 19 H5 3.0631 -2.5821 0.3444 H 1 UNK 0.0429 20 H6 2.5821 -1.2219 -0.6414 H 1 UNK 0.0429 21 H7 -1.0772 -1.8709 1.9157 H 1 UNK 0.1564 22 H8 2.1598 -0.6839 1.8561 H 1 UNK 0.0429 23 H9 0.9476 -1.6499 2.6625 H 1 UNK 0.0429 24 H10 0.4670 -0.2897 1.6766 H 1 UNK 0.0429 25 H11 -6.0087 -5.5110 -0.7447 H 1 UNK 0.2921 @BOND 1 10 9 2 2 13 4 1 3 3 4 ar 4 3 2 ar 5 7 8 1 6 4 5 ar 7 2 1 ar 8 9 8 am 9 9 11 am 10 8 12 1 11 5 6 ar 12 1 6 ar 13 1 11 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 7 20 1 21 11 21 1 22 12 22 1 23 12 23 1 24 12 24 1 25 13 25 1 @MOLECULE FDBF05877 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2700 -2.1630 -0.2390 C.3 1 UNK 0.0043 2 N 1.0920 -1.9650 0.6090 N.am 1 UNK -0.2919 3 C1 -0.0650 -2.5890 0.3120 C.2 1 UNK 0.2991 4 O -0.1310 -3.3160 -0.6600 O.2 1 UNK -0.2529 5 N1 -1.1480 -2.4070 1.0930 N.am 1 UNK -0.3132 6 C2 1.1720 -1.0880 1.7800 C.3 1 UNK 0.0043 7 H 3.0884 -1.5930 0.1486 H 1 UNK 0.0429 8 H1 2.0507 -1.8401 -1.2353 H 1 UNK 0.0429 9 H2 2.5314 -3.2005 -0.2498 H 1 UNK 0.0429 10 H3 -1.0939 -1.8181 1.8801 H 1 UNK 0.1465 11 H4 -1.9933 -2.8629 0.8765 H 1 UNK 0.1465 12 H5 2.1598 -0.6839 1.8561 H 1 UNK 0.0429 13 H6 0.9476 -1.6499 2.6625 H 1 UNK 0.0429 14 H7 0.4670 -0.2897 1.6766 H 1 UNK 0.0429 @BOND 1 1 2 1 2 2 6 1 3 2 3 am 4 3 4 2 5 3 5 am 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 FDBF05878 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3740 0.0100 C.ar 1 UNK -0.0224 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.0850 3 C2 1.2140 -0.6850 -0.0140 C.ar 1 UNK 0.1534 4 C3 2.4120 0.0210 -0.0210 C.ar 1 UNK 0.0850 5 C4 2.4010 1.4000 -0.0130 C.ar 1 UNK -0.0224 6 C5 1.1850 2.0880 0.0020 C.ar 1 UNK 0.0548 7 Cl 3.9220 -0.8340 -0.0400 Cl 1 UNK -0.0797 8 Cl1 -1.4900 -0.8910 0.0110 Cl 1 UNK -0.0797 9 O 1.2280 -2.0420 -0.0220 O.3 1 UNK -0.5038 10 C6 1.1700 3.5190 0.0090 C.1 1 UNK 0.0992 11 N 1.1580 4.6550 0.0150 N.1 1 UNK -0.1909 12 H -0.9174 1.8782 0.0219 H 1 UNK 0.0646 13 H1 3.2904 1.9235 -0.0181 H 1 UNK 0.0646 14 H2 0.4214 -2.5189 -0.0173 H 1 UNK 0.2923 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 3 9 1 7 4 5 ar 8 4 7 1 9 5 6 ar 10 6 10 1 11 10 11 3 12 1 12 1 13 5 13 1 14 9 14 1 @MOLECULE FDBF05879 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9350 -1.0350 2.2330 N.am 1 UNK -0.3341 2 C -4.5460 0.0910 1.7150 C.2 1 UNK 0.1247 3 O -3.7470 0.9190 2.4220 O.co2 1 UNK -0.5318 4 O1 -4.9410 0.4330 0.4700 O.co2 1 UNK -0.5318 5 C1 -5.8010 -1.9330 1.4660 C.3 1 UNK -0.0014 6 H -4.6477 -1.2846 3.1410 H 1 UNK 0.1468 7 H1 -6.0073 -1.4991 0.5099 H 1 UNK 0.0425 8 H2 -6.7187 -2.0820 1.9956 H 1 UNK 0.0425 9 H3 -5.3097 -2.8740 1.3320 H 1 UNK 0.0425 @BOND 1 4 2 ar 2 5 1 1 3 2 1 am 4 2 3 ar 5 1 6 1 6 5 7 1 7 5 8 1 8 5 9 1 @MOLECULE FDBF05880 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.1140 -2.1460 2.2240 C.3 1 UNK 0.0226 2 Cl -7.9410 -0.5600 2.4500 Cl 1 UNK -0.1254 3 C1 -3.8520 -3.0840 0.4110 C.3 1 UNK -0.0652 4 C2 -5.0990 -3.2790 1.2750 C.3 1 UNK -0.0548 5 C3 -5.8010 -1.9330 1.4660 C.3 1 UNK -0.0398 6 H -6.9077 -2.5801 3.1799 H 1 UNK 0.0429 7 H1 -7.7471 -2.8019 1.6638 H 1 UNK 0.0429 8 H2 -3.3603 -4.0248 0.2769 H 1 UNK 0.0230 9 H3 -3.1866 -2.3996 0.8944 H 1 UNK 0.0230 10 H4 -4.1367 -2.6912 -0.5427 H 1 UNK 0.0230 11 H5 -4.8145 -3.6717 2.2288 H 1 UNK 0.0263 12 H6 -5.7646 -3.9637 0.7922 H 1 UNK 0.0263 13 H7 -6.0073 -1.4994 0.5098 H 1 UNK 0.0276 14 H8 -5.1681 -1.2766 2.0259 H 1 UNK 0.0276 @BOND 1 3 4 1 2 4 5 1 3 5 1 1 4 1 2 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 @MOLECULE FDBF05881 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.9350 -1.0350 2.2330 N.am 1 UNK -0.3311 2 C -4.5460 0.0910 1.7150 C.2 1 UNK 0.1249 3 O -3.7470 0.9190 2.4220 O.co2 1 UNK -0.5318 4 O1 -4.9410 0.4330 0.4700 O.co2 1 UNK -0.5318 5 C1 -3.8520 -3.0840 0.4110 C.3 1 UNK -0.0639 6 C2 -5.0990 -3.2790 1.2750 C.3 1 UNK -0.0403 7 C3 -5.8010 -1.9330 1.4660 C.3 1 UNK 0.0099 8 H -4.6477 -1.2846 3.1410 H 1 UNK 0.1471 9 H1 -3.3603 -4.0248 0.2769 H 1 UNK 0.0230 10 H2 -3.1866 -2.3996 0.8944 H 1 UNK 0.0230 11 H3 -4.1367 -2.6912 -0.5427 H 1 UNK 0.0230 12 H4 -4.8145 -3.6717 2.2288 H 1 UNK 0.0278 13 H5 -5.7646 -3.9637 0.7922 H 1 UNK 0.0278 14 H6 -6.7189 -2.0815 1.9954 H 1 UNK 0.0461 15 H7 -6.0067 -1.4993 0.5097 H 1 UNK 0.0461 @BOND 1 5 6 1 2 4 2 ar 3 6 7 1 4 7 1 1 5 2 1 am 6 2 3 ar 7 1 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 @MOLECULE FDBF05882 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.1140 -2.1460 2.2240 C.3 1 UNK 0.0381 2 Cl -7.9410 -0.5600 2.4500 Cl 1 UNK -0.1238 3 N -4.9350 -1.0350 2.2330 N.am 1 UNK -0.3299 4 C1 -4.5460 0.0910 1.7150 C.2 1 UNK 0.1250 5 O -3.7470 0.9190 2.4220 O.co2 1 UNK -0.5318 6 O1 -4.9410 0.4330 0.4700 O.co2 1 UNK -0.5318 7 C2 -5.8010 -1.9330 1.4660 C.3 1 UNK 0.0236 8 H -6.9077 -2.5801 3.1799 H 1 UNK 0.0445 9 H1 -7.7471 -2.8019 1.6638 H 1 UNK 0.0445 10 H2 -4.6477 -1.2846 3.1410 H 1 UNK 0.1472 11 H3 -6.0074 -1.4991 0.5099 H 1 UNK 0.0473 12 H4 -5.3097 -2.8741 1.3319 H 1 UNK 0.0473 @BOND 1 6 4 ar 2 7 1 1 3 7 3 1 4 4 3 am 5 4 5 ar 6 1 2 1 7 1 8 1 8 1 9 1 9 3 10 1 10 7 11 1 11 7 12 1 @MOLECULE FDBF05883 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.1140 -2.1460 2.2240 C.3 1 UNK 0.0409 2 Cl -7.9410 -0.5600 2.4500 Cl 1 UNK -0.1235 3 N -4.9350 -1.0350 2.2330 N.am 1 UNK -0.3271 4 C1 -4.5460 0.0910 1.7150 C.2 1 UNK 0.1252 5 O -3.7470 0.9190 2.4220 O.co2 1 UNK -0.5318 6 O1 -4.9410 0.4330 0.4700 O.co2 1 UNK -0.5318 7 C2 -3.8520 -3.0840 0.4110 C.3 1 UNK -0.0636 8 C3 -5.0990 -3.2790 1.2750 C.3 1 UNK -0.0363 9 C4 -5.8010 -1.9330 1.4660 C.3 1 UNK 0.0348 10 H -6.9077 -2.5801 3.1799 H 1 UNK 0.0448 11 H1 -7.7471 -2.8019 1.6638 H 1 UNK 0.0448 12 H2 -4.6477 -1.2846 3.1410 H 1 UNK 0.1475 13 H3 -3.3603 -4.0248 0.2769 H 1 UNK 0.0230 14 H4 -3.1866 -2.3996 0.8944 H 1 UNK 0.0230 15 H5 -4.1367 -2.6912 -0.5427 H 1 UNK 0.0230 16 H6 -4.8145 -3.6717 2.2288 H 1 UNK 0.0281 17 H7 -5.7646 -3.9637 0.7922 H 1 UNK 0.0281 18 H8 -6.0069 -1.4991 0.5098 H 1 UNK 0.0509 @BOND 1 7 8 1 2 6 4 ar 3 8 9 1 4 9 1 1 5 9 3 1 6 4 3 am 7 4 5 ar 8 1 2 1 9 1 10 1 10 1 11 1 11 3 12 1 12 7 13 1 13 7 14 1 14 7 15 1 15 8 16 1 16 8 17 1 17 9 18 1 @MOLECULE FDBF05884 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0470 1.5750 -0.3390 C.3 1 UNK -0.0279 2 C1 0.0650 0.0500 -0.3890 C.3 1 UNK 0.0991 3 C2 1.2570 -0.4020 0.4570 C.3 1 UNK -0.0279 4 O -1.1340 -0.5330 0.1280 O.3 1 UNK -0.4478 5 C3 -1.4960 -1.7330 -0.3720 C.2 1 UNK 0.3979 6 N -0.7610 -2.3100 -1.2870 N.am 1 UNK -0.2950 7 O1 -2.6170 -2.3380 0.0730 O.2 1 UNK -0.2267 8 H -0.8806 1.8910 -0.9307 H 1 UNK 0.0265 9 H1 0.8504 2.0114 -0.7253 H 1 UNK 0.0265 10 H2 -0.1890 1.8892 0.6739 H 1 UNK 0.0265 11 H3 0.2068 -0.2641 -1.4020 H 1 UNK 0.0729 12 H4 1.1150 -0.0879 1.4699 H 1 UNK 0.0265 13 H5 2.1544 0.0343 0.0707 H 1 UNK 0.0265 14 H6 1.3352 -1.4686 0.4220 H 1 UNK 0.0265 15 H7 -1.0258 -3.1855 -1.6512 H 1 UNK 0.1482 16 H8 0.0571 -1.8689 -1.6116 H 1 UNK 0.1482 @BOND 1 6 5 am 2 2 1 1 3 2 4 1 4 2 3 1 5 5 7 2 6 5 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 6 15 1 15 6 16 1 @MOLECULE FDBF05885 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0450 1.9260 -4.4810 C.ar 1 UNK 0.0988 2 C1 -1.1360 2.4640 -3.8220 C.ar 1 UNK 0.0653 3 C2 -1.1500 3.8080 -3.4920 C.ar 1 UNK -0.0415 4 C3 -0.0800 4.6140 -3.8320 C.ar 1 UNK -0.0603 5 C4 1.0070 4.0760 -4.4960 C.ar 1 UNK -0.0599 6 C5 1.0240 2.7330 -4.8200 C.ar 1 UNK -0.0358 7 Cl -2.4800 1.4510 -3.3950 Cl 1 UNK -0.0816 8 S -0.0240 0.2130 -4.8950 S.3 1 UNK -0.0670 9 O 1.2270 -0.0320 -5.5240 O.3 1 UNK -0.2764 10 O1 -1.2720 -0.0660 -5.5130 O.3 1 UNK -0.2764 11 H -1.9593 4.2083 -2.9921 H 1 UNK 0.0633 12 H1 -0.0923 5.6172 -3.5903 H 1 UNK 0.0618 13 H2 1.8060 4.6779 -4.7497 H 1 UNK 0.0618 14 H3 1.8357 2.3324 -5.3156 H 1 UNK 0.0637 15 H4 1.2864 -0.9679 -5.7721 H 1 UNK 0.2421 16 H5 -1.3079 -1.0032 -5.7604 H 1 UNK 0.2421 @BOND 1 9 8 1 2 10 8 1 3 8 1 1 4 6 5 ar 5 6 1 ar 6 5 4 ar 7 1 2 ar 8 4 3 ar 9 2 3 ar 10 2 7 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 9 15 1 16 10 16 1 @MOLECULE FDBF05886 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1680 -0.8580 1.2820 O.3 1 UNK -0.4609 2 C -1.4560 -1.9470 0.5400 C.2 1 UNK 0.3500 3 O1 -0.6720 -2.3310 -0.3070 O.2 1 UNK -0.2440 4 C1 -2.7120 -2.6670 0.7530 C.2 1 UNK 0.1177 5 C2 -3.0000 -3.7570 0.0110 C.2 1 UNK -0.0733 6 Cl -3.8310 -2.1200 1.9620 Cl 1 UNK -0.0768 7 C3 0.2260 0.9990 1.9520 C.3 1 UNK -0.0306 8 C4 0.0760 -0.2050 1.0200 C.3 1 UNK 0.0900 9 H -2.3348 -4.0823 -0.7078 H 1 UNK 0.0551 10 H1 -3.8854 -4.2651 0.1625 H 1 UNK 0.0551 11 H2 1.1573 1.4880 1.7559 H 1 UNK 0.0262 12 H3 0.2044 0.6676 2.9691 H 1 UNK 0.0262 13 H4 -0.5788 1.6835 1.7827 H 1 UNK 0.0262 14 H5 0.0976 0.1264 0.0028 H 1 UNK 0.0695 15 H6 0.8808 -0.8895 1.1892 H 1 UNK 0.0695 @BOND 1 3 2 2 2 5 4 2 3 2 4 1 4 2 1 1 5 4 6 1 6 8 1 1 7 8 7 1 8 5 9 1 9 5 10 1 10 7 11 1 11 7 12 1 12 7 13 1 13 8 14 1 14 8 15 1 @MOLECULE FDBF05887 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3250 -4.3890 0.1150 C.ar 1 UNK -0.0053 2 C1 -4.4520 -5.7770 -0.0050 C.ar 1 UNK 0.0481 3 C2 -5.6970 -6.3670 0.1000 C.ar 1 UNK -0.0428 4 C3 -6.8190 -5.5880 0.3110 C.ar 1 UNK -0.0603 5 C4 -6.7040 -4.2080 0.4260 C.ar 1 UNK -0.0611 6 C5 -5.4620 -3.6050 0.3290 C.ar 1 UNK -0.0532 7 Cl -3.0460 -6.7600 -0.2710 Cl 1 UNK -0.0829 8 O -1.1680 -0.8580 1.2820 O.co2 1 UNK -0.5437 9 C6 -1.4560 -1.9470 0.5400 C.2 1 UNK 0.0828 10 O1 -0.6720 -2.3310 -0.3070 O.co2 1 UNK -0.5437 11 C7 -2.7120 -2.6670 0.7530 C.2 1 UNK 0.0639 12 C8 -3.0000 -3.7570 0.0110 C.2 1 UNK -0.0331 13 Cl1 -3.8310 -2.1200 1.9620 Cl 1 UNK -0.0817 14 H -5.7893 -7.3918 0.0207 H 1 UNK 0.0632 15 H1 -7.7470 -6.0336 0.3835 H 1 UNK 0.0618 16 H2 -7.5456 -3.6321 0.5839 H 1 UNK 0.0618 17 H3 -5.3758 -2.5802 0.4144 H 1 UNK 0.0624 18 H4 -2.2910 -4.1473 -0.6293 H 1 UNK 0.0639 @BOND 1 10 9 ar 2 7 2 1 3 2 3 ar 4 2 1 ar 5 12 1 1 6 12 11 2 7 3 4 ar 8 1 6 ar 9 4 5 ar 10 6 5 ar 11 9 11 1 12 9 8 ar 13 11 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 6 17 1 18 12 18 1 @MOLECULE FDBF05888 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1680 -0.8580 1.2820 O.co2 1 UNK -0.5438 2 C -1.4560 -1.9470 0.5400 C.2 1 UNK 0.0823 3 O1 -0.6720 -2.3310 -0.3070 O.co2 1 UNK -0.5438 4 C1 -2.7120 -2.6670 0.7530 C.2 1 UNK 0.0562 5 C2 -3.0000 -3.7570 0.0110 C.2 1 UNK -0.0785 6 Cl -3.8310 -2.1200 1.9620 Cl 1 UNK -0.0823 7 H -2.3348 -4.0823 -0.7078 H 1 UNK 0.0550 8 H1 -3.8854 -4.2651 0.1625 H 1 UNK 0.0550 @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 FDBF05889 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -7.8480 -3.4250 0.6410 N.am 1 UNK -0.2488 2 C -9.1050 -3.9000 0.7520 C.2 1 UNK 0.2469 3 C1 -10.0100 -2.7610 0.9750 C.2 1 UNK 0.0228 4 C2 -9.2500 -1.6500 0.9770 C.2 1 UNK 0.0228 5 C3 -7.8590 -2.0820 0.7620 C.2 1 UNK 0.2469 6 O -6.8880 -1.3540 0.7040 O.2 1 UNK -0.2701 7 C4 -9.7830 -0.2550 1.1670 C.3 1 UNK -0.0223 8 C5 -11.3000 -0.2830 0.9370 C.3 1 UNK -0.0486 9 C6 -11.9220 -1.4160 1.7580 C.3 1 UNK -0.0486 10 C7 -11.5040 -2.7680 1.1650 C.3 1 UNK -0.0223 11 O1 -9.4330 -5.0670 0.6870 O.2 1 UNK -0.2701 12 H -7.0447 -3.9748 0.4940 H 1 UNK 0.1581 13 H1 -9.3226 0.4071 0.4637 H 1 UNK 0.0315 14 H2 -9.5665 0.0907 2.1562 H 1 UNK 0.0315 15 H3 -11.5000 -0.4443 -0.1017 H 1 UNK 0.0269 16 H4 -11.7234 0.6512 1.2418 H 1 UNK 0.0269 17 H5 -12.9883 -1.3303 1.7333 H 1 UNK 0.0269 18 H6 -11.5817 -1.3506 2.7703 H 1 UNK 0.0269 19 H7 -11.7798 -3.5567 1.8334 H 1 UNK 0.0315 20 H8 -11.9936 -2.9256 0.2267 H 1 UNK 0.0315 @BOND 1 1 2 am 2 1 5 am 3 2 3 1 4 2 11 2 5 3 4 2 6 3 10 1 7 4 5 1 8 4 7 1 9 5 6 2 10 7 8 1 11 8 9 1 12 9 10 1 13 1 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 FDBF05890 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0160 -2.9540 -3.5640 O.3 1 UNK -0.3889 2 C 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0620 3 C1 0.8180 -2.0450 -1.4050 C.3 1 UNK 0.0022 4 C2 1.0510 -2.2160 -2.9640 C.3 1 UNK 0.0862 5 C3 1.0470 -0.7390 -3.4590 C.3 1 UNK 0.0930 6 C4 2.4000 -0.1370 -2.9720 C.3 1 UNK -0.0192 7 C5 2.1720 0.0290 -1.4480 C.3 1 UNK -0.0238 8 O1 0.0920 -0.1280 -2.5290 O.3 1 UNK -0.3678 9 C6 0.7410 -0.5450 -4.9460 C.3 1 UNK -0.0334 10 H 0.1490 -3.0451 -4.5155 H 1 UNK 0.2099 11 H1 0.2456 -0.1623 -0.3572 H 1 UNK 0.0597 12 H2 1.6410 -2.4363 -0.8442 H 1 UNK 0.0316 13 H3 -0.0400 -2.5686 -1.0382 H 1 UNK 0.0316 14 H4 1.9433 -2.7535 -3.2087 H 1 UNK 0.0623 15 H5 2.5921 0.8067 -3.4382 H 1 UNK 0.0294 16 H6 3.2459 -0.7475 -3.2102 H 1 UNK 0.0294 17 H7 2.2521 1.0552 -1.1559 H 1 UNK 0.0291 18 H8 2.8925 -0.4920 -0.8527 H 1 UNK 0.0291 19 H9 1.4956 -1.0276 -5.5313 H 1 UNK 0.0258 20 H10 0.7271 0.5004 -5.1739 H 1 UNK 0.0258 21 H11 -0.2136 -0.9721 -5.1724 H 1 UNK 0.0258 @BOND 1 9 5 1 2 1 4 1 3 5 6 1 4 5 4 1 5 5 8 1 6 6 7 1 7 4 3 1 8 8 2 1 9 7 2 1 10 3 2 1 11 1 10 1 12 2 11 1 13 3 12 1 14 3 13 1 15 4 14 1 16 6 15 1 17 6 16 1 18 7 17 1 19 7 18 1 20 9 19 1 21 9 20 1 22 9 21 1 @MOLECULE FDBF05891 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9220 -5.0200 -4.3760 C.ar 1 UNK -0.0475 2 C1 -0.8830 -6.3750 -4.6450 C.ar 1 UNK -0.0475 3 C2 -1.9730 -6.9960 -5.2250 C.ar 1 UNK -0.0586 4 C3 -3.0990 -6.2600 -5.5450 C.ar 1 UNK -0.0615 5 C4 -3.1350 -4.9040 -5.2800 C.ar 1 UNK -0.0615 6 C5 -2.0470 -4.2840 -4.6960 C.ar 1 UNK -0.0586 7 C6 0.3440 -7.1780 -4.2960 C.3 1 UNK -0.0395 8 C7 0.2650 -4.3440 -3.7390 C.3 1 UNK -0.0395 9 H -1.9465 -8.0092 -5.4193 H 1 UNK 0.0620 10 H1 -3.9117 -6.7228 -5.9813 H 1 UNK 0.0618 11 H2 -3.9751 -4.3542 -5.5185 H 1 UNK 0.0618 12 H3 -2.0745 -3.2714 -4.4988 H 1 UNK 0.0620 13 H4 0.1928 -8.1998 -4.5751 H 1 UNK 0.0278 14 H5 0.5214 -7.1185 -3.2425 H 1 UNK 0.0278 15 H6 1.1887 -6.7856 -4.8227 H 1 UNK 0.0278 16 H7 0.0546 -3.3032 -3.6076 H 1 UNK 0.0278 17 H8 1.1214 -4.4578 -4.3702 H 1 UNK 0.0278 18 H9 0.4616 -4.7911 -2.7870 H 1 UNK 0.0278 @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 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 16 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF05892 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0160 -2.9540 -3.5640 O.3 1 UNK -0.3889 2 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0600 3 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0174 4 C2 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0600 5 C3 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0752 6 C4 0.8180 -2.0450 -1.4050 C.3 1 UNK 0.0053 7 C5 1.0510 -2.2160 -2.9640 C.3 1 UNK 0.0865 8 C6 1.0470 -0.7390 -3.4590 C.3 1 UNK 0.0934 9 C7 2.4000 -0.1370 -2.9720 C.3 1 UNK -0.0189 10 C8 2.1720 0.0290 -1.4480 C.3 1 UNK -0.0207 11 O1 0.0920 -0.1280 -2.5290 O.3 1 UNK -0.3643 12 C9 0.7410 -0.5450 -4.9460 C.3 1 UNK -0.0334 13 H 0.1490 -3.0451 -4.5155 H 1 UNK 0.2099 14 H1 0.9848 1.8965 0.0023 H 1 UNK 0.0233 15 H2 -0.5199 1.8712 0.8902 H 1 UNK 0.0233 16 H3 -0.5366 1.8801 -0.8570 H 1 UNK 0.0233 17 H4 0.5195 -0.3583 0.8689 H 1 UNK 0.0323 18 H5 -1.9507 -0.1798 -0.8539 H 1 UNK 0.0233 19 H6 -1.9339 -0.1890 0.8933 H 1 UNK 0.0233 20 H7 -1.4181 -1.6039 0.0072 H 1 UNK 0.0233 21 H8 1.6410 -2.4363 -0.8442 H 1 UNK 0.0319 22 H9 -0.0400 -2.5686 -1.0382 H 1 UNK 0.0319 23 H10 1.9433 -2.7535 -3.2087 H 1 UNK 0.0623 24 H11 2.5921 0.8067 -3.4382 H 1 UNK 0.0295 25 H12 3.2459 -0.7475 -3.2102 H 1 UNK 0.0295 26 H13 2.2521 1.0552 -1.1559 H 1 UNK 0.0294 27 H14 2.8925 -0.4920 -0.8527 H 1 UNK 0.0294 28 H15 1.4956 -1.0276 -5.5313 H 1 UNK 0.0258 29 H16 0.7271 0.5004 -5.1739 H 1 UNK 0.0258 30 H17 -0.2136 -0.9721 -5.1724 H 1 UNK 0.0258 @BOND 1 12 8 1 2 1 7 1 3 8 9 1 4 8 7 1 5 8 11 1 6 9 10 1 7 7 6 1 8 11 5 1 9 10 5 1 10 6 5 1 11 5 3 1 12 3 2 1 13 3 4 1 14 1 13 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 4 20 1 22 6 21 1 23 6 22 1 24 7 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 @MOLECULE FDBF05893 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0160 -2.9540 -3.5640 O.3 1 UNK -0.3768 2 C 0.2650 -4.3440 -3.7390 C.3 1 UNK 0.0369 3 C1 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0620 4 C2 0.8180 -2.0450 -1.4050 C.3 1 UNK 0.0025 5 C3 1.0510 -2.2160 -2.9640 C.3 1 UNK 0.0893 6 C4 1.0470 -0.7390 -3.4590 C.3 1 UNK 0.0932 7 C5 2.4000 -0.1370 -2.9720 C.3 1 UNK -0.0192 8 C6 2.1720 0.0290 -1.4480 C.3 1 UNK -0.0238 9 O1 0.0920 -0.1280 -2.5290 O.3 1 UNK -0.3678 10 C7 0.7410 -0.5450 -4.9460 C.3 1 UNK -0.0334 11 H -0.5776 -4.8240 -4.1912 H 1 UNK 0.0524 12 H1 0.4614 -4.7908 -2.7868 H 1 UNK 0.0524 13 H2 1.1216 -4.4580 -4.3700 H 1 UNK 0.0524 14 H3 0.2456 -0.1623 -0.3572 H 1 UNK 0.0597 15 H4 1.6410 -2.4363 -0.8442 H 1 UNK 0.0316 16 H5 -0.0400 -2.5686 -1.0382 H 1 UNK 0.0316 17 H6 1.9433 -2.7535 -3.2087 H 1 UNK 0.0625 18 H7 2.5921 0.8067 -3.4382 H 1 UNK 0.0294 19 H8 3.2459 -0.7475 -3.2102 H 1 UNK 0.0294 20 H9 2.2521 1.0552 -1.1559 H 1 UNK 0.0291 21 H10 2.8925 -0.4920 -0.8527 H 1 UNK 0.0291 22 H11 1.4956 -1.0276 -5.5313 H 1 UNK 0.0258 23 H12 0.7271 0.5004 -5.1739 H 1 UNK 0.0258 24 H13 -0.2136 -0.9721 -5.1724 H 1 UNK 0.0258 @BOND 1 10 6 1 2 2 1 1 3 1 5 1 4 6 7 1 5 6 5 1 6 6 9 1 7 7 8 1 8 5 4 1 9 9 3 1 10 8 3 1 11 4 3 1 12 2 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 7 18 1 20 7 19 1 21 8 20 1 22 8 21 1 23 10 22 1 24 10 23 1 25 10 24 1 @MOLECULE FDBF05894 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9220 -5.0200 -4.3760 C.ar 1 UNK -0.0193 2 C1 -0.8830 -6.3750 -4.6450 C.ar 1 UNK -0.0451 3 C2 -1.9730 -6.9960 -5.2250 C.ar 1 UNK -0.0585 4 C3 -3.0990 -6.2600 -5.5450 C.ar 1 UNK -0.0615 5 C4 -3.1350 -4.9040 -5.2800 C.ar 1 UNK -0.0614 6 C5 -2.0470 -4.2840 -4.6960 C.ar 1 UNK -0.0561 7 C6 0.3440 -7.1780 -4.2960 C.3 1 UNK -0.0394 8 O -0.0160 -2.9540 -3.5640 O.3 1 UNK -0.3904 9 C7 0.2650 -4.3440 -3.7390 C.3 1 UNK 0.0695 10 H -1.9465 -8.0092 -5.4193 H 1 UNK 0.0620 11 H1 -3.9117 -6.7228 -5.9813 H 1 UNK 0.0618 12 H2 -3.9751 -4.3542 -5.5185 H 1 UNK 0.0618 13 H3 -2.0745 -3.2714 -4.4988 H 1 UNK 0.0621 14 H4 0.1928 -8.1998 -4.5751 H 1 UNK 0.0278 15 H5 0.5214 -7.1185 -3.2425 H 1 UNK 0.0278 16 H6 1.1887 -6.7856 -4.8227 H 1 UNK 0.0278 17 H7 0.7478 -2.5188 -3.1540 H 1 UNK 0.2098 18 H8 1.1215 -4.4581 -4.3700 H 1 UNK 0.0607 19 H9 0.4615 -4.7909 -2.7869 H 1 UNK 0.0607 @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 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 9 18 1 19 9 19 1 @MOLECULE FDBF05895 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0160 -2.9540 -3.5640 O.3 1 UNK -0.3768 2 C 0.2650 -4.3440 -3.7390 C.3 1 UNK 0.0369 3 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0600 4 C2 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0174 5 C3 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0600 6 C4 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0752 7 C5 0.8180 -2.0450 -1.4050 C.3 1 UNK 0.0056 8 C6 1.0510 -2.2160 -2.9640 C.3 1 UNK 0.0896 9 C7 1.0470 -0.7390 -3.4590 C.3 1 UNK 0.0936 10 C8 2.4000 -0.1370 -2.9720 C.3 1 UNK -0.0189 11 C9 2.1720 0.0290 -1.4480 C.3 1 UNK -0.0207 12 O1 0.0920 -0.1280 -2.5290 O.3 1 UNK -0.3643 13 C10 0.7410 -0.5450 -4.9460 C.3 1 UNK -0.0333 14 H -0.5776 -4.8240 -4.1912 H 1 UNK 0.0524 15 H1 0.4614 -4.7908 -2.7868 H 1 UNK 0.0524 16 H2 1.1216 -4.4580 -4.3700 H 1 UNK 0.0524 17 H3 0.9848 1.8965 0.0023 H 1 UNK 0.0233 18 H4 -0.5199 1.8712 0.8902 H 1 UNK 0.0233 19 H5 -0.5366 1.8801 -0.8570 H 1 UNK 0.0233 20 H6 0.5195 -0.3583 0.8689 H 1 UNK 0.0323 21 H7 -1.9507 -0.1798 -0.8539 H 1 UNK 0.0233 22 H8 -1.9339 -0.1890 0.8933 H 1 UNK 0.0233 23 H9 -1.4181 -1.6039 0.0072 H 1 UNK 0.0233 24 H10 1.6410 -2.4363 -0.8442 H 1 UNK 0.0319 25 H11 -0.0400 -2.5686 -1.0382 H 1 UNK 0.0319 26 H12 1.9433 -2.7535 -3.2087 H 1 UNK 0.0625 27 H13 2.5921 0.8067 -3.4382 H 1 UNK 0.0295 28 H14 3.2459 -0.7475 -3.2102 H 1 UNK 0.0295 29 H15 2.2521 1.0552 -1.1559 H 1 UNK 0.0294 30 H16 2.8925 -0.4920 -0.8527 H 1 UNK 0.0294 31 H17 1.4956 -1.0276 -5.5313 H 1 UNK 0.0258 32 H18 0.7271 0.5004 -5.1739 H 1 UNK 0.0258 33 H19 -0.2136 -0.9721 -5.1724 H 1 UNK 0.0258 @BOND 1 13 9 1 2 2 1 1 3 1 8 1 4 9 10 1 5 9 8 1 6 9 12 1 7 10 11 1 8 8 7 1 9 12 6 1 10 11 6 1 11 7 6 1 12 6 4 1 13 4 3 1 14 4 5 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 5 23 1 25 7 24 1 26 7 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 13 32 1 34 13 33 1 @MOLECULE FDBF05896 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0596 2 C1 0.8180 -2.0450 -1.4050 C.3 1 UNK -0.0240 3 C2 1.0510 -2.2160 -2.9640 C.3 1 UNK -0.0217 4 C3 1.0470 -0.7390 -3.4590 C.3 1 UNK 0.0673 5 C4 2.4000 -0.1370 -2.9720 C.3 1 UNK -0.0217 6 C5 2.1720 0.0290 -1.4480 C.3 1 UNK -0.0240 7 O 0.0920 -0.1280 -2.5290 O.3 1 UNK -0.3704 8 C6 0.7410 -0.5450 -4.9460 C.3 1 UNK -0.0358 9 H 0.2456 -0.1623 -0.3572 H 1 UNK 0.0596 10 H1 -0.0863 -2.5241 -1.0927 H 1 UNK 0.0291 11 H2 1.5859 -2.4859 -0.8043 H 1 UNK 0.0291 12 H3 0.2608 -2.7789 -3.4153 H 1 UNK 0.0294 13 H4 1.9453 -2.7497 -3.2095 H 1 UNK 0.0294 14 H5 2.5921 0.8067 -3.4382 H 1 UNK 0.0294 15 H6 3.2459 -0.7475 -3.2102 H 1 UNK 0.0294 16 H7 2.8705 -0.5568 -0.8878 H 1 UNK 0.0291 17 H8 2.3071 1.0340 -1.1065 H 1 UNK 0.0291 18 H9 1.4956 -1.0276 -5.5313 H 1 UNK 0.0257 19 H10 0.7271 0.5004 -5.1739 H 1 UNK 0.0257 20 H11 -0.2136 -0.9721 -5.1724 H 1 UNK 0.0257 @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 4 8 1 8 4 7 1 9 5 6 1 10 1 9 1 11 2 10 1 12 2 11 1 13 3 12 1 14 3 13 1 15 5 14 1 16 5 15 1 17 6 16 1 18 6 17 1 19 8 18 1 20 8 19 1 21 8 20 1 @MOLECULE FDBF05897 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9530 -3.8850 -1.0460 C.ar 1 UNK 0.1205 2 C1 -2.2440 -4.3890 -1.1130 C.ar 1 UNK -0.0199 3 C2 -2.4560 -5.7530 -1.0460 C.ar 1 UNK -0.0583 4 C3 -1.3840 -6.6140 -0.9000 C.ar 1 UNK -0.0615 5 C4 -0.0970 -6.1130 -0.8270 C.ar 1 UNK -0.0583 6 C5 0.1210 -4.7510 -0.9000 C.ar 1 UNK -0.0199 7 C6 0.6130 -2.0970 -1.0410 C.3 1 UNK 0.0868 8 O -0.7420 -2.5450 -1.1170 O.3 1 UNK -0.4922 9 C7 0.6520 -0.5700 -1.1380 C.3 1 UNK -0.0307 10 H -3.0450 -3.7460 -1.2128 H 1 UNK 0.0654 11 H1 -3.4152 -6.1292 -1.1050 H 1 UNK 0.0619 12 H2 -1.5445 -7.6320 -0.8454 H 1 UNK 0.0618 13 H3 0.7015 -6.7576 -0.7178 H 1 UNK 0.0619 14 H4 1.0817 -4.3780 -0.8460 H 1 UNK 0.0654 15 H5 1.0391 -2.4062 -0.1095 H 1 UNK 0.0694 16 H6 1.1742 -2.5200 -1.8479 H 1 UNK 0.0694 17 H7 0.0909 -0.1469 -0.3311 H 1 UNK 0.0262 18 H8 0.2259 -0.2608 -2.0695 H 1 UNK 0.0262 19 H9 1.6665 -0.2348 -1.0812 H 1 UNK 0.0262 @BOND 1 9 7 1 2 8 1 1 3 8 7 1 4 2 1 ar 5 2 3 ar 6 1 6 ar 7 3 4 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 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF05898 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5320 1.8000 0.3360 C.3 1 UNK -0.0464 2 C1 0.0230 0.3870 0.0480 C.3 1 UNK 0.0250 3 N 0.5080 -0.5400 1.0810 N.am 1 UNK -0.2802 4 C2 1.3140 -1.5920 0.4280 C.3 1 UNK 0.0250 5 C3 1.8060 -0.9530 -0.8940 C.3 1 UNK -0.0328 6 C4 0.5750 -0.1040 -1.3070 C.3 1 UNK -0.0328 7 C5 2.5040 -1.9780 1.3080 C.3 1 UNK -0.0464 8 C6 0.2580 -0.4440 2.4260 C.2 1 UNK 0.3001 9 N1 -0.4750 0.5390 2.8870 N.am 1 UNK -0.3132 10 O 0.7670 -1.3620 3.2740 O.2 1 UNK -0.2528 11 H 0.1455 2.1336 1.2763 H 1 UNK 0.0248 12 H1 0.2053 2.4616 -0.4388 H 1 UNK 0.0248 13 H2 1.6014 1.7935 0.3720 H 1 UNK 0.0248 14 H3 -1.0466 0.4129 0.0344 H 1 UNK 0.0498 15 H4 0.7503 -2.4859 0.2603 H 1 UNK 0.0498 16 H5 2.0303 -1.6984 -1.6282 H 1 UNK 0.0284 17 H6 2.7101 -0.3894 -0.7950 H 1 UNK 0.0284 18 H7 0.8655 0.7195 -1.9253 H 1 UNK 0.0284 19 H8 -0.1423 -0.6522 -1.8813 H 1 UNK 0.0284 20 H9 3.0996 -1.1107 1.5030 H 1 UNK 0.0248 21 H10 3.0972 -2.7120 0.8038 H 1 UNK 0.0248 22 H11 2.1477 -2.3813 2.2328 H 1 UNK 0.0248 23 H12 -0.8462 1.2085 2.2680 H 1 UNK 0.1465 24 H13 -0.6547 0.6082 3.8525 H 1 UNK 0.1465 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 8 am 6 4 5 1 7 4 7 1 8 5 6 1 9 8 9 am 10 8 10 2 11 1 11 1 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 7 22 1 23 9 23 1 24 9 24 1 @MOLECULE FDBF05899 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5270 -2.3880 2.5190 C.3 1 UNK 0.0332 2 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0306 3 C2 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0896 4 O 0.7040 -0.4850 1.1780 O.3 1 UNK -0.4651 5 C3 0.8120 -1.8150 1.3230 C.2 1 UNK 0.3039 6 O1 0.3350 -2.5530 0.4930 O.2 1 UNK -0.2512 7 H 1.5131 -3.4565 2.4647 H 1 UNK 0.0342 8 H1 1.0354 -2.0699 3.4146 H 1 UNK 0.0342 9 H2 2.5403 -2.0445 2.5271 H 1 UNK 0.0342 10 H3 -0.5365 1.8801 -0.8570 H 1 UNK 0.0262 11 H4 0.9848 1.8965 0.0024 H 1 UNK 0.0262 12 H5 -0.5199 1.8712 0.8902 H 1 UNK 0.0262 13 H6 0.5029 -0.3491 -0.8783 H 1 UNK 0.0694 14 H7 -1.0019 -0.3743 0.0098 H 1 UNK 0.0694 @BOND 1 3 2 1 2 3 4 1 3 6 5 2 4 4 5 1 5 5 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 @MOLECULE FDBF05900 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5090 -3.8150 2.4460 O.3 1 UNK -0.3838 2 C 1.5270 -2.3880 2.5190 C.3 1 UNK 0.1410 3 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0306 4 C2 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0897 5 O1 0.7040 -0.4850 1.1780 O.3 1 UNK -0.4633 6 C3 0.8120 -1.8150 1.3230 C.2 1 UNK 0.3329 7 O2 0.3350 -2.5530 0.4930 O.2 1 UNK -0.2482 8 H 1.9693 -4.1840 3.2160 H 1 UNK 0.2101 9 H1 1.0351 -2.0704 3.4146 H 1 UNK 0.0674 10 H2 2.5402 -2.0440 2.5275 H 1 UNK 0.0674 11 H3 -0.5365 1.8801 -0.8570 H 1 UNK 0.0262 12 H4 0.9848 1.8965 0.0024 H 1 UNK 0.0262 13 H5 -0.5199 1.8712 0.8902 H 1 UNK 0.0262 14 H6 0.5029 -0.3491 -0.8783 H 1 UNK 0.0694 15 H7 -1.0019 -0.3743 0.0098 H 1 UNK 0.0694 @BOND 1 4 3 1 2 4 5 1 3 7 6 2 4 5 6 1 5 6 2 1 6 1 2 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 @MOLECULE FDBF05901 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9410 -2.1090 -6.1140 C.3 1 UNK -0.0538 2 S -3.1720 -4.2970 -5.0280 S.3 1 UNK -0.1754 3 C1 -3.3310 -2.7020 -5.8770 C.3 1 UNK -0.0034 4 C2 -4.0340 -2.9080 -7.2210 C.3 1 UNK -0.0538 5 H -2.0353 -1.1682 -6.6148 H 1 UNK 0.0240 6 H1 -1.3658 -2.7788 -6.7185 H 1 UNK 0.0240 7 H2 -1.4496 -1.9653 -5.1744 H 1 UNK 0.0240 8 H3 -4.4081 -4.8237 -4.8176 H 1 UNK 0.1019 9 H4 -3.9057 -2.0318 -5.2725 H 1 UNK 0.0404 10 H5 -3.4590 -3.5782 -7.8252 H 1 UNK 0.0240 11 H6 -4.1280 -1.9673 -7.7222 H 1 UNK 0.0240 12 H7 -5.0064 -3.3225 -7.0550 H 1 UNK 0.0240 @BOND 1 4 3 1 2 1 3 1 3 3 2 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 FDBF05902 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.1720 -4.2970 -5.0280 S.3 1 UNK -0.1613 2 C -3.3310 -2.7020 -5.8770 C.3 1 UNK -0.0092 3 C1 -4.0340 -2.9080 -7.2210 C.3 1 UNK -0.0562 4 C2 -4.8950 -4.7610 -4.7030 C.3 1 UNK -0.0092 5 C3 -4.9330 -6.1070 -3.9780 C.3 1 UNK -0.0562 6 H -3.9060 -2.0319 -5.2726 H 1 UNK 0.0374 7 H1 -2.3586 -2.2873 -6.0427 H 1 UNK 0.0374 8 H2 -5.0063 -3.3227 -7.0551 H 1 UNK 0.0238 9 H3 -3.4589 -3.5780 -7.8253 H 1 UNK 0.0238 10 H4 -4.1282 -1.9673 -7.7221 H 1 UNK 0.0238 11 H5 -5.4238 -4.8401 -5.6298 H 1 UNK 0.0374 12 H6 -5.3561 -4.0137 -4.0916 H 1 UNK 0.0374 13 H7 -4.4719 -6.8545 -4.5892 H 1 UNK 0.0238 14 H8 -5.9496 -6.3803 -3.7863 H 1 UNK 0.0238 15 H9 -4.4041 -6.0280 -3.0512 H 1 UNK 0.0238 @BOND 1 3 2 1 2 2 1 1 3 1 4 1 4 4 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 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF05903 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9410 -2.1090 -6.1140 C.3 1 UNK -0.0536 2 S -3.1720 -4.2970 -5.0280 S.3 1 UNK -0.1582 3 C1 -3.3310 -2.7020 -5.8770 C.3 1 UNK -0.0004 4 C2 -4.0340 -2.9080 -7.2210 C.3 1 UNK -0.0536 5 C3 -4.8950 -4.7610 -4.7030 C.3 1 UNK -0.0089 6 C4 -4.9330 -6.1070 -3.9780 C.3 1 UNK -0.0562 7 H -2.0353 -1.1682 -6.6148 H 1 UNK 0.0240 8 H1 -1.3658 -2.7788 -6.7185 H 1 UNK 0.0240 9 H2 -1.4496 -1.9653 -5.1744 H 1 UNK 0.0240 10 H3 -3.9057 -2.0318 -5.2725 H 1 UNK 0.0407 11 H4 -3.4590 -3.5782 -7.8252 H 1 UNK 0.0240 12 H5 -4.1280 -1.9673 -7.7222 H 1 UNK 0.0240 13 H6 -5.0064 -3.3225 -7.0550 H 1 UNK 0.0240 14 H7 -5.4238 -4.8401 -5.6298 H 1 UNK 0.0374 15 H8 -5.3561 -4.0137 -4.0916 H 1 UNK 0.0374 16 H9 -4.4719 -6.8545 -4.5892 H 1 UNK 0.0238 17 H10 -5.9496 -6.3803 -3.7863 H 1 UNK 0.0238 18 H11 -4.4041 -6.0280 -3.0512 H 1 UNK 0.0238 @BOND 1 4 3 1 2 1 3 1 3 3 2 1 4 2 5 1 5 5 6 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 4 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF05904 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0450 3.2260 1.7470 C.2 1 UNK -0.0876 2 C1 2.9920 4.1270 1.8540 C.2 1 UNK -0.0025 3 Cl 3.7290 4.4310 3.3960 Cl 1 UNK -0.0925 4 H 1.6064 3.0447 0.8306 H 1 UNK 0.0543 5 H1 1.7384 2.6983 2.5792 H 1 UNK 0.0543 6 H2 3.2988 4.6549 1.0220 H 1 UNK 0.0740 @BOND 1 1 2 2 2 2 3 1 3 1 4 1 4 1 5 1 5 2 6 1 @MOLECULE FDBF05905 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0670 -1.7550 3.0400 C.3 1 UNK -0.0336 2 C1 0.1230 -0.3630 2.4340 C.3 1 UNK 0.0915 3 C2 -1.2120 0.3300 2.3380 C.2 1 UNK 0.0699 4 O -1.6750 0.6010 1.2560 O.co2 1 UNK -0.5472 5 O1 -1.8860 0.6450 3.4550 O.co2 1 UNK -0.5472 6 O2 0.6910 -0.4860 1.1280 O.3 1 UNK -0.3863 7 H 0.8809 -2.2468 3.1081 H 1 UNK 0.0258 8 H1 -0.7224 -2.3283 2.4182 H 1 UNK 0.0258 9 H2 -0.4923 -1.6634 4.0176 H 1 UNK 0.0258 10 H3 0.7783 0.2104 3.0558 H 1 UNK 0.0652 11 H4 0.0967 -1.0059 0.5646 H 1 UNK 0.2103 @BOND 1 6 2 1 2 4 3 ar 3 3 2 1 4 3 5 ar 5 2 1 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 6 11 1 @MOLECULE FDBF05906 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.1590 -0.8240 0.8110 O.2 1 UNK -0.2656 2 C 6.8480 0.2940 0.4690 C.2 1 UNK 0.2949 3 N 6.2060 1.4410 0.3290 N.am 1 UNK -0.1852 4 C1 6.8380 2.5530 0.0020 C.2 1 UNK 0.0198 5 C2 8.2020 2.5550 -0.2180 C.3 1 UNK 0.0881 6 C3 8.9130 1.3690 -0.0870 C.2 1 UNK -0.0210 7 C4 8.2220 0.2200 0.2620 C.2 1 UNK 0.1846 8 F 8.8740 -0.9550 0.4020 F 1 UNK -0.2002 9 Cl 9.0180 4.0240 -0.6540 Cl 1 UNK -0.1114 10 H 6.3061 3.4325 -0.0905 H 1 UNK 0.0774 11 H1 8.7273 3.4566 -0.4550 H 1 UNK 0.0567 12 H2 9.9324 1.3443 -0.2460 H 1 UNK 0.0620 @BOND 1 9 5 1 2 5 6 1 3 5 4 1 4 6 7 2 5 4 3 2 6 7 8 1 7 7 2 1 8 3 2 1 9 2 1 2 10 4 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF05907 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0670 -1.7550 3.0400 C.3 1 UNK -0.0224 2 C1 0.1230 -0.3630 2.4340 C.3 1 UNK 0.1363 3 C2 -1.2120 0.3300 2.3380 C.2 1 UNK 0.0817 4 O -1.6750 0.6010 1.2560 O.co2 1 UNK -0.5460 5 O1 -1.8860 0.6450 3.4550 O.co2 1 UNK -0.5460 6 O2 0.6910 -0.4860 1.1280 O.3 1 UNK -0.4833 7 C3 2.0460 -0.5700 1.0500 C.ar 1 UNK 0.1214 8 C4 2.8040 -0.6490 2.2080 C.ar 1 UNK -0.0199 9 C5 4.1800 -0.7390 2.1290 C.ar 1 UNK -0.0583 10 C6 4.8040 -0.7400 0.8900 C.ar 1 UNK -0.0615 11 C7 4.0460 -0.6560 -0.2690 C.ar 1 UNK -0.0583 12 C8 2.6700 -0.5710 -0.1890 C.ar 1 UNK -0.0199 13 H 0.8809 -2.2468 3.1081 H 1 UNK 0.0269 14 H1 -0.7224 -2.3283 2.4182 H 1 UNK 0.0269 15 H2 -0.4923 -1.6634 4.0176 H 1 UNK 0.0269 16 H3 0.7783 0.2104 3.0558 H 1 UNK 0.0793 17 H4 2.3399 -0.6406 3.1297 H 1 UNK 0.0654 18 H5 4.7435 -0.8055 2.9910 H 1 UNK 0.0619 19 H6 5.8323 -0.8032 0.8304 H 1 UNK 0.0618 20 H7 4.5104 -0.6570 -1.1906 H 1 UNK 0.0619 21 H8 2.1059 -0.5082 -1.0509 H 1 UNK 0.0654 @BOND 1 11 12 ar 2 11 10 ar 3 12 7 ar 4 10 9 ar 5 7 6 1 6 7 8 ar 7 6 2 1 8 4 3 ar 9 9 8 ar 10 3 2 1 11 3 5 ar 12 2 1 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 12 21 1 @MOLECULE FDBF05908 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.8480 0.2940 0.4690 C.ar 1 UNK 0.0628 2 N 6.2060 1.4410 0.3290 N.ar 1 UNK -0.2590 3 C1 6.8380 2.5530 0.0020 C.ar 1 UNK 0.0460 4 C2 8.2020 2.5550 -0.2180 C.ar 1 UNK 0.0617 5 C3 8.9130 1.3690 -0.0870 C.ar 1 UNK -0.0051 6 C4 8.2220 0.2200 0.2620 C.ar 1 UNK 0.1428 7 F 8.8740 -0.9550 0.4020 F 1 UNK -0.2039 8 Cl 9.0180 4.0240 -0.6540 Cl 1 UNK -0.0819 9 H 6.3249 -0.5551 0.7345 H 1 UNK 0.0859 10 H1 6.3061 3.4325 -0.0905 H 1 UNK 0.0844 11 H2 9.9324 1.3443 -0.2460 H 1 UNK 0.0662 @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 1 9 1 10 3 10 1 11 5 11 1 @MOLECULE FDBF05909 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0492 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0690 3 C2 0.7610 -0.5380 1.2020 C.2 1 UNK 0.2459 4 N 1.5990 -1.4960 0.7590 N.am 1 UNK -0.1835 5 O 1.4730 -1.6960 -0.6350 O.3 1 UNK -0.2764 6 C3 0.8300 -0.5340 -1.1920 C.3 1 UNK 0.0870 7 O1 0.6370 -0.1690 2.3510 O.2 1 UNK -0.2728 8 C4 -1.4220 -0.5630 -0.0300 C.3 1 UNK -0.0492 9 C5 2.5270 -2.2380 1.6170 C.3 1 UNK 0.0305 10 H -0.5585 1.8798 -0.8436 H 1 UNK 0.0240 11 H1 0.9842 1.8966 -0.0233 H 1 UNK 0.0240 12 H2 -0.4974 1.8715 0.9026 H 1 UNK 0.0240 13 H3 0.1978 -0.7986 -2.0137 H 1 UNK 0.0594 14 H4 1.5169 0.1851 -1.5870 H 1 UNK 0.0594 15 H5 -1.9386 -0.1744 -0.8826 H 1 UNK 0.0240 16 H6 -1.9384 -0.2750 0.8618 H 1 UNK 0.0240 17 H7 -1.3848 -1.6306 -0.0916 H 1 UNK 0.0240 18 H8 3.0776 -2.9387 1.0247 H 1 UNK 0.0453 19 H9 1.9755 -2.7625 2.3691 H 1 UNK 0.0453 20 H10 3.2054 -1.5546 2.0835 H 1 UNK 0.0453 @BOND 1 6 5 1 2 6 2 1 3 5 4 1 4 8 2 1 5 2 1 1 6 2 3 1 7 4 3 am 8 4 9 1 9 3 7 2 10 1 10 1 11 1 11 1 12 1 12 1 13 6 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 FDBF05910 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7600 -3.2520 2.4270 C.ar 1 UNK -0.0321 2 C1 1.3820 -4.4530 1.8540 C.ar 1 UNK 0.0439 3 C2 0.6830 -5.3850 2.6000 C.ar 1 UNK -0.0431 4 C3 0.3530 -5.1110 3.9130 C.ar 1 UNK -0.0604 5 C4 0.7260 -3.9080 4.4840 C.ar 1 UNK -0.0614 6 C5 1.4290 -2.9790 3.7410 C.ar 1 UNK -0.0575 7 Cl 1.7980 -4.7960 0.2030 Cl 1 UNK -0.0833 8 C6 2.5270 -2.2380 1.6170 C.3 1 UNK -0.0383 9 H 0.4082 -6.2847 2.1757 H 1 UNK 0.0632 10 H1 -0.1722 -5.8045 4.4682 H 1 UNK 0.0618 11 H2 0.4793 -3.7041 5.4651 H 1 UNK 0.0618 12 H3 1.7070 -2.0812 4.1672 H 1 UNK 0.0621 13 H4 2.6912 -2.6196 0.6310 H 1 UNK 0.0278 14 H5 3.4691 -2.0454 2.0864 H 1 UNK 0.0278 15 H6 1.9651 -1.3293 1.5587 H 1 UNK 0.0278 @BOND 1 7 2 1 2 8 1 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 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF05911 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0492 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0688 3 C2 0.7610 -0.5380 1.2020 C.2 1 UNK 0.2435 4 N 1.5990 -1.4960 0.7590 N.am 1 UNK -0.1941 5 O 1.4730 -1.6960 -0.6350 O.3 1 UNK -0.2788 6 C3 0.8300 -0.5340 -1.1920 C.3 1 UNK 0.0867 7 O1 0.6370 -0.1690 2.3510 O.2 1 UNK -0.2731 8 C4 -1.4220 -0.5630 -0.0300 C.3 1 UNK -0.0492 9 H -0.5961 1.8704 0.8426 H 1 UNK 0.0240 10 H1 -0.4572 1.8814 -0.8991 H 1 UNK 0.0240 11 H2 0.9816 1.8960 0.0922 H 1 UNK 0.0240 12 H3 2.2221 -1.9951 1.3351 H 1 UNK 0.1825 13 H4 1.5500 0.1889 -1.5144 H 1 UNK 0.0594 14 H5 0.2398 -0.7477 -2.0586 H 1 UNK 0.0594 15 H6 -1.9734 -0.1824 0.8043 H 1 UNK 0.0240 16 H7 -1.3871 -1.6311 0.0228 H 1 UNK 0.0240 17 H8 -1.9013 -0.2663 -0.9395 H 1 UNK 0.0240 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 2 6 1 5 3 4 am 6 3 7 2 7 4 5 1 8 5 6 1 9 1 9 1 10 1 10 1 11 1 11 1 12 4 12 1 13 6 13 1 14 6 14 1 15 8 15 1 16 8 16 1 17 8 17 1 @MOLECULE FDBF05912 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6540 -6.4830 4.7330 C.ar 1 UNK 0.0334 2 C1 -2.4890 -5.7720 5.5960 C.ar 1 UNK -0.0405 3 C2 -2.9180 -6.3540 6.7710 C.ar 1 UNK -0.0600 4 C3 -2.5120 -7.6350 7.1000 C.ar 1 UNK -0.0616 5 C4 -1.6800 -8.3430 6.2510 C.ar 1 UNK -0.0600 6 C5 -1.2490 -7.7750 5.0700 C.ar 1 UNK -0.0405 7 C6 -0.2080 -4.1010 2.2970 C.3 1 UNK 0.0215 8 C7 1.0700 -4.7020 1.7090 C.3 1 UNK -0.0570 9 C8 -0.5480 -4.8060 3.5840 C.2 1 UNK 0.2169 10 N -1.2290 -5.9120 3.5590 N.am 1 UNK -0.2855 11 O -0.1470 -4.2880 4.7630 O.2 1 UNK -0.2755 12 H -2.7849 -4.8130 5.3558 H 1 UNK 0.0636 13 H1 -3.5429 -5.8328 7.4057 H 1 UNK 0.0618 14 H2 -2.8311 -8.0643 7.9825 H 1 UNK 0.0618 15 H3 -1.3811 -9.2984 6.5018 H 1 UNK 0.0618 16 H4 -0.6287 -8.3043 4.4375 H 1 UNK 0.0636 17 H5 -1.0118 -4.2215 1.6011 H 1 UNK 0.0356 18 H6 -0.0566 -3.0595 2.4899 H 1 UNK 0.0356 19 H7 0.9184 -5.7435 1.5161 H 1 UNK 0.0234 20 H8 1.8738 -4.5814 2.4049 H 1 UNK 0.0234 21 H9 1.3117 -4.2014 0.7947 H 1 UNK 0.0234 22 H10 -1.4403 -6.3407 2.6983 H 1 UNK 0.1548 @BOND 1 8 7 1 2 7 9 1 3 10 9 am 4 10 1 1 5 9 11 2 6 1 6 ar 7 1 2 ar 8 6 5 ar 9 2 3 ar 10 5 4 ar 11 3 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 8 21 1 22 10 22 1 @MOLECULE FDBF05913 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0050 -2.7100 2.5540 O.3 1 UNK -0.4784 2 C -0.1630 1.8690 0.8660 C.3 1 UNK -0.0368 3 C1 -0.2920 0.3830 0.6550 C.ar 1 UNK -0.0103 4 C2 -0.0820 -0.4850 1.7100 C.ar 1 UNK 0.0868 5 C3 -0.2060 -1.8550 1.5160 C.ar 1 UNK 0.1402 6 C4 -0.5300 -2.3490 0.2620 C.ar 1 UNK -0.0171 7 C5 -0.7340 -1.4780 -0.7910 C.ar 1 UNK -0.0396 8 C6 -0.6150 -0.1140 -0.5960 C.ar 1 UNK 0.0455 9 Cl -0.8720 0.9780 -1.9210 Cl 1 UNK -0.0832 10 Cl1 0.3240 0.1370 3.2790 Cl 1 UNK -0.0794 11 C7 -0.2080 -4.1010 2.2970 C.3 1 UNK 0.1725 12 C8 1.0700 -4.7020 1.7090 C.3 1 UNK -0.0191 13 C9 -0.5480 -4.8060 3.5840 C.2 1 UNK 0.2510 14 N -1.2290 -5.9120 3.5590 N.am 1 UNK -0.3263 15 O1 -0.1470 -4.2880 4.7630 O.2 1 UNK -0.2720 16 H -0.3592 2.3783 -0.0543 H 1 UNK 0.0278 17 H1 0.8289 2.0976 1.1957 H 1 UNK 0.0278 18 H2 -0.8671 2.1866 1.6065 H 1 UNK 0.0278 19 H3 -0.6188 -3.3666 0.1150 H 1 UNK 0.0655 20 H4 -0.9755 -1.8458 -1.7245 H 1 UNK 0.0633 21 H5 -1.0123 -4.2214 1.6017 H 1 UNK 0.0828 22 H6 1.8738 -4.5813 2.4048 H 1 UNK 0.0270 23 H7 1.3116 -4.2015 0.7946 H 1 UNK 0.0270 24 H8 0.9185 -5.7435 1.5163 H 1 UNK 0.0270 25 H9 -1.5219 -6.2904 2.6986 H 1 UNK 0.1450 26 H10 -1.4522 -6.3718 4.4004 H 1 UNK 0.1450 @BOND 1 9 8 1 2 7 8 ar 3 7 6 ar 4 8 3 ar 5 6 5 ar 6 3 2 1 7 3 4 ar 8 5 4 ar 9 5 1 1 10 12 11 1 11 4 10 1 12 11 1 1 13 11 13 1 14 14 13 am 15 13 15 2 16 2 16 1 17 2 17 1 18 2 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 14 25 1 26 14 26 1 @MOLECULE FDBF05914 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0050 -2.7100 2.5540 O.3 1 UNK -0.3828 2 C -1.6540 -6.4830 4.7330 C.ar 1 UNK 0.0335 3 C1 -2.4890 -5.7720 5.5960 C.ar 1 UNK -0.0405 4 C2 -2.9180 -6.3540 6.7710 C.ar 1 UNK -0.0600 5 C3 -2.5120 -7.6350 7.1000 C.ar 1 UNK -0.0616 6 C4 -1.6800 -8.3430 6.2510 C.ar 1 UNK -0.0600 7 C5 -1.2490 -7.7750 5.0700 C.ar 1 UNK -0.0405 8 C6 -0.2080 -4.1010 2.2970 C.3 1 UNK 0.1284 9 C7 1.0700 -4.7020 1.7090 C.3 1 UNK -0.0303 10 C8 -0.5480 -4.8060 3.5840 C.2 1 UNK 0.2455 11 N -1.2290 -5.9120 3.5590 N.am 1 UNK -0.2834 12 O1 -0.1470 -4.2880 4.7630 O.2 1 UNK -0.2726 13 H 0.2139 -2.2566 1.7249 H 1 UNK 0.2104 14 H1 -2.7849 -4.8130 5.3558 H 1 UNK 0.0636 15 H2 -3.5429 -5.8328 7.4057 H 1 UNK 0.0618 16 H3 -2.8311 -8.0643 7.9825 H 1 UNK 0.0618 17 H4 -1.3811 -9.2984 6.5018 H 1 UNK 0.0618 18 H5 -0.6287 -8.3043 4.4375 H 1 UNK 0.0636 19 H6 -1.0123 -4.2214 1.6017 H 1 UNK 0.0687 20 H7 1.8738 -4.5813 2.4048 H 1 UNK 0.0259 21 H8 1.3116 -4.2015 0.7946 H 1 UNK 0.0259 22 H9 0.9185 -5.7435 1.5163 H 1 UNK 0.0259 23 H10 -1.4403 -6.3407 2.6983 H 1 UNK 0.1549 @BOND 1 9 8 1 2 8 1 1 3 8 10 1 4 11 10 am 5 11 2 1 6 10 12 2 7 2 7 ar 8 2 3 ar 9 7 6 ar 10 3 4 ar 11 6 5 ar 12 4 5 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 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 11 23 1 @MOLECULE FDBF05915 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2080 -4.1010 2.2970 C.3 1 UNK 0.0209 2 C1 1.0700 -4.7020 1.7090 C.3 1 UNK -0.0570 3 C2 -0.5480 -4.8060 3.5840 C.2 1 UNK 0.2102 4 N -1.2290 -5.9120 3.5590 N.am 1 UNK -0.3293 5 O -0.1470 -4.2880 4.7630 O.2 1 UNK -0.2760 6 H -1.0118 -4.2215 1.6011 H 1 UNK 0.0355 7 H1 -0.0566 -3.0595 2.4899 H 1 UNK 0.0355 8 H2 0.9184 -5.7435 1.5161 H 1 UNK 0.0234 9 H3 1.8738 -4.5814 2.4049 H 1 UNK 0.0234 10 H4 1.3117 -4.2014 0.7947 H 1 UNK 0.0234 11 H5 -1.5219 -6.2904 2.6986 H 1 UNK 0.1449 12 H6 -1.4522 -6.3718 4.4004 H 1 UNK 0.1449 @BOND 1 1 2 1 2 1 3 1 3 3 4 am 4 3 5 2 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 4 12 1 @MOLECULE FDBF05916 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.5067 2 C 2.0260 -0.5530 -1.1180 C.ar 1 UNK 0.1182 3 C1 2.7310 -1.0900 -2.1850 C.ar 1 UNK -0.0018 4 C2 4.1100 -1.1740 -2.1280 C.ar 1 UNK 0.0444 5 C3 4.7850 -0.7330 -1.0030 C.ar 1 UNK -0.0432 6 C4 4.0830 -0.2020 0.0630 C.ar 1 UNK -0.0569 7 C5 2.7050 -0.1110 0.0080 C.ar 1 UNK -0.0201 8 Cl 4.9950 -1.8390 -3.4650 Cl 1 UNK -0.0834 9 H 0.2132 -0.7638 -1.9350 H 1 UNK 0.2921 10 H1 2.2270 -1.4264 -3.0203 H 1 UNK 0.0669 11 H2 5.8139 -0.8007 -0.9599 H 1 UNK 0.0632 12 H3 4.5883 0.1267 0.9006 H 1 UNK 0.0619 13 H4 2.1815 0.2855 0.8041 H 1 UNK 0.0654 @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 6 ar 8 7 6 ar 9 1 9 1 10 3 10 1 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF05917 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3840 0.0100 C.ar 1 UNK -0.0384 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.0681 3 C2 1.2300 -0.6650 -0.0130 C.ar 1 UNK 0.1060 4 N 2.3660 0.0230 -0.0200 N.ar 1 UNK -0.2326 5 C3 2.3760 1.3390 -0.0130 C.ar 1 UNK 0.1300 6 C4 1.1910 2.0610 0.0020 C.ar 1 UNK -0.0234 7 Cl 3.8930 2.1830 -0.0230 Cl 1 UNK -0.0620 8 Cl1 -1.4820 -0.9050 0.0110 Cl 1 UNK -0.0813 9 C5 1.2680 -2.1440 -0.0220 C.2 1 UNK 0.0913 10 O 0.2320 -2.7780 -0.0150 O.co2 1 UNK -0.5430 11 O1 2.4510 -2.7870 -0.0360 O.co2 1 UNK -0.5430 12 H -0.9109 1.8996 0.0216 H 1 UNK 0.0634 13 H1 1.2098 3.0928 0.0071 H 1 UNK 0.0648 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 6 ar 9 5 7 1 10 9 10 ar 11 9 11 ar 12 1 12 1 13 6 13 1 @MOLECULE FDBF05920 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.9860 -5.2570 -0.2910 C.ar 1 UNK -0.0345 2 C1 -7.2980 -5.5930 1.0220 C.ar 1 UNK 0.0416 3 C2 -7.0520 -6.8690 1.4860 C.ar 1 UNK -0.0434 4 C3 -6.4840 -7.8210 0.6550 C.ar 1 UNK -0.0598 5 C4 -6.1630 -7.5060 -0.6470 C.ar 1 UNK -0.0528 6 C5 -6.4100 -6.2200 -1.1350 C.ar 1 UNK -0.0013 7 Cl -8.0100 -4.4090 2.0740 Cl 1 UNK -0.0835 8 C6 -6.0700 -5.8770 -2.5270 C.2 1 UNK 0.0717 9 O -6.3760 -4.7910 -2.9770 O.co2 1 UNK -0.5446 10 O1 -5.4190 -6.7680 -3.3000 O.co2 1 UNK -0.5446 11 H -7.1767 -4.3057 -0.6428 H 1 UNK 0.0638 12 H1 -7.2928 -7.1159 2.4587 H 1 UNK 0.0632 13 H2 -6.3004 -8.7712 1.0134 H 1 UNK 0.0618 14 H3 -5.7404 -8.2192 -1.2616 H 1 UNK 0.0624 @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 8 9 ar 10 8 10 ar 11 1 11 1 12 3 12 1 13 4 13 1 14 5 14 1 @MOLECULE FDBF05921 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0000 -0.6820 -1.1870 C.2 1 UNK 0.4309 2 N -0.0200 -0.0240 -2.3130 N.2 1 UNK -0.0849 3 Cl 0.0240 -2.4180 -1.1970 Cl 1 UNK 0.2112 4 C1 -0.0180 1.4610 0.0100 C.3 1 UNK 0.0417 5 N1 0.0020 -0.0040 0.0020 N.pl3 1 UNK -0.1649 6 C2 0.0240 -0.7430 1.2670 C.3 1 UNK 0.0417 7 H -0.0214 -0.5117 -3.1682 H 1 UNK 0.2447 8 H1 -0.0324 1.8230 -0.9968 H 1 UNK 0.0466 9 H2 0.8554 1.8269 0.5081 H 1 UNK 0.0466 10 H3 -0.8916 1.8030 0.5245 H 1 UNK 0.0466 11 H4 0.0365 -1.7939 1.0660 H 1 UNK 0.0466 12 H5 -0.8478 -0.4994 1.8376 H 1 UNK 0.0466 13 H6 0.8993 -0.4754 1.8212 H 1 UNK 0.0466 @BOND 1 2 1 2 2 3 1 1 3 1 5 1 4 5 4 1 5 5 6 1 6 2 7 1 7 4 8 1 8 4 9 1 9 4 10 1 10 6 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF05922 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4610 0.0100 C.3 1 UNK -0.0451 2 N 0.0020 -0.0040 0.0020 N.4 1 UNK 0.2226 3 C1 0.0240 -0.7430 1.2670 C.3 1 UNK -0.0451 4 H -0.0324 1.8230 -0.9968 H 1 UNK 0.0777 5 H1 0.8554 1.8269 0.5081 H 1 UNK 0.0777 6 H2 -0.8916 1.8030 0.5245 H 1 UNK 0.0777 7 H3 0.8339 -0.2843 -0.5174 H 1 UNK 0.2008 8 H4 -0.9043 -0.2488 -0.3970 H 1 UNK 0.2008 9 H5 0.9468 -0.5539 1.7746 H 1 UNK 0.0777 10 H6 -0.0662 -1.7908 1.0696 H 1 UNK 0.0777 11 H7 -0.7925 -0.4241 1.8806 H 1 UNK 0.0777 @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 FDBF05923 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0000 -0.6820 -1.1870 C.2 1 UNK 0.0844 2 N -0.0200 -0.0240 -2.3130 N.2 1 UNK -0.2955 3 Cl 0.0240 -2.4180 -1.1970 Cl 1 UNK -0.0713 4 H 0.0016 -0.1709 -0.2904 H 1 UNK 0.0954 5 H1 -0.0215 -0.5117 -3.1682 H 1 UNK 0.1870 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 2 5 1 @MOLECULE FDBF05924 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0340 0.0610 0.8750 C.3 1 UNK 0.0224 2 Cl 1.7610 -1.5560 0.5510 Cl 1 UNK -0.1254 3 C1 -0.5760 1.7750 0.0300 C.3 1 UNK -0.0642 4 C2 -0.0460 0.3530 -0.1690 C.3 1 UNK -0.0424 5 H 0.5968 0.0663 1.8516 H 1 UNK 0.0429 6 H1 1.7947 0.8115 0.8208 H 1 UNK 0.0429 7 H2 -1.3312 1.9795 -0.6999 H 1 UNK 0.0230 8 H3 0.2266 2.4737 -0.0818 H 1 UNK 0.0230 9 H4 -0.9939 1.8659 1.0108 H 1 UNK 0.0230 10 H5 0.3720 0.2621 -1.1498 H 1 UNK 0.0274 11 H6 -0.8485 -0.3459 -0.0574 H 1 UNK 0.0274 @BOND 1 4 3 1 2 4 1 1 3 2 1 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 @MOLECULE FDBF05925 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1180 -0.5800 -0.0200 O.3 1 UNK -0.4463 2 C -1.8090 -0.9020 -1.1330 C.2 1 UNK 0.3980 3 N -1.4860 -0.3650 -2.2820 N.am 1 UNK -0.2950 4 O1 -2.8330 -1.7780 -1.0620 O.2 1 UNK -0.2267 5 C1 1.0340 0.0610 0.8750 C.3 1 UNK 0.0595 6 Cl 1.7610 -1.5560 0.5510 Cl 1 UNK -0.1216 7 C2 -0.5760 1.7750 0.0300 C.3 1 UNK -0.0265 8 C3 -0.0460 0.3530 -0.1690 C.3 1 UNK 0.1152 9 H -1.9902 -0.6000 -3.0943 H 1 UNK 0.1482 10 H1 -0.7388 0.2739 -2.3340 H 1 UNK 0.1482 11 H2 0.5968 0.0663 1.8516 H 1 UNK 0.0466 12 H3 1.7947 0.8115 0.8208 H 1 UNK 0.0466 13 H4 -1.3312 1.9795 -0.6999 H 1 UNK 0.0265 14 H5 0.2266 2.4737 -0.0818 H 1 UNK 0.0265 15 H6 -0.9939 1.8659 1.0108 H 1 UNK 0.0265 16 H7 0.3721 0.2617 -1.1497 H 1 UNK 0.0743 @BOND 1 3 2 am 2 2 4 2 3 2 1 1 4 8 1 1 5 8 7 1 6 8 5 1 7 6 5 1 8 3 9 1 9 3 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 @MOLECULE FDBF05926 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0200 -0.0340 2.3810 O.2 1 UNK -0.2664 2 C 1.2110 0.3840 2.8790 C.ar 1 UNK 0.2647 3 N 2.3390 0.0500 2.2720 N.ar 1 UNK -0.2432 4 N1 3.4860 0.4280 2.7080 N.ar 1 UNK -0.1794 5 C1 3.6180 1.1640 3.7930 C.ar 1 UNK 0.0480 6 C2 2.4940 1.5610 4.5040 C.ar 1 UNK -0.0368 7 C3 1.2520 1.1600 4.0350 C.ar 1 UNK 0.0056 8 H 2.2971 -0.5059 1.4605 H 1 UNK 0.1921 9 H1 4.5575 1.4454 4.1142 H 1 UNK 0.0847 10 H2 2.5799 2.1372 5.3559 H 1 UNK 0.0635 11 H3 0.3854 1.4281 4.5270 H 1 UNK 0.0672 @BOND 1 3 4 ar 2 3 2 ar 3 1 2 2 4 4 5 ar 5 2 7 ar 6 5 6 ar 7 7 6 ar 8 3 8 1 9 5 9 1 10 6 10 1 11 7 11 1 @MOLECULE FDBF05927 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2110 0.3840 2.8790 C.ar 1 UNK 0.0500 2 N 2.3390 0.0500 2.2720 N.ar 1 UNK -0.1577 3 N1 3.4860 0.4280 2.7080 N.ar 1 UNK -0.1577 4 C1 3.6180 1.1640 3.7930 C.ar 1 UNK 0.0500 5 C2 2.4940 1.5610 4.5040 C.ar 1 UNK -0.0404 6 C3 1.2520 1.1600 4.0350 C.ar 1 UNK -0.0404 7 H 0.3048 0.0707 2.4972 H 1 UNK 0.0848 8 H1 4.5575 1.4454 4.1142 H 1 UNK 0.0848 9 H2 2.5799 2.1372 5.3559 H 1 UNK 0.0634 10 H3 0.3854 1.4281 4.5270 H 1 UNK 0.0634 @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 4 8 1 9 5 9 1 10 6 10 1 @MOLECULE FDBF05928 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3240 -0.6030 -1.6590 N.am 1 UNK -0.2973 2 C 2.5820 -0.0820 -1.8410 C.2 1 UNK 0.2973 3 N1 3.2120 -0.2810 -2.9620 N.am 1 UNK -0.3134 4 O 3.1650 0.6380 -0.8580 O.2 1 UNK -0.2531 5 C1 0.4470 1.1250 -0.1670 C.3 1 UNK -0.0468 6 C2 0.6150 -0.3780 -0.3970 C.3 1 UNK 0.0189 7 C3 1.4200 -0.9830 0.7550 C.3 1 UNK -0.0468 8 H 0.8993 -1.1271 -2.3761 H 1 UNK 0.1505 9 H1 2.7875 -0.8057 -3.6788 H 1 UNK 0.1465 10 H2 4.1131 0.0931 -3.0934 H 1 UNK 0.1465 11 H3 -0.1159 1.5483 -0.9725 H 1 UNK 0.0247 12 H4 1.4102 1.5889 -0.1225 H 1 UNK 0.0247 13 H5 -0.0708 1.2891 0.7549 H 1 UNK 0.0247 14 H6 -0.3482 -0.8418 -0.4417 H 1 UNK 0.0493 15 H7 2.3831 -0.5190 0.7994 H 1 UNK 0.0247 16 H8 1.5377 -2.0343 0.5944 H 1 UNK 0.0247 17 H9 0.9021 -0.8188 1.6768 H 1 UNK 0.0247 @BOND 1 3 2 am 2 2 1 am 3 2 4 2 4 1 6 1 5 6 5 1 6 6 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 13 6 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF05929 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3240 -0.6030 -1.6590 N.am 1 UNK -0.2906 2 C 2.5820 -0.0820 -1.8410 C.2 1 UNK 0.2977 3 N1 3.2120 -0.2810 -2.9620 N.am 1 UNK -0.3133 4 O 3.1650 0.6380 -0.8580 O.2 1 UNK -0.2531 5 C1 0.4470 1.1250 -0.1670 C.3 1 UNK -0.0397 6 C2 0.6150 -0.3780 -0.3970 C.3 1 UNK 0.0555 7 C3 1.4200 -0.9830 0.7550 C.3 1 UNK -0.0397 8 C4 -0.7410 -1.0320 -0.4600 C.ar 1 UNK -0.0246 9 C5 -1.4120 -1.1180 -1.6660 C.ar 1 UNK -0.0566 10 C6 -2.6540 -1.7220 -1.7240 C.ar 1 UNK -0.0614 11 C7 -3.2300 -2.2310 -0.5750 C.ar 1 UNK -0.0617 12 C8 -2.5620 -2.1390 0.6310 C.ar 1 UNK -0.0614 13 C9 -1.3180 -1.5400 0.6890 C.ar 1 UNK -0.0566 14 H 0.8993 -1.1271 -2.3761 H 1 UNK 0.1511 15 H1 2.7875 -0.8057 -3.6788 H 1 UNK 0.1465 16 H2 4.1131 0.0931 -3.0934 H 1 UNK 0.1465 17 H3 -0.1159 1.5483 -0.9725 H 1 UNK 0.0253 18 H4 1.4102 1.5889 -0.1225 H 1 UNK 0.0253 19 H5 -0.0708 1.2891 0.7549 H 1 UNK 0.0253 20 H6 1.5377 -2.0343 0.5944 H 1 UNK 0.0253 21 H7 0.9022 -0.8188 1.6768 H 1 UNK 0.0253 22 H8 2.3831 -0.5190 0.7994 H 1 UNK 0.0253 23 H9 -0.9856 -0.7313 -2.5226 H 1 UNK 0.0621 24 H10 -3.1515 -1.7930 -2.6254 H 1 UNK 0.0618 25 H11 -4.1585 -2.6795 -0.6180 H 1 UNK 0.0618 26 H12 -2.9924 -2.5179 1.4891 H 1 UNK 0.0618 27 H13 -0.8197 -1.4719 1.5901 H 1 UNK 0.0621 @BOND 1 3 2 am 2 2 1 am 3 2 4 2 4 10 9 ar 5 10 11 ar 6 9 8 ar 7 1 6 1 8 11 12 ar 9 8 6 1 10 8 13 ar 11 6 5 1 12 6 7 1 13 12 13 ar 14 1 14 1 15 3 15 1 16 3 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 7 20 1 21 7 21 1 22 7 22 1 23 9 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 13 27 1 @MOLECULE FDBF05930 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3240 -0.6030 -1.6590 N.am 1 UNK -0.2971 2 C 2.5820 -0.0820 -1.8410 C.2 1 UNK 0.2996 3 N1 3.2120 -0.2810 -2.9620 N.am 1 UNK -0.3025 4 O 3.1650 0.6380 -0.8580 O.2 1 UNK -0.2529 5 C1 4.4820 0.4030 -3.2200 C.3 1 UNK 0.0015 6 C2 0.4470 1.1250 -0.1670 C.3 1 UNK -0.0468 7 C3 0.6150 -0.3780 -0.3970 C.3 1 UNK 0.0189 8 C4 1.4200 -0.9830 0.7550 C.3 1 UNK -0.0468 9 H 0.8993 -1.1271 -2.3761 H 1 UNK 0.1505 10 H1 2.8355 -0.8910 -3.6368 H 1 UNK 0.1499 11 H2 4.7318 1.0194 -2.3818 H 1 UNK 0.0426 12 H3 4.3880 1.0117 -4.0950 H 1 UNK 0.0426 13 H4 5.2536 -0.3227 -3.3716 H 1 UNK 0.0426 14 H5 -0.1159 1.5483 -0.9725 H 1 UNK 0.0247 15 H6 1.4102 1.5889 -0.1225 H 1 UNK 0.0247 16 H7 -0.0708 1.2891 0.7549 H 1 UNK 0.0247 17 H8 -0.3482 -0.8418 -0.4417 H 1 UNK 0.0493 18 H9 2.3831 -0.5190 0.7994 H 1 UNK 0.0247 19 H10 1.5377 -2.0343 0.5944 H 1 UNK 0.0247 20 H11 0.9021 -0.8188 1.6768 H 1 UNK 0.0247 @BOND 1 5 3 1 2 3 2 am 3 2 1 am 4 2 4 2 5 1 7 1 6 7 6 1 7 7 8 1 8 1 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 8 18 1 18 8 19 1 19 8 20 1 @MOLECULE FDBF05931 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3240 -0.6030 -1.6590 N.am 1 UNK -0.3134 2 C 2.5820 -0.0820 -1.8410 C.2 1 UNK 0.2973 3 N1 3.2120 -0.2810 -2.9620 N.am 1 UNK -0.2954 4 O 3.1650 0.6380 -0.8580 O.2 1 UNK -0.2531 5 C1 4.4820 0.4030 -3.2200 C.3 1 UNK 0.0397 6 C2 5.5960 -0.6100 -3.2750 C.ar 1 UNK -0.0120 7 C3 5.8010 -1.3520 -4.4240 C.ar 1 UNK 0.0456 8 C4 6.8280 -2.2780 -4.4750 C.ar 1 UNK -0.0431 9 C5 7.6410 -2.4700 -3.3740 C.ar 1 UNK -0.0604 10 C6 7.4310 -1.7320 -2.2230 C.ar 1 UNK -0.0614 11 C7 6.4090 -0.8030 -2.1740 C.ar 1 UNK -0.0557 12 Cl 4.7800 -1.1110 -5.8070 Cl 1 UNK -0.0832 13 H 0.9000 -1.1276 -2.3761 H 1 UNK 0.1465 14 H1 0.8464 -0.4518 -0.8115 H 1 UNK 0.1465 15 H2 2.8355 -0.8910 -3.6368 H 1 UNK 0.1506 16 H3 4.4246 0.9211 -4.1544 H 1 UNK 0.0512 17 H4 4.6756 1.1037 -2.4349 H 1 UNK 0.0512 18 H5 6.9869 -2.8253 -5.3353 H 1 UNK 0.0632 19 H6 8.4043 -3.1636 -3.4105 H 1 UNK 0.0618 20 H7 8.0377 -1.8752 -1.4006 H 1 UNK 0.0618 21 H8 6.2528 -0.2530 -1.3148 H 1 UNK 0.0621 @BOND 1 12 7 1 2 8 7 ar 3 8 9 ar 4 7 6 ar 5 9 10 ar 6 6 5 1 7 6 11 ar 8 5 3 1 9 3 2 am 10 10 11 ar 11 2 1 am 12 2 4 2 13 1 13 1 14 1 14 1 15 3 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 FDBF05932 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3240 -0.6030 -1.6590 N.am 1 UNK -0.2904 2 C 2.5820 -0.0820 -1.8410 C.2 1 UNK 0.3000 3 N1 3.2120 -0.2810 -2.9620 N.am 1 UNK -0.3025 4 O 3.1650 0.6380 -0.8580 O.2 1 UNK -0.2529 5 C1 4.4820 0.4030 -3.2200 C.3 1 UNK 0.0015 6 C2 0.4470 1.1250 -0.1670 C.3 1 UNK -0.0397 7 C3 0.6150 -0.3780 -0.3970 C.3 1 UNK 0.0555 8 C4 1.4200 -0.9830 0.7550 C.3 1 UNK -0.0397 9 C5 -0.7410 -1.0320 -0.4600 C.ar 1 UNK -0.0246 10 C6 -1.4120 -1.1180 -1.6660 C.ar 1 UNK -0.0566 11 C7 -2.6540 -1.7220 -1.7240 C.ar 1 UNK -0.0614 12 C8 -3.2300 -2.2310 -0.5750 C.ar 1 UNK -0.0617 13 C9 -2.5620 -2.1390 0.6310 C.ar 1 UNK -0.0614 14 C10 -1.3180 -1.5400 0.6890 C.ar 1 UNK -0.0566 15 H 0.8993 -1.1271 -2.3761 H 1 UNK 0.1511 16 H1 2.8355 -0.8910 -3.6368 H 1 UNK 0.1499 17 H2 4.7318 1.0194 -2.3818 H 1 UNK 0.0426 18 H3 4.3880 1.0117 -4.0950 H 1 UNK 0.0426 19 H4 5.2536 -0.3227 -3.3716 H 1 UNK 0.0426 20 H5 -0.1159 1.5483 -0.9725 H 1 UNK 0.0253 21 H6 1.4102 1.5889 -0.1225 H 1 UNK 0.0253 22 H7 -0.0708 1.2891 0.7549 H 1 UNK 0.0253 23 H8 1.5377 -2.0343 0.5944 H 1 UNK 0.0253 24 H9 0.9022 -0.8188 1.6768 H 1 UNK 0.0253 25 H10 2.3831 -0.5190 0.7994 H 1 UNK 0.0253 26 H11 -0.9856 -0.7313 -2.5226 H 1 UNK 0.0621 27 H12 -3.1515 -1.7930 -2.6254 H 1 UNK 0.0618 28 H13 -4.1585 -2.6795 -0.6180 H 1 UNK 0.0618 29 H14 -2.9924 -2.5179 1.4891 H 1 UNK 0.0618 30 H15 -0.8197 -1.4719 1.5901 H 1 UNK 0.0621 @BOND 1 5 3 1 2 3 2 am 3 2 1 am 4 2 4 2 5 11 10 ar 6 11 12 ar 7 10 9 ar 8 1 7 1 9 12 13 ar 10 9 7 1 11 9 14 ar 12 7 6 1 13 7 8 1 14 13 14 ar 15 1 15 1 16 3 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 6 21 1 22 6 22 1 23 8 23 1 24 8 24 1 25 8 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 13 29 1 30 14 30 1 @MOLECULE FDBF05933 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3240 -0.6030 -1.6590 N.am 1 UNK -0.2971 2 C 2.5820 -0.0820 -1.8410 C.2 1 UNK 0.3001 3 N1 3.2120 -0.2810 -2.9620 N.am 1 UNK -0.2953 4 O 3.1650 0.6380 -0.8580 O.2 1 UNK -0.2528 5 C1 4.4820 0.4030 -3.2200 C.3 1 UNK 0.0397 6 C2 0.4470 1.1250 -0.1670 C.3 1 UNK -0.0468 7 C3 0.6150 -0.3780 -0.3970 C.3 1 UNK 0.0189 8 C4 1.4200 -0.9830 0.7550 C.3 1 UNK -0.0468 9 C5 5.5960 -0.6100 -3.2750 C.ar 1 UNK -0.0120 10 C6 5.8010 -1.3520 -4.4240 C.ar 1 UNK 0.0456 11 C7 6.8280 -2.2780 -4.4750 C.ar 1 UNK -0.0431 12 C8 7.6410 -2.4700 -3.3740 C.ar 1 UNK -0.0604 13 C9 7.4310 -1.7320 -2.2230 C.ar 1 UNK -0.0614 14 C10 6.4090 -0.8030 -2.1740 C.ar 1 UNK -0.0557 15 Cl 4.7800 -1.1110 -5.8070 Cl 1 UNK -0.0832 16 H 0.8993 -1.1271 -2.3761 H 1 UNK 0.1505 17 H1 2.8355 -0.8910 -3.6368 H 1 UNK 0.1506 18 H2 4.4246 0.9211 -4.1544 H 1 UNK 0.0512 19 H3 4.6756 1.1037 -2.4349 H 1 UNK 0.0512 20 H4 -0.1159 1.5483 -0.9725 H 1 UNK 0.0247 21 H5 1.4102 1.5889 -0.1225 H 1 UNK 0.0247 22 H6 -0.0708 1.2891 0.7549 H 1 UNK 0.0247 23 H7 -0.3482 -0.8418 -0.4417 H 1 UNK 0.0493 24 H8 2.3831 -0.5190 0.7994 H 1 UNK 0.0247 25 H9 1.5377 -2.0343 0.5944 H 1 UNK 0.0247 26 H10 0.9021 -0.8188 1.6768 H 1 UNK 0.0247 27 H11 6.9869 -2.8253 -5.3353 H 1 UNK 0.0632 28 H12 8.4043 -3.1636 -3.4105 H 1 UNK 0.0618 29 H13 8.0377 -1.8752 -1.4006 H 1 UNK 0.0618 30 H14 6.2528 -0.2530 -1.3148 H 1 UNK 0.0621 @BOND 1 15 10 1 2 11 10 ar 3 11 12 ar 4 10 9 ar 5 12 13 ar 6 9 5 1 7 9 14 ar 8 5 3 1 9 3 2 am 10 13 14 ar 11 2 1 am 12 2 4 2 13 1 7 1 14 7 6 1 15 7 8 1 16 1 16 1 17 3 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 8 24 1 25 8 25 1 26 8 26 1 27 11 27 1 28 12 28 1 29 13 29 1 30 14 30 1 @MOLECULE FDBF05934 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8100 1.4960 -2.7640 C.3 1 UNK -0.0494 2 C1 -0.6530 0.0990 -2.1610 C.3 1 UNK 0.0129 3 N 0.2250 -0.7060 -3.0150 N.pl3 1 UNK -0.2746 4 C2 1.3420 -1.1970 -2.5300 C.ar 1 UNK 0.3762 5 N1 2.1770 -1.9570 -3.3280 N.ar 1 UNK -0.1643 6 C3 3.3330 -2.4470 -2.7900 C.ar 1 UNK 0.2708 7 N2 3.6230 -2.1950 -1.5240 N.ar 1 UNK -0.1624 8 C4 2.8080 -1.4670 -0.7670 C.ar 1 UNK 0.2342 9 N3 1.6870 -0.9720 -1.2490 N.ar 1 UNK -0.1408 10 Cl 3.2300 -1.1620 0.8890 Cl 1 UNK -0.0407 11 H -1.4510 2.0836 -2.1405 H 1 UNK 0.0245 12 H1 -1.2382 1.4165 -3.7414 H 1 UNK 0.0245 13 H2 0.1493 1.9650 -2.8319 H 1 UNK 0.0245 14 H3 -0.2248 0.1785 -1.1836 H 1 UNK 0.0461 15 H4 -1.6123 -0.3700 -2.0931 H 1 UNK 0.0461 16 H5 -0.0227 -0.8785 -3.9521 H 1 UNK 0.1531 17 H6 1.9428 -2.1415 -4.2663 H 1 UNK 0.4575 18 H7 3.9763 -3.0104 -3.3676 H 1 UNK 0.1620 @BOND 1 5 6 ar 2 5 4 ar 3 3 4 1 4 3 2 1 5 6 7 ar 6 1 2 1 7 4 9 ar 8 7 8 ar 9 9 8 ar 10 8 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 5 17 1 18 6 18 1 @MOLECULE FDBF05935 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.1810 -3.1960 -3.5530 N.4 1 UNK 0.2330 2 C 5.4750 -3.6180 -3.0110 C.3 1 UNK 0.0681 3 C1 6.2880 -2.3850 -2.6140 C.3 1 UNK -0.0054 4 C2 5.2490 -4.4980 -1.7800 C.3 1 UNK -0.0054 5 C3 6.2100 -4.3820 -4.0320 C.1 1 UNK 0.1184 6 N1 6.7770 -4.9720 -4.8210 N.1 1 UNK -0.1905 7 H 4.3312 -2.6093 -4.3737 H 1 UNK 0.2010 8 H1 3.6722 -2.6665 -2.8450 H 1 UNK 0.2010 9 H2 3.6387 -4.0184 -3.8176 H 1 UNK 0.2010 10 H3 6.4460 -1.7696 -3.4749 H 1 UNK 0.0298 11 H4 7.2329 -2.6932 -2.2176 H 1 UNK 0.0298 12 H5 5.7539 -1.8295 -1.8717 H 1 UNK 0.0298 13 H6 4.6802 -5.3606 -2.0578 H 1 UNK 0.0298 14 H7 4.7149 -3.9425 -1.0377 H 1 UNK 0.0298 15 H8 6.1939 -4.8063 -1.3836 H 1 UNK 0.0298 @BOND 1 6 5 3 2 5 2 1 3 1 2 1 4 2 3 1 5 2 4 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 @MOLECULE FDBF05936 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4750 -3.6180 -3.0110 C.3 1 UNK 0.0406 2 C1 6.2880 -2.3850 -2.6140 C.3 1 UNK -0.0498 3 C2 5.2490 -4.4980 -1.7800 C.3 1 UNK -0.0498 4 C3 6.2100 -4.3820 -4.0320 C.1 1 UNK 0.0653 5 N 6.7770 -4.9720 -4.8210 N.1 1 UNK -0.1963 6 H 4.5301 -3.3099 -3.4074 H 1 UNK 0.0448 7 H1 7.2329 -2.6933 -2.2177 H 1 UNK 0.0242 8 H2 5.7539 -1.8295 -1.8716 H 1 UNK 0.0242 9 H3 6.4460 -1.7696 -3.4749 H 1 UNK 0.0242 10 H4 6.1939 -4.8062 -1.3836 H 1 UNK 0.0242 11 H5 4.6803 -5.3607 -2.0578 H 1 UNK 0.0242 12 H6 4.7148 -3.9425 -1.0377 H 1 UNK 0.0242 @BOND 1 1 2 1 2 1 3 1 3 1 4 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 FDBF05937 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0020 -0.0040 0.0020 C.1 1 UNK 0.1795 2 N 0.0180 -1.1400 -0.0040 N.1 1 UNK -0.1795 3 C1 -0.0170 1.3730 0.0100 C.1 1 UNK 0.1795 4 N1 -0.0320 2.5090 0.0160 N.1 1 UNK -0.1795 @BOND 1 1 2 3 2 1 3 1 3 3 4 3 @MOLECULE FDBF05938 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7110 -0.4890 1.1890 N.am 1 UNK -0.2900 2 C 2.0420 -0.6960 1.1420 C.2 1 UNK 0.2717 3 O 2.6300 -1.0990 2.1270 O.2 1 UNK -0.2630 4 S 2.9300 -0.3820 -0.3470 S.3 1 UNK -0.0849 5 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0493 6 C2 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0129 7 C3 -0.0280 -0.7500 2.4270 C.3 1 UNK 0.0267 8 C4 0.5240 0.1360 3.5460 C.3 1 UNK -0.0343 9 C5 -0.2470 -0.1370 4.8390 C.3 1 UNK -0.0514 10 C6 -0.0870 -1.6080 5.2280 C.3 1 UNK -0.0529 11 C7 -0.6390 -2.4940 4.1090 C.3 1 UNK -0.0514 12 C8 0.1320 -2.2210 2.8160 C.3 1 UNK -0.0343 13 H 2.0694 0.0576 -1.3039 H 1 UNK 0.1115 14 H1 -0.5368 1.8801 -0.8568 H 1 UNK 0.0245 15 H2 0.9848 1.8965 0.0021 H 1 UNK 0.0245 16 H3 -0.5197 1.8712 0.8904 H 1 UNK 0.0245 17 H4 0.5027 -0.3492 -0.8784 H 1 UNK 0.0462 18 H5 -1.0018 -0.3745 0.0099 H 1 UNK 0.0462 19 H6 -1.0646 -0.5315 2.2767 H 1 UNK 0.0501 20 H7 0.4122 1.1649 3.2744 H 1 UNK 0.0283 21 H8 1.5607 -0.0824 3.6957 H 1 UNK 0.0283 22 H9 -1.2837 0.0814 4.6889 H 1 UNK 0.0266 23 H10 0.1386 0.4826 5.6215 H 1 UNK 0.0266 24 H11 0.9497 -1.8267 5.3777 H 1 UNK 0.0265 25 H12 -0.6257 -1.7985 6.1326 H 1 UNK 0.0265 26 H13 -0.5272 -3.5229 4.3806 H 1 UNK 0.0266 27 H14 -1.6757 -2.2756 3.9593 H 1 UNK 0.0266 28 H15 1.1687 -2.4394 2.9661 H 1 UNK 0.0283 29 H16 -0.2536 -2.8406 2.0335 H 1 UNK 0.0283 @BOND 1 4 2 1 2 6 5 1 3 6 1 1 4 2 1 am 5 2 3 2 6 1 7 1 7 7 12 1 8 7 8 1 9 12 11 1 10 8 9 1 11 11 10 1 12 9 10 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 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 12 28 1 29 12 29 1 @MOLECULE FDBF05939 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7110 -0.4890 1.1890 N.am 1 UNK -0.3066 2 C 2.0420 -0.6960 1.1420 C.2 1 UNK 0.2719 3 O 2.6300 -1.0990 2.1270 O.2 1 UNK -0.2630 4 S 2.9300 -0.3820 -0.3470 S.3 1 UNK -0.0680 5 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0495 6 C2 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0095 7 C3 4.6020 -0.8240 0.1850 C.3 1 UNK -0.0004 8 C4 5.5770 -0.6260 -0.9780 C.3 1 UNK -0.0557 9 H 0.2150 -0.6638 2.0213 H 1 UNK 0.1495 10 H1 -0.5368 1.8801 -0.8568 H 1 UNK 0.0245 11 H2 0.9848 1.8965 0.0021 H 1 UNK 0.0245 12 H3 -0.5197 1.8712 0.8904 H 1 UNK 0.0245 13 H4 0.5027 -0.3492 -0.8784 H 1 UNK 0.0459 14 H5 -1.0018 -0.3745 0.0099 H 1 UNK 0.0459 15 H6 4.8924 -0.1996 1.0040 H 1 UNK 0.0378 16 H7 4.6187 -1.8484 0.4937 H 1 UNK 0.0378 17 H8 5.5604 0.3983 -1.2869 H 1 UNK 0.0238 18 H9 5.2866 -1.2503 -1.7971 H 1 UNK 0.0238 19 H10 6.5656 -0.8876 -0.6631 H 1 UNK 0.0238 @BOND 1 8 7 1 2 4 7 1 3 4 2 1 4 6 5 1 5 6 1 1 6 2 1 am 7 2 3 2 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 7 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF05940 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7110 -0.4890 1.1890 N.am 1 UNK -0.3035 2 C 2.0420 -0.6960 1.1420 C.2 1 UNK 0.2721 3 O 2.6300 -1.0990 2.1270 O.2 1 UNK -0.2630 4 S 2.9300 -0.3820 -0.3470 S.3 1 UNK -0.0680 5 C1 4.6020 -0.8240 0.1850 C.3 1 UNK -0.0004 6 C2 5.5770 -0.6260 -0.9780 C.3 1 UNK -0.0557 7 C3 -0.0280 -0.7500 2.4270 C.3 1 UNK 0.0239 8 C4 0.5240 0.1360 3.5460 C.3 1 UNK -0.0345 9 C5 -0.2470 -0.1370 4.8390 C.3 1 UNK -0.0514 10 C6 -0.0870 -1.6080 5.2280 C.3 1 UNK -0.0529 11 C7 -0.6390 -2.4940 4.1090 C.3 1 UNK -0.0514 12 C8 0.1320 -2.2210 2.8160 C.3 1 UNK -0.0345 13 H 0.2352 -0.1624 0.3914 H 1 UNK 0.1498 14 H1 4.8924 -0.1996 1.0040 H 1 UNK 0.0378 15 H2 4.6187 -1.8484 0.4937 H 1 UNK 0.0378 16 H3 5.5604 0.3983 -1.2869 H 1 UNK 0.0238 17 H4 5.2866 -1.2503 -1.7971 H 1 UNK 0.0238 18 H5 6.5656 -0.8876 -0.6631 H 1 UNK 0.0238 19 H6 -1.0646 -0.5315 2.2767 H 1 UNK 0.0498 20 H7 0.4122 1.1649 3.2744 H 1 UNK 0.0283 21 H8 1.5607 -0.0824 3.6957 H 1 UNK 0.0283 22 H9 -1.2837 0.0814 4.6889 H 1 UNK 0.0266 23 H10 0.1386 0.4826 5.6215 H 1 UNK 0.0266 24 H11 0.9497 -1.8267 5.3777 H 1 UNK 0.0265 25 H12 -0.6257 -1.7985 6.1326 H 1 UNK 0.0265 26 H13 -0.5272 -3.5229 4.3806 H 1 UNK 0.0266 27 H14 -1.6757 -2.2756 3.9593 H 1 UNK 0.0266 28 H15 1.1687 -2.4394 2.9661 H 1 UNK 0.0283 29 H16 -0.2536 -2.8406 2.0335 H 1 UNK 0.0283 @BOND 1 6 5 1 2 4 5 1 3 4 2 1 4 2 1 am 5 2 3 2 6 1 7 1 7 7 12 1 8 7 8 1 9 12 11 1 10 8 9 1 11 11 10 1 12 9 10 1 13 1 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 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 12 28 1 29 12 29 1 @MOLECULE FDBF05941 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0280 -0.7500 2.4270 C.3 1 UNK -0.0531 2 C1 0.5240 0.1360 3.5460 C.3 1 UNK -0.0531 3 C2 -0.2470 -0.1370 4.8390 C.3 1 UNK -0.0531 4 C3 -0.0870 -1.6080 5.2280 C.3 1 UNK -0.0531 5 C4 -0.6390 -2.4940 4.1090 C.3 1 UNK -0.0531 6 C5 0.1320 -2.2210 2.8160 C.3 1 UNK -0.0531 7 H 0.5109 -0.5595 1.5225 H 1 UNK 0.0265 8 H1 -1.0646 -0.5312 2.2771 H 1 UNK 0.0265 9 H2 0.4122 1.1649 3.2744 H 1 UNK 0.0265 10 H3 1.5607 -0.0824 3.6957 H 1 UNK 0.0265 11 H4 -1.2837 0.0814 4.6889 H 1 UNK 0.0265 12 H5 0.1386 0.4826 5.6215 H 1 UNK 0.0265 13 H6 -0.6259 -1.7985 6.1325 H 1 UNK 0.0265 14 H7 0.9496 -1.8268 5.3779 H 1 UNK 0.0265 15 H8 -1.6756 -2.2752 3.9592 H 1 UNK 0.0265 16 H9 -0.5276 -3.5229 4.3806 H 1 UNK 0.0265 17 H10 1.1687 -2.4394 2.9661 H 1 UNK 0.0265 18 H11 -0.2536 -2.8406 2.0335 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 FDBF05942 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0000 0.1940 2.2670 O.2 1 UNK -0.2664 2 C 1.2000 0.4030 2.8660 C.ar 1 UNK 0.2648 3 N 2.3180 0.0630 2.2490 N.ar 1 UNK -0.2419 4 N1 3.4730 0.2470 2.7770 N.ar 1 UNK -0.1593 5 C1 3.6260 0.7790 3.9750 C.ar 1 UNK 0.1495 6 C2 2.5140 1.1670 4.7090 C.ar 1 UNK -0.0180 7 C3 1.2590 0.9750 4.1410 C.ar 1 UNK 0.0070 8 Cl 5.2190 0.9930 4.6320 Cl 1 UNK -0.0602 9 H 2.2630 -0.3450 1.3547 H 1 UNK 0.1922 10 H1 2.6151 1.5850 5.6471 H 1 UNK 0.0650 11 H2 0.3994 1.2457 4.6439 H 1 UNK 0.0673 @BOND 1 3 4 ar 2 3 2 ar 3 1 2 2 4 4 5 ar 5 2 7 ar 6 5 8 1 7 5 6 ar 8 7 6 ar 9 3 9 1 10 6 10 1 11 7 11 1 @MOLECULE FDBF05943 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0960 1.9340 0.0430 C.3 1 UNK -0.0362 2 C1 0.0360 0.4350 -0.1000 C.ar 1 UNK -0.0087 3 C2 -0.0070 -0.3690 1.0300 C.ar 1 UNK 0.1232 4 C3 -0.0680 -1.7480 0.8950 C.ar 1 UNK -0.0026 5 C4 -0.0740 -2.3180 -0.3630 C.ar 1 UNK -0.0548 6 C5 -0.0250 -1.5150 -1.4880 C.ar 1 UNK -0.0610 7 C6 0.0300 -0.1400 -1.3560 C.ar 1 UNK -0.0554 8 C7 -0.1210 -2.6250 2.1200 C.3 1 UNK -0.0124 9 C8 1.0110 -3.6350 2.3150 C.3 1 UNK -0.0455 10 C9 -0.3830 -4.1170 1.9100 C.3 1 UNK -0.0455 11 O -0.0000 0.1940 2.2670 O.3 1 UNK -0.5062 12 H 0.1231 2.3841 -0.9274 H 1 UNK 0.0279 13 H1 0.9766 2.2054 0.5868 H 1 UNK 0.0279 14 H2 -0.7691 2.2768 0.5711 H 1 UNK 0.0279 15 H3 -0.1151 -3.3443 -0.4637 H 1 UNK 0.0622 16 H4 -0.0295 -1.9428 -2.4271 H 1 UNK 0.0618 17 H5 0.0666 0.4575 -2.1966 H 1 UNK 0.0621 18 H6 -0.5615 -1.8562 2.7198 H 1 UNK 0.0350 19 H7 1.8169 -3.6776 1.6124 H 1 UNK 0.0271 20 H8 1.6906 -3.8660 3.1085 H 1 UNK 0.0271 21 H9 -0.5522 -4.4969 0.9241 H 1 UNK 0.0271 22 H10 -1.0825 -4.8250 2.3029 H 1 UNK 0.0271 23 H11 0.0412 1.1257 2.3575 H 1 UNK 0.2922 @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 3 11 1 10 10 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 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 @MOLECULE FDBF05944 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2000 0.4030 2.8660 C.ar 1 UNK 0.0501 2 N 2.3180 0.0630 2.2490 N.ar 1 UNK -0.1563 3 N1 3.4730 0.2470 2.7770 N.ar 1 UNK -0.1376 4 C1 3.6260 0.7790 3.9750 C.ar 1 UNK 0.1515 5 C2 2.5140 1.1670 4.7090 C.ar 1 UNK -0.0216 6 C3 1.2590 0.9750 4.1410 C.ar 1 UNK -0.0390 7 Cl 5.2190 0.9930 4.6320 Cl 1 UNK -0.0601 8 H 0.2878 0.2472 2.4093 H 1 UNK 0.0848 9 H1 2.6151 1.5850 5.6471 H 1 UNK 0.0649 10 H2 0.3994 1.2457 4.6439 H 1 UNK 0.0634 @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 5 9 1 10 6 10 1 @MOLECULE FDBF05945 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1280 1.3310 4.8030 O.co2 1 UNK -0.5317 2 C -0.4860 0.3740 5.5250 C.2 1 UNK 0.1278 3 O1 -0.0700 -0.7670 5.4980 O.co2 1 UNK -0.5317 4 N -1.5610 0.6820 6.2770 N.am 1 UNK -0.3128 5 C1 -2.2480 -0.3470 7.0740 C.3 1 UNK 0.0367 6 C2 -2.3980 0.1810 8.5100 C.3 1 UNK 0.0634 7 O2 -3.0140 1.4700 8.4730 O.3 1 UNK -0.3767 8 C3 -2.2490 2.4650 7.7890 C.3 1 UNK 0.0634 9 C4 -2.0870 2.0560 6.3210 C.3 1 UNK 0.0367 10 H -1.6710 -1.2481 7.0775 H 1 UNK 0.0487 11 H1 -3.2095 -0.5592 6.6551 H 1 UNK 0.0487 12 H2 -1.4331 0.2581 8.9659 H 1 UNK 0.0575 13 H3 -3.0044 -0.4918 9.0797 H 1 UNK 0.0575 14 H4 -1.2848 2.5511 8.2449 H 1 UNK 0.0575 15 H5 -2.7526 3.4074 7.8459 H 1 UNK 0.0575 16 H6 -3.0358 2.0957 5.8280 H 1 UNK 0.0487 17 H7 -1.4135 2.7236 5.8255 H 1 UNK 0.0487 @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 8 14 1 15 8 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF05946 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -9.0630 -0.0420 3.6080 C.2 1 UNK 0.1502 2 O -9.1390 -0.6460 2.5590 O.2 1 UNK -0.2957 3 C1 -7.2420 1.3910 2.6920 C.ar 1 UNK -0.0515 4 C2 -8.0950 1.0490 3.7570 C.ar 1 UNK 0.0142 5 C3 -8.0030 1.7500 4.9660 C.ar 1 UNK -0.0515 6 C4 -7.0910 2.7730 5.0990 C.ar 1 UNK -0.0611 7 C5 -6.2570 3.1100 4.0440 C.ar 1 UNK -0.0617 8 C6 -6.3290 2.4260 2.8480 C.ar 1 UNK -0.0611 9 H -9.6796 -0.2960 4.3956 H 1 UNK 0.1081 10 H1 -7.2943 0.8756 1.7995 H 1 UNK 0.0624 11 H2 -8.6180 1.5001 5.7562 H 1 UNK 0.0624 12 H3 -7.0279 3.2917 5.9889 H 1 UNK 0.0618 13 H4 -5.5770 3.8785 4.1542 H 1 UNK 0.0618 14 H5 -5.7038 2.6837 2.0684 H 1 UNK 0.0618 @BOND 1 2 1 2 2 3 8 ar 3 3 4 ar 4 8 7 ar 5 1 4 1 6 4 5 ar 7 7 6 ar 8 5 6 ar 9 1 9 1 10 3 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 @MOLECULE FDBF05947 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -9.0630 -0.0420 3.6080 C.2 1 UNK 0.1234 2 O -9.1390 -0.6460 2.5590 O.2 1 UNK -0.3007 3 C1 -9.9650 -0.4110 4.7570 C.3 1 UNK 0.0145 4 C2 -10.4140 -1.8700 4.8620 C.3 1 UNK -0.0432 5 C3 -11.4100 -0.7930 4.4270 C.3 1 UNK -0.0432 6 H -8.3804 0.7248 3.7136 H 1 UNK 0.1029 7 H1 -9.4992 0.2876 5.4202 H 1 UNK 0.0374 8 H2 -10.0618 -2.5904 4.1536 H 1 UNK 0.0272 9 H3 -10.3926 -2.6147 5.6300 H 1 UNK 0.0272 10 H4 -11.7542 -0.7602 3.4144 H 1 UNK 0.0272 11 H5 -12.3734 -0.4725 4.7648 H 1 UNK 0.0272 @BOND 1 2 1 2 2 1 3 1 3 5 3 1 4 5 4 1 5 3 4 1 6 1 6 1 7 3 7 1 8 4 8 1 9 4 9 1 10 5 10 1 11 5 11 1 @MOLECULE FDBF05948 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -9.0630 -0.0420 3.6080 C.2 1 UNK 0.1662 2 O -9.1390 -0.6460 2.5590 O.2 1 UNK -0.2918 3 C1 -9.9650 -0.4110 4.7570 C.3 1 UNK 0.0222 4 C2 -10.4140 -1.8700 4.8620 C.3 1 UNK -0.0425 5 C3 -11.4100 -0.7930 4.4270 C.3 1 UNK -0.0425 6 C4 -7.2420 1.3910 2.6920 C.ar 1 UNK -0.0513 7 C5 -8.0950 1.0490 3.7570 C.ar 1 UNK 0.0177 8 C6 -8.0030 1.7500 4.9660 C.ar 1 UNK -0.0513 9 C7 -7.0910 2.7730 5.0990 C.ar 1 UNK -0.0611 10 C8 -6.2570 3.1100 4.0440 C.ar 1 UNK -0.0617 11 C9 -6.3290 2.4260 2.8480 C.ar 1 UNK -0.0611 12 H -9.4992 0.2876 5.4202 H 1 UNK 0.0381 13 H1 -10.0618 -2.5904 4.1536 H 1 UNK 0.0272 14 H2 -10.3926 -2.6147 5.6300 H 1 UNK 0.0272 15 H3 -11.7542 -0.7602 3.4144 H 1 UNK 0.0272 16 H4 -12.3734 -0.4725 4.7648 H 1 UNK 0.0272 17 H5 -7.2943 0.8756 1.7995 H 1 UNK 0.0624 18 H6 -8.6180 1.5001 5.7562 H 1 UNK 0.0624 19 H7 -7.0279 3.2917 5.9889 H 1 UNK 0.0618 20 H8 -5.5770 3.8785 4.1542 H 1 UNK 0.0618 21 H9 -5.7038 2.6837 2.0684 H 1 UNK 0.0618 @BOND 1 2 1 2 2 6 11 ar 3 6 7 ar 4 11 10 ar 5 1 7 1 6 1 3 1 7 7 8 ar 8 10 9 ar 9 5 3 1 10 5 4 1 11 3 4 1 12 8 9 ar 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 8 18 1 20 9 19 1 21 10 20 1 22 11 21 1 @MOLECULE FDBF05949 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7000 -5.2180 2.9830 C.3 1 UNK -0.0440 2 C1 -3.9550 -6.4550 2.1190 C.3 1 UNK -0.0063 3 S -5.1610 -7.5220 2.9640 S.3 1 UNK -0.1607 4 C2 -6.5320 -6.3740 3.2850 C.3 1 UNK -0.0063 5 C3 -5.9870 -5.1450 4.0180 C.3 1 UNK -0.0440 6 C4 -4.9870 -4.4100 3.1300 C.3 1 UNK -0.0516 7 H -2.9510 -4.6104 2.5197 H 1 UNK 0.0273 8 H1 -3.3673 -5.5283 3.9515 H 1 UNK 0.0273 9 H2 -3.0391 -6.9897 1.9773 H 1 UNK 0.0376 10 H3 -4.3376 -6.1591 1.1646 H 1 UNK 0.0376 11 H4 -7.2700 -6.8562 3.8914 H 1 UNK 0.0376 12 H5 -6.9800 -6.0760 2.3601 H 1 UNK 0.0376 13 H6 -5.4998 -5.4563 4.9183 H 1 UNK 0.0273 14 H7 -6.7978 -4.4877 4.2534 H 1 UNK 0.0273 15 H8 -5.4199 -4.2600 2.1631 H 1 UNK 0.0266 16 H9 -4.7526 -3.4689 3.5819 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 5 6 1 7 1 7 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 6 16 1 @MOLECULE FDBF05950 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.1590 -0.8250 0.8110 O.3 1 UNK -0.5039 2 C 6.8480 0.2930 0.4680 C.ar 1 UNK 0.1520 3 C1 8.2250 0.2270 0.2720 C.ar 1 UNK 0.1658 4 C2 8.9270 1.3600 -0.0830 C.ar 1 UNK -0.0054 5 C3 8.2560 2.5760 -0.2330 C.ar 1 UNK 0.0547 6 C4 6.8750 2.6390 -0.0290 C.ar 1 UNK -0.0407 7 C5 6.1790 1.5020 0.3190 C.ar 1 UNK -0.0161 8 F 8.8710 -0.9500 0.4180 F 1 UNK -0.2016 9 C6 8.9820 3.7560 -0.5950 C.1 1 UNK 0.0992 10 N 9.5570 4.6930 -0.8820 N.1 1 UNK -0.1909 11 H 6.6094 -1.6405 0.9116 H 1 UNK 0.2923 12 H1 9.9461 1.3095 -0.2375 H 1 UNK 0.0660 13 H2 6.3770 3.5362 -0.1389 H 1 UNK 0.0631 14 H3 5.1590 1.5482 0.4693 H 1 UNK 0.0655 @BOND 1 10 9 3 2 9 5 1 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 6 7 ar 7 3 8 1 8 3 2 ar 9 7 2 ar 10 2 1 1 11 1 11 1 12 4 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF05951 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6910 -0.4850 1.1310 O.3 1 UNK -0.5068 2 O1 6.1590 -0.8250 0.8110 O.3 1 UNK -0.4531 3 C 2.0460 -0.5690 1.0520 C.ar 1 UNK 0.1171 4 C1 2.8110 -0.5490 2.2090 C.ar 1 UNK -0.0167 5 C2 4.1870 -0.6390 2.1290 C.ar 1 UNK -0.0159 6 C3 4.8040 -0.7400 0.8900 C.ar 1 UNK 0.1288 7 C4 4.0390 -0.7550 -0.2670 C.ar 1 UNK -0.0159 8 C5 2.6630 -0.6700 -0.1860 C.ar 1 UNK -0.0167 9 C6 6.8480 0.2930 0.4680 C.ar 1 UNK 0.1635 10 C7 8.2250 0.2270 0.2720 C.ar 1 UNK 0.1666 11 C8 8.9270 1.3600 -0.0830 C.ar 1 UNK -0.0054 12 C9 8.2560 2.5760 -0.2330 C.ar 1 UNK 0.0547 13 C10 6.8750 2.6390 -0.0290 C.ar 1 UNK -0.0407 14 C11 6.1790 1.5020 0.3190 C.ar 1 UNK -0.0152 15 F 8.8710 -0.9500 0.4180 F 1 UNK -0.2016 16 C12 8.9820 3.7560 -0.5950 C.1 1 UNK 0.0992 17 N 9.5570 4.6930 -0.8820 N.1 1 UNK -0.1909 18 H 0.1744 -0.4985 0.3494 H 1 UNK 0.2921 19 H1 2.3520 -0.4669 3.1296 H 1 UNK 0.0655 20 H2 4.7559 -0.6311 2.9900 H 1 UNK 0.0655 21 H3 4.4981 -0.8297 -1.1882 H 1 UNK 0.0655 22 H4 2.0938 -0.6816 -1.0467 H 1 UNK 0.0655 23 H5 9.9461 1.3095 -0.2375 H 1 UNK 0.0660 24 H6 6.3770 3.5362 -0.1389 H 1 UNK 0.0631 25 H7 5.1590 1.5482 0.4693 H 1 UNK 0.0655 @BOND 1 17 16 3 2 16 12 1 3 7 8 ar 4 7 6 ar 5 12 11 ar 6 12 13 ar 7 8 3 ar 8 11 10 ar 9 13 14 ar 10 10 15 1 11 10 9 ar 12 14 9 ar 13 9 2 1 14 2 6 1 15 6 5 ar 16 3 1 1 17 3 4 ar 18 5 4 ar 19 1 18 1 20 4 19 1 21 5 20 1 22 7 21 1 23 8 22 1 24 11 23 1 25 13 24 1 26 14 25 1 @MOLECULE FDBF05952 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.8480 0.2930 0.4680 C.ar 1 UNK -0.0264 2 C1 8.2250 0.2270 0.2720 C.ar 1 UNK 0.1246 3 C2 8.9270 1.3600 -0.0830 C.ar 1 UNK -0.0091 4 C3 8.2560 2.5760 -0.2330 C.ar 1 UNK 0.0545 5 C4 6.8750 2.6390 -0.0290 C.ar 1 UNK -0.0442 6 C5 6.1790 1.5020 0.3190 C.ar 1 UNK -0.0578 7 F 8.8710 -0.9500 0.4180 F 1 UNK -0.2054 8 C6 8.9820 3.7560 -0.5950 C.1 1 UNK 0.0992 9 N 9.5570 4.6930 -0.8820 N.1 1 UNK -0.1909 10 H 6.3231 -0.5577 0.7245 H 1 UNK 0.0646 11 H1 9.9461 1.3095 -0.2375 H 1 UNK 0.0659 12 H2 6.3770 3.5362 -0.1389 H 1 UNK 0.0630 13 H3 5.1590 1.5482 0.4693 H 1 UNK 0.0619 @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 8 1 8 5 6 ar 9 8 9 3 10 1 10 1 11 3 11 1 12 5 12 1 13 6 13 1 @MOLECULE FDBF05953 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4610 0.0100 C.3 1 UNK 0.1404 2 N 0.0020 -0.0040 0.0020 N.ar 1 UNK -0.2065 3 C1 0.0220 -0.6500 1.1520 C.ar 1 UNK 0.1710 4 C2 0.0360 -2.0290 1.1900 C.ar 1 UNK 0.0021 5 C3 0.0400 -2.7400 -0.0130 C.ar 1 UNK -0.0506 6 C4 0.0240 -2.0160 -1.2080 C.ar 1 UNK 0.0021 7 C5 0.0050 -0.6370 -1.1550 C.ar 1 UNK 0.1710 8 H -0.0179 1.8122 1.0207 H 1 UNK 0.0993 9 H1 -0.8989 1.8084 -0.4882 H 1 UNK 0.0993 10 H2 0.8482 1.8323 -0.4967 H 1 UNK 0.0993 11 H3 0.0272 -0.1165 2.0354 H 1 UNK 0.1376 12 H4 0.0434 -2.5280 2.0933 H 1 UNK 0.0677 13 H5 0.0544 -3.7719 -0.0187 H 1 UNK 0.0621 14 H6 0.0264 -2.5051 -2.1167 H 1 UNK 0.0677 15 H7 -0.0070 -0.0939 -2.0325 H 1 UNK 0.1376 @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 1 8 1 9 1 9 1 10 1 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 7 15 1 @MOLECULE FDBF05954 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK 0.0249 2 Cl -2.2770 0.0480 1.4960 Cl 1 UNK -0.1251 3 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0616 4 C2 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0333 5 C3 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0616 6 H -1.4182 -1.6039 0.0077 H 1 UNK 0.0432 7 H1 -1.9506 -0.1803 -0.8541 H 1 UNK 0.0432 8 H2 -0.5364 1.8801 -0.8570 H 1 UNK 0.0233 9 H3 0.9848 1.8965 0.0025 H 1 UNK 0.0233 10 H4 -0.5200 1.8712 0.8902 H 1 UNK 0.0233 11 H5 0.5031 -0.3488 -0.8783 H 1 UNK 0.0307 12 H6 0.2408 -0.1662 2.1223 H 1 UNK 0.0233 13 H7 1.7457 -0.1404 1.2347 H 1 UNK 0.0233 14 H8 0.7568 -1.5809 1.2359 H 1 UNK 0.0233 @BOND 1 4 3 1 2 4 1 1 3 4 5 1 4 1 2 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 5 12 1 12 5 13 1 13 5 14 1 @MOLECULE FDBF05955 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2180 1.5460 0.2150 C.3 1 UNK -0.0412 2 C1 -0.1980 0.0990 -0.0580 C.3 1 UNK 0.0354 3 C2 1.2640 0.5200 -0.2270 C.3 1 UNK -0.0412 4 C3 -0.5400 -0.7620 1.1310 C.2 1 UNK 0.2136 5 N -0.9760 -0.2150 2.2250 N.am 1 UNK -0.3291 6 O -0.3940 -2.1010 1.0580 O.2 1 UNK -0.2757 7 H 0.2260 1.9203 1.2174 H 1 UNK 0.0273 8 H1 -0.0991 2.5042 -0.1403 H 1 UNK 0.0273 9 H2 -0.9267 -0.3743 -0.6824 H 1 UNK 0.0394 10 H3 2.0032 0.1768 0.4663 H 1 UNK 0.0273 11 H4 1.9810 0.4635 -1.0192 H 1 UNK 0.0273 12 H5 -1.0825 0.7623 2.2782 H 1 UNK 0.1449 13 H6 -1.2000 -0.7776 3.0013 H 1 UNK 0.1449 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 2 4 1 5 4 5 am 6 4 6 2 7 1 7 1 8 1 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 5 12 1 13 5 13 1 @MOLECULE FDBF05956 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6910 -6.3140 -5.0410 C.3 1 UNK -0.0397 2 C1 3.7250 -6.0830 -3.9070 C.ar 1 UNK -0.0503 3 C2 3.4250 -4.7930 -3.5090 C.ar 1 UNK -0.0571 4 C3 2.5370 -4.5780 -2.4740 C.ar 1 UNK -0.0402 5 C4 1.9530 -5.6590 -1.8260 C.ar 1 UNK 0.0348 6 C5 2.2610 -6.9530 -2.2250 C.ar 1 UNK -0.0402 7 C6 3.1460 -7.1610 -3.2640 C.ar 1 UNK -0.0571 8 N 1.0560 -5.4440 -0.7740 N.am 1 UNK -0.2696 9 C7 1.0230 -6.3160 0.2890 C.2 1 UNK 0.3013 10 N1 0.1160 -6.1810 1.2130 N.am 1 UNK -0.3131 11 O 1.9310 -7.3130 0.3750 O.2 1 UNK -0.2527 12 H 5.0350 -5.3720 -5.4140 H 1 UNK 0.0278 13 H1 4.1986 -6.8499 -5.8254 H 1 UNK 0.0278 14 H2 5.5250 -6.8842 -4.6885 H 1 UNK 0.0278 15 H3 3.8652 -3.9906 -3.9859 H 1 UNK 0.0621 16 H4 2.3073 -3.6152 -2.1821 H 1 UNK 0.0636 17 H5 1.8289 -7.7582 -1.7454 H 1 UNK 0.0636 18 H6 3.3755 -8.1223 -3.5609 H 1 UNK 0.0621 19 H7 0.4490 -4.6692 -0.7947 H 1 UNK 0.1564 20 H8 -0.5458 -5.4548 1.1508 H 1 UNK 0.1465 21 H9 0.0918 -6.8051 1.9740 H 1 UNK 0.1465 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 7 6 ar 6 4 5 ar 7 6 5 ar 8 5 8 1 9 8 9 am 10 9 11 2 11 9 10 am 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 @MOLECULE FDBF05957 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0720 -7.1180 2.3380 C.3 1 UNK 0.0189 2 C1 1.3610 -6.9980 3.1540 C.3 1 UNK -0.0468 3 C2 -1.1280 -6.7890 3.2290 C.3 1 UNK -0.0468 4 C3 4.6910 -6.3140 -5.0410 C.3 1 UNK -0.0397 5 C4 3.7250 -6.0830 -3.9070 C.ar 1 UNK -0.0503 6 C5 3.4250 -4.7930 -3.5090 C.ar 1 UNK -0.0571 7 C6 2.5370 -4.5780 -2.4740 C.ar 1 UNK -0.0402 8 C7 1.9530 -5.6590 -1.8260 C.ar 1 UNK 0.0348 9 C8 2.2610 -6.9530 -2.2250 C.ar 1 UNK -0.0402 10 C9 3.1460 -7.1610 -3.2640 C.ar 1 UNK -0.0571 11 N 1.0560 -5.4440 -0.7740 N.am 1 UNK -0.2695 12 C10 1.0230 -6.3160 0.2890 C.2 1 UNK 0.3041 13 N1 0.1160 -6.1810 1.2130 N.am 1 UNK -0.2968 14 O 1.9310 -7.3130 0.3750 O.2 1 UNK -0.2525 15 H -0.0225 -8.1168 1.9661 H 1 UNK 0.0493 16 H1 1.4559 -5.9993 3.5261 H 1 UNK 0.0247 17 H2 2.2001 -7.2278 2.5311 H 1 UNK 0.0247 18 H3 1.3283 -7.6830 3.9753 H 1 UNK 0.0247 19 H4 -1.0331 -5.7901 3.6006 H 1 UNK 0.0247 20 H5 -1.1605 -7.4736 4.0506 H 1 UNK 0.0247 21 H6 -2.0294 -6.8732 2.6587 H 1 UNK 0.0247 22 H7 5.0350 -5.3720 -5.4140 H 1 UNK 0.0278 23 H8 4.1986 -6.8499 -5.8254 H 1 UNK 0.0278 24 H9 5.5250 -6.8842 -4.6885 H 1 UNK 0.0278 25 H10 3.8652 -3.9906 -3.9859 H 1 UNK 0.0621 26 H11 2.3073 -3.6152 -2.1821 H 1 UNK 0.0636 27 H12 1.8289 -7.7582 -1.7454 H 1 UNK 0.0636 28 H13 3.3755 -8.1223 -3.5609 H 1 UNK 0.0621 29 H14 0.4490 -4.6692 -0.7947 H 1 UNK 0.1564 30 H15 -0.5402 -5.4493 1.1557 H 1 UNK 0.1505 @BOND 1 4 5 1 2 5 6 ar 3 5 10 ar 4 6 7 ar 5 10 9 ar 6 7 8 ar 7 9 8 ar 8 8 11 1 9 11 12 am 10 12 14 2 11 12 13 am 12 13 1 1 13 1 2 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 4 22 1 23 4 23 1 24 4 24 1 25 6 25 1 26 7 26 1 27 9 27 1 28 10 28 1 29 11 29 1 30 13 30 1 @MOLECULE FDBF05958 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0267 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.1543 3 Cl -1.6890 -0.6280 0.0150 Cl 1 UNK -0.0948 4 Cl1 0.8460 -0.5860 -1.4810 Cl 1 UNK -0.0948 5 C2 0.7310 -0.5030 1.2230 C.2 1 UNK 0.0770 6 O 0.7910 0.1850 2.2140 O.co2 1 UNK -0.5468 7 O1 1.3140 -1.7120 1.2090 O.co2 1 UNK -0.5468 8 H -0.5199 1.8712 0.8902 H 1 UNK 0.0262 9 H1 -0.5365 1.8801 -0.8570 H 1 UNK 0.0262 10 H2 0.9848 1.8965 0.0024 H 1 UNK 0.0262 @BOND 1 1 2 1 2 2 5 1 3 2 3 1 4 2 4 1 5 5 6 ar 6 5 7 ar 7 1 8 1 8 1 9 1 9 1 10 1 @MOLECULE FDBF05959 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1430 -1.7310 -1.8110 C.ar 1 UNK 0.0390 2 C1 -3.9190 -0.4570 -2.3160 C.ar 1 UNK -0.0290 3 C2 -4.9870 0.3260 -2.7090 C.ar 1 UNK -0.0571 4 C3 -6.2790 -0.1530 -2.5880 C.ar 1 UNK -0.0611 5 C4 -6.5050 -1.4190 -2.0800 C.ar 1 UNK -0.0571 6 C5 -5.4410 -2.2090 -1.6920 C.ar 1 UNK -0.0290 7 C6 -5.6880 -3.5890 -1.1380 C.3 1 UNK -0.0379 8 C7 -2.5120 0.0660 -2.4490 C.3 1 UNK -0.0379 9 N -3.0620 -2.5290 -1.4190 N.am 1 UNK -0.2876 10 C8 -2.5540 -3.4410 -2.2700 C.2 1 UNK 0.2041 11 O -3.0330 -3.5710 -3.3770 O.2 1 UNK -0.2792 12 H -4.8208 1.2693 -3.0933 H 1 UNK 0.0621 13 H1 -7.0757 0.4356 -2.8774 H 1 UNK 0.0618 14 H2 -7.4699 -1.7739 -1.9907 H 1 UNK 0.0621 15 H3 -6.7400 -3.7835 -1.1211 H 1 UNK 0.0278 16 H4 -5.2981 -3.6491 -0.1434 H 1 UNK 0.0278 17 H5 -5.2012 -4.3140 -1.7563 H 1 UNK 0.0278 18 H6 -2.5364 1.0566 -2.8529 H 1 UNK 0.0278 19 H7 -1.9546 -0.5720 -3.1026 H 1 UNK 0.0278 20 H8 -2.0460 0.0848 -1.4860 H 1 UNK 0.0278 21 H9 -2.6728 -2.4236 -0.5209 H 1 UNK 0.1546 22 H10 -1.7571 -4.0293 -1.9803 H 1 UNK 0.1255 @BOND 1 11 10 2 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 8 2 1 6 2 1 ar 7 10 9 am 8 5 6 ar 9 1 6 ar 10 1 9 1 11 6 7 1 12 3 12 1 13 4 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 9 21 1 22 10 22 1 @MOLECULE FDBF05960 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3570 -2.9580 0.8860 O.3 1 UNK -0.3948 2 C -4.0750 -6.4060 2.1880 C.3 1 UNK -0.0606 3 C1 -4.1150 -4.8770 2.1440 C.3 1 UNK -0.0235 4 C2 -3.6020 -4.3150 3.4720 C.3 1 UNK -0.0606 5 C3 -3.2290 -4.3760 1.0020 C.3 1 UNK 0.0465 6 H -2.7950 -2.6408 0.1618 H 1 UNK 0.2094 7 H1 -4.4336 -6.7990 1.2597 H 1 UNK 0.0233 8 H2 -4.6949 -6.7562 2.9868 H 1 UNK 0.0233 9 H3 -3.0686 -6.7320 2.3483 H 1 UNK 0.0233 10 H4 -5.1215 -4.5511 1.9836 H 1 UNK 0.0317 11 H5 -2.5956 -4.6410 3.6322 H 1 UNK 0.0233 12 H6 -4.2218 -4.6653 4.2707 H 1 UNK 0.0233 13 H7 -3.6300 -3.2458 3.4414 H 1 UNK 0.0233 14 H8 -2.2089 -4.6264 1.2060 H 1 UNK 0.0560 15 H9 -3.5336 -4.8374 0.0859 H 1 UNK 0.0560 @BOND 1 1 5 1 2 5 3 1 3 3 2 1 4 3 4 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 4 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF05961 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1430 -1.7310 -1.8110 C.ar 1 UNK 0.0415 2 C1 -3.9190 -0.4570 -2.3160 C.ar 1 UNK -0.0288 3 C2 -4.9870 0.3260 -2.7090 C.ar 1 UNK -0.0571 4 C3 -6.2790 -0.1530 -2.5880 C.ar 1 UNK -0.0611 5 C4 -6.5050 -1.4190 -2.0800 C.ar 1 UNK -0.0571 6 C5 -5.4410 -2.2090 -1.6920 C.ar 1 UNK -0.0288 7 C6 -5.6880 -3.5890 -1.1380 C.3 1 UNK -0.0379 8 C7 -2.5120 0.0660 -2.4490 C.3 1 UNK -0.0379 9 N -3.0620 -2.5290 -1.4190 N.am 1 UNK -0.2765 10 C8 -2.5540 -3.4410 -2.2700 C.2 1 UNK 0.2065 11 O -3.0330 -3.5710 -3.3770 O.2 1 UNK -0.2790 12 C9 -2.4840 -2.3720 -0.0820 C.3 1 UNK 0.0081 13 H -4.8208 1.2693 -3.0933 H 1 UNK 0.0621 14 H1 -7.0757 0.4356 -2.8774 H 1 UNK 0.0618 15 H2 -7.4699 -1.7739 -1.9907 H 1 UNK 0.0621 16 H3 -6.7400 -3.7835 -1.1211 H 1 UNK 0.0278 17 H4 -5.2981 -3.6491 -0.1434 H 1 UNK 0.0278 18 H5 -5.2012 -4.3140 -1.7563 H 1 UNK 0.0278 19 H6 -2.5364 1.0566 -2.8529 H 1 UNK 0.0278 20 H7 -1.9546 -0.5720 -3.1026 H 1 UNK 0.0278 21 H8 -2.0460 0.0848 -1.4860 H 1 UNK 0.0278 22 H9 -1.7571 -4.0293 -1.9803 H 1 UNK 0.1257 23 H10 -1.6734 -3.0599 0.0392 H 1 UNK 0.0432 24 H11 -3.2331 -2.5700 0.6559 H 1 UNK 0.0432 25 H12 -2.1233 -1.3715 0.0354 H 1 UNK 0.0432 @BOND 1 11 10 2 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 8 2 1 6 2 1 ar 7 10 9 am 8 5 6 ar 9 1 6 ar 10 1 9 1 11 6 7 1 12 9 12 1 13 3 13 1 14 4 14 1 15 5 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 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF05962 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1430 -1.7310 -1.8110 C.ar 1 UNK 0.0393 2 C1 -3.9190 -0.4570 -2.3160 C.ar 1 UNK -0.0290 3 C2 -4.9870 0.3260 -2.7090 C.ar 1 UNK -0.0571 4 C3 -6.2790 -0.1530 -2.5880 C.ar 1 UNK -0.0611 5 C4 -6.5050 -1.4190 -2.0800 C.ar 1 UNK -0.0571 6 C5 -5.4410 -2.2090 -1.6920 C.ar 1 UNK -0.0290 7 C6 -5.6880 -3.5890 -1.1380 C.3 1 UNK -0.0379 8 C7 -2.5120 0.0660 -2.4490 C.3 1 UNK -0.0379 9 N -3.0620 -2.5290 -1.4190 N.am 1 UNK -0.2841 10 C8 -2.5540 -3.4410 -2.2700 C.2 1 UNK 0.2319 11 O -3.0330 -3.5710 -3.3770 O.2 1 UNK -0.2742 12 C9 -1.3910 -4.3010 -1.8470 C.3 1 UNK 0.0992 13 Cl -0.9440 -5.4130 -3.1940 Cl 1 UNK -0.1156 14 H -4.8208 1.2693 -3.0933 H 1 UNK 0.0621 15 H1 -7.0757 0.4356 -2.8774 H 1 UNK 0.0618 16 H2 -7.4699 -1.7739 -1.9907 H 1 UNK 0.0621 17 H3 -6.7400 -3.7835 -1.1211 H 1 UNK 0.0278 18 H4 -5.2981 -3.6491 -0.1434 H 1 UNK 0.0278 19 H5 -5.2012 -4.3140 -1.7563 H 1 UNK 0.0278 20 H6 -2.5364 1.0566 -2.8529 H 1 UNK 0.0278 21 H7 -1.9546 -0.5720 -3.1026 H 1 UNK 0.0278 22 H8 -2.0460 0.0848 -1.4860 H 1 UNK 0.0278 23 H9 -2.6728 -2.4236 -0.5209 H 1 UNK 0.1549 24 H10 -0.5552 -3.6775 -1.6070 H 1 UNK 0.0525 25 H11 -1.6664 -4.8752 -0.9872 H 1 UNK 0.0525 @BOND 1 11 10 2 2 13 12 1 3 3 4 ar 4 3 2 ar 5 4 5 ar 6 8 2 1 7 2 1 ar 8 10 12 1 9 10 9 am 10 5 6 ar 11 1 6 ar 12 1 9 1 13 6 7 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 8 21 1 22 8 22 1 23 9 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF05963 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3570 -2.9580 0.8860 O.3 1 UNK -0.3827 2 C -2.4840 -2.3720 -0.0820 C.3 1 UNK 0.0365 3 C1 -4.0750 -6.4060 2.1880 C.3 1 UNK -0.0606 4 C2 -4.1150 -4.8770 2.1440 C.3 1 UNK -0.0232 5 C3 -3.6020 -4.3150 3.4720 C.3 1 UNK -0.0606 6 C4 -3.2290 -4.3760 1.0020 C.3 1 UNK 0.0496 7 H -2.6399 -1.3138 -0.1086 H 1 UNK 0.0523 8 H1 -2.6905 -2.7873 -1.0463 H 1 UNK 0.0523 9 H2 -1.4679 -2.5763 0.1841 H 1 UNK 0.0523 10 H3 -4.4336 -6.7990 1.2597 H 1 UNK 0.0233 11 H4 -4.6949 -6.7562 2.9868 H 1 UNK 0.0233 12 H5 -3.0686 -6.7320 2.3483 H 1 UNK 0.0233 13 H6 -5.1215 -4.5511 1.9836 H 1 UNK 0.0318 14 H7 -2.5956 -4.6410 3.6322 H 1 UNK 0.0233 15 H8 -4.2218 -4.6653 4.2707 H 1 UNK 0.0233 16 H9 -3.6300 -3.2458 3.4414 H 1 UNK 0.0233 17 H10 -2.2089 -4.6264 1.2060 H 1 UNK 0.0562 18 H11 -3.5336 -4.8374 0.0859 H 1 UNK 0.0562 @BOND 1 2 1 1 2 1 6 1 3 6 4 1 4 4 3 1 5 4 5 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 5 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF05964 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1430 -1.7310 -1.8110 C.ar 1 UNK 0.0440 2 C1 -3.9190 -0.4570 -2.3160 C.ar 1 UNK -0.0287 3 C2 -4.9870 0.3260 -2.7090 C.ar 1 UNK -0.0571 4 C3 -6.2790 -0.1530 -2.5880 C.ar 1 UNK -0.0611 5 C4 -6.5050 -1.4190 -2.0800 C.ar 1 UNK -0.0571 6 C5 -5.4410 -2.2090 -1.6920 C.ar 1 UNK -0.0287 7 C6 -5.6880 -3.5890 -1.1380 C.3 1 UNK -0.0379 8 C7 -2.5120 0.0660 -2.4490 C.3 1 UNK -0.0379 9 N -3.0620 -2.5290 -1.4190 N.am 1 UNK -0.2499 10 C8 -2.5540 -3.4410 -2.2700 C.2 1 UNK 0.2085 11 O -3.0330 -3.5710 -3.3770 O.2 1 UNK -0.2789 12 O1 -3.3570 -2.9580 0.8860 O.3 1 UNK -0.3766 13 C9 -2.4840 -2.3720 -0.0820 C.3 1 UNK 0.1169 14 H -4.8208 1.2693 -3.0933 H 1 UNK 0.0621 15 H1 -7.0757 0.4356 -2.8774 H 1 UNK 0.0618 16 H2 -7.4699 -1.7739 -1.9907 H 1 UNK 0.0621 17 H3 -6.7400 -3.7835 -1.1211 H 1 UNK 0.0278 18 H4 -5.2981 -3.6491 -0.1434 H 1 UNK 0.0278 19 H5 -5.2012 -4.3140 -1.7563 H 1 UNK 0.0278 20 H6 -2.5364 1.0566 -2.8529 H 1 UNK 0.0278 21 H7 -1.9546 -0.5720 -3.1026 H 1 UNK 0.0278 22 H8 -2.0460 0.0848 -1.4860 H 1 UNK 0.0278 23 H9 -1.7571 -4.0293 -1.9803 H 1 UNK 0.1257 24 H10 -2.9744 -2.8541 1.7713 H 1 UNK 0.2115 25 H11 -2.3602 -1.3312 0.1331 H 1 UNK 0.0773 26 H12 -1.5322 -2.8594 -0.0453 H 1 UNK 0.0773 @BOND 1 11 10 2 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 8 2 1 6 2 1 ar 7 10 9 am 8 5 6 ar 9 1 6 ar 10 1 9 1 11 6 7 1 12 9 13 1 13 13 12 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 8 21 1 22 8 22 1 23 10 23 1 24 12 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBF05965 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.1430 -1.7310 -1.8110 C.ar 1 UNK 0.0418 2 C1 -3.9190 -0.4570 -2.3160 C.ar 1 UNK -0.0288 3 C2 -4.9870 0.3260 -2.7090 C.ar 1 UNK -0.0571 4 C3 -6.2790 -0.1530 -2.5880 C.ar 1 UNK -0.0611 5 C4 -6.5050 -1.4190 -2.0800 C.ar 1 UNK -0.0571 6 C5 -5.4410 -2.2090 -1.6920 C.ar 1 UNK -0.0288 7 C6 -5.6880 -3.5890 -1.1380 C.3 1 UNK -0.0379 8 C7 -2.5120 0.0660 -2.4490 C.3 1 UNK -0.0379 9 N -3.0620 -2.5290 -1.4190 N.am 1 UNK -0.2730 10 C8 -2.5540 -3.4410 -2.2700 C.2 1 UNK 0.2342 11 O -3.0330 -3.5710 -3.3770 O.2 1 UNK -0.2740 12 C9 -1.3910 -4.3010 -1.8470 C.3 1 UNK 0.0994 13 Cl -0.9440 -5.4130 -3.1940 Cl 1 UNK -0.1156 14 C10 -2.4840 -2.3720 -0.0820 C.3 1 UNK 0.0083 15 H -4.8208 1.2693 -3.0933 H 1 UNK 0.0621 16 H1 -7.0757 0.4356 -2.8774 H 1 UNK 0.0618 17 H2 -7.4699 -1.7739 -1.9907 H 1 UNK 0.0621 18 H3 -6.7400 -3.7835 -1.1211 H 1 UNK 0.0278 19 H4 -5.2981 -3.6491 -0.1434 H 1 UNK 0.0278 20 H5 -5.2012 -4.3140 -1.7563 H 1 UNK 0.0278 21 H6 -2.5364 1.0566 -2.8529 H 1 UNK 0.0278 22 H7 -1.9546 -0.5720 -3.1026 H 1 UNK 0.0278 23 H8 -2.0460 0.0848 -1.4860 H 1 UNK 0.0278 24 H9 -0.5552 -3.6775 -1.6070 H 1 UNK 0.0525 25 H10 -1.6664 -4.8752 -0.9872 H 1 UNK 0.0525 26 H11 -1.6734 -3.0599 0.0392 H 1 UNK 0.0433 27 H12 -3.2331 -2.5700 0.6559 H 1 UNK 0.0433 28 H13 -2.1233 -1.3715 0.0354 H 1 UNK 0.0433 @BOND 1 11 10 2 2 13 12 1 3 3 4 ar 4 3 2 ar 5 4 5 ar 6 8 2 1 7 2 1 ar 8 10 12 1 9 10 9 am 10 5 6 ar 11 1 6 ar 12 1 9 1 13 6 7 1 14 9 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 12 24 1 25 12 25 1 26 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE FDBF05966 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5660 -3.9280 -0.3880 C.ar 1 UNK 0.0321 2 C1 0.0760 -4.8260 -1.2400 C.ar 1 UNK -0.0405 3 C2 -0.1540 -6.1860 -1.1070 C.ar 1 UNK -0.0600 4 C3 -1.0300 -6.6500 -0.1340 C.ar 1 UNK -0.0616 5 C4 -1.6710 -5.7600 0.7080 C.ar 1 UNK -0.0600 6 C5 -1.4440 -4.4040 0.5870 C.ar 1 UNK -0.0405 7 O 0.2450 -0.5610 0.4240 O.co2 1 UNK -0.5316 8 C6 0.1450 -1.9050 0.4980 C.2 1 UNK 0.1294 9 N -0.3390 -2.5810 -0.5110 N.am 1 UNK -0.3015 10 O1 0.5450 -2.5500 1.6130 O.co2 1 UNK -0.5316 11 H 0.7205 -4.4788 -1.9674 H 1 UNK 0.0636 12 H1 0.3254 -6.8540 -1.7307 H 1 UNK 0.0618 13 H2 -1.2031 -7.6629 -0.0391 H 1 UNK 0.0618 14 H3 -2.3209 -6.1106 1.4289 H 1 UNK 0.0618 15 H4 -1.9233 -3.7422 1.2173 H 1 UNK 0.0636 16 H5 -0.5405 -2.1232 -1.3590 H 1 UNK 0.1533 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 9 1 1 5 9 8 am 6 1 6 ar 7 4 5 ar 8 7 8 ar 9 8 10 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 9 16 1 @MOLECULE FDBF05967 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.4740 -7.0650 -1.9310 O.3 1 UNK -0.4117 2 C 1.7790 -7.3260 -1.7040 C.2 1 UNK 0.4030 3 N 2.3740 -6.8180 -0.6550 N.am 1 UNK -0.2947 4 O1 2.4690 -8.1100 -2.5580 O.2 1 UNK -0.2263 5 C1 -0.5660 -3.9280 -0.3880 C.ar 1 UNK -0.0583 6 C2 0.0760 -4.8260 -1.2400 C.ar 1 UNK -0.0192 7 C3 -0.1540 -6.1860 -1.1070 C.ar 1 UNK 0.1332 8 C4 -1.0300 -6.6500 -0.1340 C.ar 1 UNK -0.0192 9 C5 -1.6710 -5.7600 0.7080 C.ar 1 UNK -0.0583 10 C6 -1.4440 -4.4040 0.5870 C.ar 1 UNK -0.0615 11 H 3.3256 -7.0078 -0.4887 H 1 UNK 0.1483 12 H1 1.8700 -6.2460 -0.0321 H 1 UNK 0.1483 13 H2 -0.3925 -2.9147 -0.4781 H 1 UNK 0.0619 14 H3 0.7205 -4.4788 -1.9674 H 1 UNK 0.0654 15 H4 -1.2031 -7.6629 -0.0391 H 1 UNK 0.0654 16 H5 -2.3209 -6.1106 1.4289 H 1 UNK 0.0619 17 H6 -1.9233 -3.7422 1.2173 H 1 UNK 0.0618 @BOND 1 4 2 2 2 1 2 1 3 1 7 1 4 2 3 am 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 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 @MOLECULE FDBF05968 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5660 -3.9280 -0.3880 C.ar 1 UNK 0.0364 2 C1 0.0760 -4.8260 -1.2400 C.ar 1 UNK -0.0404 3 C2 -0.1540 -6.1860 -1.1070 C.ar 1 UNK -0.0600 4 C3 -1.0300 -6.6500 -0.1340 C.ar 1 UNK -0.0616 5 C4 -1.6710 -5.7600 0.7080 C.ar 1 UNK -0.0600 6 C5 -1.4440 -4.4040 0.5870 C.ar 1 UNK -0.0404 7 O 0.2450 -0.5610 0.4240 O.3 1 UNK -0.4504 8 C6 0.1450 -1.9050 0.4980 C.2 1 UNK 0.4045 9 N -0.3390 -2.5810 -0.5110 N.am 1 UNK -0.2512 10 O1 0.5450 -2.5500 1.6130 O.2 1 UNK -0.2261 11 C7 -0.0070 1.5710 -0.6850 C.3 1 UNK -0.0305 12 C8 -0.1970 0.0560 -0.7870 C.3 1 UNK 0.0913 13 H 0.7205 -4.4788 -1.9674 H 1 UNK 0.0636 14 H1 0.3254 -6.8540 -1.7307 H 1 UNK 0.0618 15 H2 -1.2031 -7.6629 -0.0391 H 1 UNK 0.0618 16 H3 -2.3209 -6.1106 1.4289 H 1 UNK 0.0618 17 H4 -1.9233 -3.7422 1.2173 H 1 UNK 0.0636 18 H5 -0.5405 -2.1232 -1.3590 H 1 UNK 0.1582 19 H6 -0.3377 2.0338 -1.5913 H 1 UNK 0.0262 20 H7 1.0285 1.7909 -0.5295 H 1 UNK 0.0262 21 H8 -0.5790 1.9476 0.1371 H 1 UNK 0.0262 22 H9 0.3750 -0.3209 -1.6090 H 1 UNK 0.0695 23 H10 -1.2324 -0.1644 -0.9429 H 1 UNK 0.0695 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 12 11 1 5 12 7 1 6 9 1 1 7 9 8 am 8 1 6 ar 9 4 5 ar 10 7 8 1 11 8 10 2 12 6 5 ar 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 11 19 1 20 11 20 1 21 11 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF05969 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6940 -7.1000 -0.4130 C.ar 1 UNK 0.0365 2 C1 4.0730 -7.6950 0.7910 C.ar 1 UNK -0.0404 3 C2 5.4020 -7.9810 1.0270 C.ar 1 UNK -0.0600 4 C3 6.3590 -7.6690 0.0770 C.ar 1 UNK -0.0616 5 C4 5.9900 -7.0740 -1.1160 C.ar 1 UNK -0.0600 6 C5 4.6640 -6.7880 -1.3670 C.ar 1 UNK -0.0404 7 O 0.4740 -7.0650 -1.9310 O.3 1 UNK -0.4113 8 C6 1.7790 -7.3260 -1.7040 C.2 1 UNK 0.4099 9 N 2.3740 -6.8180 -0.6550 N.am 1 UNK -0.2508 10 O1 2.4690 -8.1100 -2.5580 O.2 1 UNK -0.2257 11 C7 -0.5660 -3.9280 -0.3880 C.ar 1 UNK -0.0583 12 C8 0.0760 -4.8260 -1.2400 C.ar 1 UNK -0.0192 13 C9 -0.1540 -6.1860 -1.1070 C.ar 1 UNK 0.1332 14 C10 -1.0300 -6.6500 -0.1340 C.ar 1 UNK -0.0192 15 C11 -1.6710 -5.7600 0.7080 C.ar 1 UNK -0.0583 16 C12 -1.4440 -4.4040 0.5870 C.ar 1 UNK -0.0615 17 H 3.3610 -7.9206 1.5032 H 1 UNK 0.0636 18 H1 5.6830 -8.4284 1.9135 H 1 UNK 0.0618 19 H2 7.3523 -7.8812 0.2595 H 1 UNK 0.0618 20 H3 6.7085 -6.8435 -1.8200 H 1 UNK 0.0618 21 H4 4.3899 -6.3446 -2.2577 H 1 UNK 0.0636 22 H5 1.8743 -6.2338 -0.0400 H 1 UNK 0.1582 23 H6 -0.3925 -2.9147 -0.4781 H 1 UNK 0.0619 24 H7 0.7205 -4.4788 -1.9674 H 1 UNK 0.0654 25 H8 -1.2031 -7.6629 -0.0391 H 1 UNK 0.0654 26 H9 -2.3209 -6.1106 1.4289 H 1 UNK 0.0619 27 H10 -1.9233 -3.7422 1.2173 H 1 UNK 0.0618 @BOND 1 10 8 2 2 7 8 1 3 7 13 1 4 8 9 am 5 6 5 ar 6 6 1 ar 7 12 13 ar 8 12 11 ar 9 5 4 ar 10 13 14 ar 11 9 1 1 12 1 2 ar 13 11 16 ar 14 14 15 ar 15 4 3 ar 16 16 15 ar 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 9 22 1 24 11 23 1 25 12 24 1 26 14 25 1 27 15 26 1 28 16 27 1 @MOLECULE FDBF05970 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3220 0.5820 4.0810 C.3 1 UNK -0.0282 2 C1 -1.9130 1.5320 5.1770 C.2 1 UNK 0.0265 3 C2 -2.5950 2.6360 5.3770 C.2 1 UNK 0.0185 4 Cl -2.1240 3.7310 6.6390 Cl 1 UNK -0.0908 5 Cl1 -0.5400 1.1680 6.1740 Cl 1 UNK -0.0876 6 H -3.1824 0.9690 3.5762 H 1 UNK 0.0286 7 H1 -2.5564 -0.3720 4.5050 H 1 UNK 0.0286 8 H2 -1.5176 0.4745 3.3836 H 1 UNK 0.0286 9 H3 -3.4112 2.8528 4.7838 H 1 UNK 0.0757 @BOND 1 1 2 1 2 2 3 2 3 2 5 1 4 3 4 1 5 1 6 1 6 1 7 1 7 1 8 1 8 3 9 1 @MOLECULE FDBF05971 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.2970 -0.6710 0.3880 N.am 1 UNK -0.2877 2 C -1.8660 -0.4540 1.5900 C.2 1 UNK 0.2719 3 O -2.8600 -1.0770 1.9140 O.2 1 UNK -0.2630 4 S -1.1710 0.7320 2.6920 S.3 1 UNK -0.0849 5 C1 -0.2580 1.5090 0.0080 C.3 1 UNK -0.0466 6 C2 -0.0400 -0.0050 0.0410 C.3 1 UNK 0.0214 7 C3 1.0230 -0.3440 1.0880 C.3 1 UNK -0.0466 8 C4 -1.9370 -1.5740 -0.5730 C.3 1 UNK 0.0214 9 C5 -2.2670 -0.8060 -1.8540 C.3 1 UNK -0.0466 10 C6 -0.9850 -2.7270 -0.9000 C.3 1 UNK -0.0466 11 H -0.0749 1.2965 2.1179 H 1 UNK 0.1115 12 H1 -1.0013 1.7464 -0.7241 H 1 UNK 0.0247 13 H2 0.6604 1.9962 -0.2452 H 1 UNK 0.0247 14 H3 -0.5855 1.8432 0.9702 H 1 UNK 0.0247 15 H4 0.2874 -0.3399 -0.9211 H 1 UNK 0.0495 16 H5 0.6956 -0.0091 2.0501 H 1 UNK 0.0247 17 H6 1.9414 0.1429 0.8344 H 1 UNK 0.0247 18 H7 1.1754 -1.4028 1.1117 H 1 UNK 0.0247 19 H8 -2.8389 -1.9644 -0.1498 H 1 UNK 0.0495 20 H9 -1.3656 -0.4153 -2.2778 H 1 UNK 0.0247 21 H10 -2.9322 0.0002 -1.6252 H 1 UNK 0.0247 22 H11 -2.7341 -1.4657 -2.5551 H 1 UNK 0.0247 23 H12 -0.0834 -2.3360 -1.3231 H 1 UNK 0.0247 24 H13 -1.4515 -3.3866 -1.6016 H 1 UNK 0.0247 25 H14 -0.7547 -3.2644 -0.0039 H 1 UNK 0.0247 @BOND 1 9 8 1 2 10 8 1 3 8 1 1 4 5 6 1 5 6 1 1 6 6 7 1 7 1 2 am 8 2 3 2 9 2 4 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 9 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 @MOLECULE FDBF05972 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.2970 -0.6710 0.3880 N.am 1 UNK -0.3040 2 C -1.8660 -0.4540 1.5900 C.2 1 UNK 0.2719 3 O -2.8600 -1.0770 1.9140 O.2 1 UNK -0.2630 4 S -1.1710 0.7320 2.6920 S.3 1 UNK -0.0711 5 C1 -0.2580 1.5090 0.0080 C.3 1 UNK -0.0469 6 C2 -0.0400 -0.0050 0.0410 C.3 1 UNK 0.0182 7 C3 1.0230 -0.3440 1.0880 C.3 1 UNK -0.0469 8 C4 -2.3220 0.5820 4.0810 C.3 1 UNK -0.0093 9 H -1.7267 -1.2777 -0.2573 H 1 UNK 0.1498 10 H1 -1.0013 1.7464 -0.7241 H 1 UNK 0.0247 11 H2 0.6604 1.9962 -0.2452 H 1 UNK 0.0247 12 H3 -0.5855 1.8432 0.9702 H 1 UNK 0.0247 13 H4 0.2874 -0.3399 -0.9211 H 1 UNK 0.0493 14 H5 0.6956 -0.0091 2.0501 H 1 UNK 0.0247 15 H6 1.9414 0.1429 0.8344 H 1 UNK 0.0247 16 H7 1.1754 -1.4028 1.1117 H 1 UNK 0.0247 17 H8 -2.0318 1.2567 4.8591 H 1 UNK 0.0345 18 H9 -2.3031 -0.4210 4.4532 H 1 UNK 0.0345 19 H10 -3.3115 0.8217 3.7518 H 1 UNK 0.0345 @BOND 1 5 6 1 2 6 1 1 3 6 7 1 4 1 2 am 5 2 3 2 6 2 4 1 7 4 8 1 8 1 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 FDBF05973 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9130 1.5320 5.1770 C.2 1 UNK 0.0156 2 C1 -2.5950 2.6360 5.3770 C.2 1 UNK 0.0156 3 Cl -2.1240 3.7310 6.6390 Cl 1 UNK -0.0911 4 Cl1 -0.5400 1.1680 6.1740 Cl 1 UNK -0.0911 5 H -2.1934 0.8809 4.4271 H 1 UNK 0.0754 6 H1 -3.4112 2.8528 4.7838 H 1 UNK 0.0754 @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 1 5 1 5 2 6 1 @MOLECULE FDBF05974 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3037 -0.2899 1.6143 C.3 1 UNK 0.2323 2 Cl 3.5267 1.3897 2.2183 Cl 1 UNK -0.0788 3 Cl1 2.0872 -1.0923 2.6871 Cl 1 UNK -0.0788 4 Cl2 4.8552 -1.1590 1.7916 Cl 1 UNK -0.0788 5 C1 2.7531 -0.2715 0.1340 C.3 1 UNK 0.1683 6 O 1.4987 0.4069 0.0193 O.3 1 UNK -0.3702 7 N 2.4854 -1.5636 -0.4605 N.am 1 UNK -0.2895 8 C2 3.4431 -2.2525 -1.1479 C.2 1 UNK 0.2019 9 O1 4.5945 -1.8763 -1.3157 O.2 1 UNK -0.2795 10 H 3.4664 0.2640 -0.5040 H 1 UNK 0.0849 11 H1 0.8999 0.0254 0.6843 H 1 UNK 0.2119 12 H2 1.5409 -1.9202 -0.4468 H 1 UNK 0.1510 13 H3 3.0620 -3.2041 -1.5522 H 1 UNK 0.1252 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 5 7 1 5 7 8 am 6 8 9 2 7 5 6 1 8 5 1 1 9 5 10 1 10 6 11 1 11 7 12 1 12 8 13 1 @MOLECULE FDBF05976 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8470 4.0290 -0.5260 C.3 1 UNK 0.2132 2 Cl 5.9910 3.5080 -1.8190 Cl 1 UNK -0.0809 3 Cl1 3.7690 5.3270 -1.1650 Cl 1 UNK -0.0809 4 Cl2 5.7790 4.6610 0.8820 Cl 1 UNK -0.0809 5 C1 3.9990 2.8350 -0.0830 C.3 1 UNK 0.0909 6 O 4.8530 1.8070 0.4220 O.3 1 UNK -0.3908 7 H 3.4456 2.4607 -0.9188 H 1 UNK 0.0599 8 H1 3.3201 3.1441 0.6841 H 1 UNK 0.0599 9 H2 5.4683 1.5271 -0.2737 H 1 UNK 0.2096 @BOND 1 2 1 1 2 3 1 1 3 1 5 1 4 1 4 1 5 5 6 1 6 5 7 1 7 5 8 1 8 6 9 1 @MOLECULE FDBF05978 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4610 0.0100 C.3 1 UNK 0.0032 2 N 0.0020 -0.0040 0.0020 N.am 1 UNK -0.2842 3 C1 -1.1130 -0.6680 0.0090 C.2 1 UNK 0.3998 4 O -2.2920 -0.0090 0.0240 O.2 1 UNK -0.2265 5 O1 -1.0950 -2.0190 0.0020 O.3 1 UNK -0.4537 6 C2 0.1870 -2.6500 -0.0140 C.3 1 UNK 0.0833 7 H 0.9858 1.8314 0.0025 H 1 UNK 0.0427 8 H1 -0.5189 1.8061 0.8903 H 1 UNK 0.0427 9 H2 -0.5355 1.8154 -0.8569 H 1 UNK 0.0427 10 H3 0.8612 -0.4846 -0.0087 H 1 UNK 0.1517 11 H4 0.0615 -3.7126 -0.0181 H 1 UNK 0.0661 12 H5 0.7385 -2.3594 0.8557 H 1 UNK 0.0661 13 H6 0.7210 -2.3505 -0.8915 H 1 UNK 0.0661 @BOND 1 6 5 1 2 2 3 am 3 2 1 1 4 5 3 1 5 3 4 2 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 6 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF05979 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.0950 -2.0190 0.0020 O.3 1 UNK -0.3904 2 C 0.1870 -2.6500 -0.0140 C.3 1 UNK 0.0693 3 C1 0.0090 -4.1470 -0.0200 C.ar 1 UNK -0.0207 4 C2 -0.0830 -4.8260 -1.2200 C.ar 1 UNK -0.0366 5 C3 -0.2400 -6.2010 -1.2270 C.ar 1 UNK 0.0596 6 C4 -0.3150 -6.8930 -0.0300 C.ar 1 UNK 0.0593 7 C5 -0.2280 -6.2110 1.1700 C.ar 1 UNK -0.0416 8 C6 -0.0660 -4.8380 1.1740 C.ar 1 UNK -0.0549 9 Cl -0.5180 -8.6170 -0.0360 Cl 1 UNK -0.0820 10 Cl1 -0.3490 -7.0550 -2.7340 Cl 1 UNK -0.0820 11 H -0.9812 -1.0557 0.0059 H 1 UNK 0.2098 12 H1 0.7212 -2.3506 -0.8915 H 1 UNK 0.0607 13 H2 0.7389 -2.3595 0.8554 H 1 UNK 0.0607 14 H3 -0.0346 -4.3077 -2.1111 H 1 UNK 0.0636 15 H4 -0.2840 -6.7268 2.0621 H 1 UNK 0.0633 16 H5 -0.0011 -4.3290 2.0694 H 1 UNK 0.0621 @BOND 1 10 5 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 9 6 1 6 6 7 ar 7 3 2 1 8 3 8 ar 9 2 1 1 10 7 8 ar 11 1 11 1 12 2 12 1 13 2 13 1 14 4 14 1 15 7 15 1 16 8 16 1 @MOLECULE FDBF05980 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8330 -5.0900 -6.0130 C.ar 1 UNK 0.0839 2 C1 4.2860 -6.0520 -5.1180 C.ar 1 UNK 0.0647 3 C2 3.7620 -7.3300 -5.1560 C.ar 1 UNK -0.0415 4 C3 2.7960 -7.6560 -6.0900 C.ar 1 UNK -0.0589 5 C4 2.3470 -6.7030 -6.9860 C.ar 1 UNK -0.0415 6 C5 2.8620 -5.4210 -6.9500 C.ar 1 UNK 0.0647 7 Cl 2.2960 -4.2260 -8.0750 Cl 1 UNK -0.0815 8 Cl1 5.4990 -5.6440 -3.9450 Cl 1 UNK -0.0815 9 S 3.4040 -2.5300 -5.4870 S.3 1 UNK -0.0060 10 O 2.1700 -2.6680 -6.1790 O.3 1 UNK -0.2642 11 O1 4.2130 -1.3650 -5.5650 O.3 1 UNK -0.2642 12 N 4.3560 -3.7940 -5.9740 N.pl3 1 UNK -0.2224 13 H 4.0922 -8.0423 -4.4862 H 1 UNK 0.0633 14 H1 2.4093 -8.6124 -6.1186 H 1 UNK 0.0618 15 H2 1.6264 -6.9495 -7.6824 H 1 UNK 0.0633 16 H3 1.7861 -3.5375 -5.9853 H 1 UNK 0.2435 17 H4 3.6956 -0.5929 -5.2875 H 1 UNK 0.2435 18 H5 5.2911 -3.6329 -6.2363 H 1 UNK 0.1731 @BOND 1 7 6 1 2 5 6 ar 3 5 4 ar 4 6 1 ar 5 10 9 1 6 4 3 ar 7 1 12 1 8 1 2 ar 9 12 9 1 10 11 9 1 11 3 2 ar 12 2 8 1 13 3 13 1 14 4 14 1 15 5 15 1 16 10 16 1 17 11 17 1 18 12 18 1 @MOLECULE FDBF05982 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 -1.3610 -4.6530 N.ar 1 UNK -0.1950 2 C -0.5320 -0.3430 -5.4530 C.ar 1 UNK 0.1717 3 C1 -1.4390 -0.4620 -6.4870 C.ar 1 UNK 0.0021 4 C2 -2.1010 -1.6780 -6.6720 C.ar 1 UNK -0.0506 5 C3 -1.8090 -2.7280 -5.7970 C.ar 1 UNK 0.0021 6 C4 -0.8850 -2.5250 -4.7920 C.ar 1 UNK 0.1717 7 C5 0.6920 -1.1900 -3.5720 C.3 1 UNK 0.2253 8 N1 0.6880 -0.4760 -1.2030 N.am 1 UNK -0.3241 9 C6 -0.0130 -0.7050 -2.3320 C.2 1 UNK 0.2763 10 O -1.2110 -0.5180 -2.3490 O.2 1 UNK -0.2691 11 H -0.0436 0.5539 -5.3043 H 1 UNK 0.1376 12 H1 -1.6252 0.3360 -7.1143 H 1 UNK 0.0677 13 H2 -2.7868 -1.7978 -7.4338 H 1 UNK 0.0621 14 H3 -2.2774 -3.6417 -5.9008 H 1 UNK 0.0677 15 H4 -0.6633 -3.2944 -4.1409 H 1 UNK 0.1376 16 H5 1.4293 -0.4727 -3.8666 H 1 UNK 0.1133 17 H6 1.1668 -2.1270 -3.3686 H 1 UNK 0.1133 18 H7 1.6607 -0.6275 -1.1882 H 1 UNK 0.1451 19 H8 0.2271 -0.1573 -0.3935 H 1 UNK 0.1451 @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 1 7 1 8 7 9 1 9 10 9 2 10 9 8 am 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 @MOLECULE FDBF05983 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6920 -1.1900 -3.5720 C.3 1 UNK 0.0121 2 N 0.6880 -0.4760 -1.2030 N.am 1 UNK -0.3158 3 C1 -0.0130 -0.7050 -2.3320 C.2 1 UNK 0.2099 4 O -1.2110 -0.5180 -2.3490 O.2 1 UNK -0.2761 5 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0495 6 C3 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0087 7 H -0.0197 -1.3150 -4.3611 H 1 UNK 0.0322 8 H1 1.1673 -2.1268 -3.3687 H 1 UNK 0.0322 9 H2 1.4291 -0.4727 -3.8668 H 1 UNK 0.0322 10 H3 1.6609 -0.6261 -1.1887 H 1 UNK 0.1487 11 H4 -0.5201 1.8712 0.8901 H 1 UNK 0.0245 12 H5 -0.5364 1.8801 -0.8571 H 1 UNK 0.0245 13 H6 0.9848 1.8965 0.0025 H 1 UNK 0.0245 14 H7 0.5194 -0.3582 0.8690 H 1 UNK 0.0459 15 H8 -1.0017 -0.3748 0.0097 H 1 UNK 0.0459 @BOND 1 1 3 1 2 4 3 2 3 3 2 am 4 2 6 1 5 6 5 1 6 1 7 1 7 1 8 1 8 1 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 @MOLECULE FDBF05985 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6920 -1.1900 -3.5720 C.3 1 UNK 0.0124 2 C1 2.1350 -0.7010 -1.1820 C.3 1 UNK 0.0118 3 C2 2.4210 -2.1450 -0.7630 C.3 1 UNK -0.0493 4 N 0.6880 -0.4760 -1.2030 N.am 1 UNK -0.3022 5 C3 -0.0130 -0.7050 -2.3320 C.2 1 UNK 0.2124 6 O -1.2110 -0.5180 -2.3490 O.2 1 UNK -0.2759 7 C4 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0493 8 C5 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0118 9 H -0.0197 -1.3150 -4.3611 H 1 UNK 0.0323 10 H1 1.1673 -2.1268 -3.3687 H 1 UNK 0.0323 11 H2 1.4291 -0.4727 -3.8668 H 1 UNK 0.0323 12 H3 2.5901 -0.0302 -0.4836 H 1 UNK 0.0462 13 H4 2.5372 -0.5267 -2.1581 H 1 UNK 0.0462 14 H5 2.0189 -2.3194 0.2131 H 1 UNK 0.0245 15 H6 3.4782 -2.3092 -0.7478 H 1 UNK 0.0245 16 H7 1.9659 -2.8158 -1.4614 H 1 UNK 0.0245 17 H8 -0.5201 1.8712 0.8901 H 1 UNK 0.0245 18 H9 -0.5364 1.8801 -0.8571 H 1 UNK 0.0245 19 H10 0.9848 1.8965 0.0025 H 1 UNK 0.0245 20 H11 0.5194 -0.3582 0.8690 H 1 UNK 0.0462 21 H12 -1.0017 -0.3748 0.0097 H 1 UNK 0.0462 @BOND 1 1 5 1 2 6 5 2 3 5 4 am 4 4 2 1 5 4 8 1 6 2 3 1 7 8 7 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 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF05986 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 -1.3610 -4.6530 N.ar 1 UNK -0.1950 2 C -0.5320 -0.3430 -5.4530 C.ar 1 UNK 0.1717 3 C1 -1.4390 -0.4620 -6.4870 C.ar 1 UNK 0.0021 4 C2 -2.1010 -1.6780 -6.6720 C.ar 1 UNK -0.0506 5 C3 -1.8090 -2.7280 -5.7970 C.ar 1 UNK 0.0021 6 C4 -0.8850 -2.5250 -4.7920 C.ar 1 UNK 0.1717 7 C5 0.6920 -1.1900 -3.5720 C.3 1 UNK 0.2255 8 C6 2.1350 -0.7010 -1.1820 C.3 1 UNK 0.0090 9 C7 2.4210 -2.1450 -0.7630 C.3 1 UNK -0.0495 10 N1 0.6880 -0.4760 -1.2030 N.am 1 UNK -0.3104 11 C8 -0.0130 -0.7050 -2.3320 C.2 1 UNK 0.2788 12 O -1.2110 -0.5180 -2.3490 O.2 1 UNK -0.2688 13 H -0.0436 0.5539 -5.3043 H 1 UNK 0.1376 14 H1 -1.6252 0.3360 -7.1143 H 1 UNK 0.0677 15 H2 -2.7868 -1.7978 -7.4338 H 1 UNK 0.0621 16 H3 -2.2774 -3.6417 -5.9008 H 1 UNK 0.0677 17 H4 -0.6633 -3.2944 -4.1409 H 1 UNK 0.1376 18 H5 1.4293 -0.4727 -3.8666 H 1 UNK 0.1133 19 H6 1.1668 -2.1270 -3.3686 H 1 UNK 0.1133 20 H7 2.5901 -0.0302 -0.4836 H 1 UNK 0.0459 21 H8 2.5372 -0.5267 -2.1581 H 1 UNK 0.0459 22 H9 2.0189 -2.3194 0.2131 H 1 UNK 0.0245 23 H10 3.4782 -2.3092 -0.7478 H 1 UNK 0.0245 24 H11 1.9659 -2.8158 -1.4614 H 1 UNK 0.0245 25 H12 0.2273 -0.1577 -0.3933 H 1 UNK 0.1489 @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 1 7 1 8 7 11 1 9 12 11 2 10 11 10 am 11 10 8 1 12 8 9 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 8 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 25 10 25 1 @MOLECULE FDBF05988 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2820 -1.3610 -4.6530 N.ar 1 UNK -0.2172 2 C -0.5320 -0.3430 -5.4530 C.ar 1 UNK 0.1695 3 C1 -1.4390 -0.4620 -6.4870 C.ar 1 UNK 0.0021 4 C2 -2.1010 -1.6780 -6.6720 C.ar 1 UNK -0.0506 5 C3 -1.8090 -2.7280 -5.7970 C.ar 1 UNK 0.0021 6 C4 -0.8850 -2.5250 -4.7920 C.ar 1 UNK 0.1695 7 H 0.3757 -1.2482 -3.9291 H 1 UNK 0.4522 8 H1 -0.0436 0.5539 -5.3043 H 1 UNK 0.1375 9 H2 -1.6252 0.3360 -7.1143 H 1 UNK 0.0677 10 H3 -2.7868 -1.7978 -7.4338 H 1 UNK 0.0621 11 H4 -2.2774 -3.6417 -5.9008 H 1 UNK 0.0677 12 H5 -0.6633 -3.2944 -4.1409 H 1 UNK 0.1375 @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 FDBF05989 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3720 -2.1130 -2.5220 C.3 1 UNK -0.0618 2 C1 0.0880 -0.6540 -2.4860 C.3 1 UNK -0.0373 3 C2 -1.1010 0.2520 -2.6820 C.2 1 UNK -0.0826 4 C3 -1.1360 1.0900 -3.7140 C.2 1 UNK -0.0433 5 C4 -2.2950 1.9730 -3.9050 C.2 1 UNK 0.0642 6 O -3.2210 1.9380 -3.1190 O.co2 1 UNK -0.5452 7 O1 -2.3300 2.8230 -4.9510 O.co2 1 UNK -0.5452 8 H 0.4715 -2.7565 -2.3829 H 1 UNK 0.0233 9 H1 -0.8266 -2.3204 -3.4681 H 1 UNK 0.0233 10 H2 -1.0825 -2.2824 -1.7401 H 1 UNK 0.0233 11 H3 0.5426 -0.4465 -1.5399 H 1 UNK 0.0305 12 H4 0.7987 -0.4844 -3.2677 H 1 UNK 0.0305 13 H5 -1.8880 0.2218 -2.0151 H 1 UNK 0.0572 14 H6 -0.3490 1.1202 -4.3809 H 1 UNK 0.0632 @BOND 1 7 5 ar 2 5 4 1 3 5 6 ar 4 4 3 2 5 3 2 1 6 1 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 @MOLECULE FDBF05990 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6960 -0.3770 -1.2230 O.3 1 UNK -0.3880 2 C -0.3720 -2.1130 -2.5220 C.3 1 UNK -0.0353 3 C1 0.0880 -0.6540 -2.4860 C.3 1 UNK 0.0709 4 C2 -1.1010 0.2520 -2.6820 C.2 1 UNK -0.0545 5 C3 -1.1360 1.0900 -3.7140 C.2 1 UNK -0.0409 6 C4 -2.2950 1.9730 -3.9050 C.2 1 UNK 0.0643 7 O1 -3.2210 1.9380 -3.1190 O.co2 1 UNK -0.5452 8 O2 -2.3300 2.8230 -4.9510 O.co2 1 UNK -0.5452 9 H 0.9875 0.5479 -1.2004 H 1 UNK 0.2102 10 H1 -0.8273 -2.3202 -3.4679 H 1 UNK 0.0258 11 H2 -1.0820 -2.2825 -1.7397 H 1 UNK 0.0258 12 H3 0.4716 -2.7565 -2.3836 H 1 UNK 0.0258 13 H4 0.7985 -0.4842 -3.2678 H 1 UNK 0.0635 14 H5 -1.8880 0.2218 -2.0151 H 1 UNK 0.0598 15 H6 -0.3490 1.1202 -4.3809 H 1 UNK 0.0633 @BOND 1 8 6 ar 2 6 5 1 3 6 7 ar 4 5 4 2 5 4 3 1 6 2 3 1 7 3 1 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 @MOLECULE FDBF05991 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.7100 0.2050 3.9040 C.3 1 UNK 0.4174 2 F 9.9390 -0.4540 4.0170 F 1 UNK -0.1659 3 F1 8.9280 1.5830 3.8000 F 1 UNK -0.1659 4 F2 7.9340 -0.0600 5.0370 F 1 UNK -0.1659 5 O 6.0130 -1.6220 -0.6910 O.3 1 UNK -0.5068 6 C1 6.6640 -1.1810 0.4180 C.ar 1 UNK 0.1169 7 C2 7.5240 -0.0950 0.3340 C.ar 1 UNK -0.0196 8 C3 8.1790 0.3540 1.4630 C.ar 1 UNK -0.0467 9 C4 7.9890 -0.2840 2.6750 C.ar 1 UNK 0.0550 10 C5 7.1370 -1.3700 2.7600 C.ar 1 UNK -0.0467 11 C6 6.4740 -1.8200 1.6350 C.ar 1 UNK -0.0196 12 H 6.1416 -1.1902 -1.5125 H 1 UNK 0.2921 13 H1 7.6737 0.3764 -0.5717 H 1 UNK 0.0654 14 H2 8.8115 1.1672 1.4025 H 1 UNK 0.0624 15 H3 6.9964 -1.8449 3.6654 H 1 UNK 0.0624 16 H4 5.8382 -2.6303 1.6994 H 1 UNK 0.0654 @BOND 1 5 6 1 2 7 6 ar 3 7 8 ar 4 6 11 ar 5 8 9 ar 6 11 10 ar 7 9 10 ar 8 9 1 1 9 3 1 1 10 1 2 1 11 1 4 1 12 5 12 1 13 7 13 1 14 8 14 1 15 10 15 1 16 11 16 1 @MOLECULE FDBF05992 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.0130 -1.6220 -0.6910 O.3 1 UNK -0.5068 2 O1 0.6960 -0.3770 -1.2230 O.3 1 UNK -0.4922 3 C 2.0130 -0.6850 -1.0910 C.ar 1 UNK 0.1207 4 C1 2.6750 -1.3520 -2.1120 C.ar 1 UNK -0.0165 5 C2 4.0150 -1.6600 -1.9800 C.ar 1 UNK -0.0167 6 C3 4.6960 -1.3140 -0.8220 C.ar 1 UNK 0.1171 7 C4 4.0320 -0.6520 0.2010 C.ar 1 UNK -0.0167 8 C5 2.6940 -0.3390 0.0670 C.ar 1 UNK -0.0165 9 C6 -0.3720 -2.1130 -2.5220 C.3 1 UNK -0.0307 10 C7 0.0880 -0.6540 -2.4860 C.3 1 UNK 0.0868 11 H 6.4606 -2.0690 -1.3822 H 1 UNK 0.2921 12 H1 2.1663 -1.6178 -2.9697 H 1 UNK 0.0655 13 H2 4.5098 -2.1477 -2.7431 H 1 UNK 0.0655 14 H3 4.5385 -0.3936 1.0622 H 1 UNK 0.0655 15 H4 2.2004 0.1525 0.8285 H 1 UNK 0.0655 16 H5 -0.8273 -2.3202 -3.4679 H 1 UNK 0.0262 17 H6 -1.0820 -2.2825 -1.7397 H 1 UNK 0.0262 18 H7 0.4716 -2.7565 -2.3836 H 1 UNK 0.0262 19 H8 -0.7557 -0.0106 -2.6244 H 1 UNK 0.0694 20 H9 0.7981 -0.4846 -3.2683 H 1 UNK 0.0694 @BOND 1 9 10 1 2 10 2 1 3 4 5 ar 4 4 3 ar 5 5 6 ar 6 2 3 1 7 3 8 ar 8 6 1 1 9 6 7 ar 10 8 7 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 9 17 1 18 9 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF05993 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.0130 -1.6220 -0.6910 O.3 1 UNK -0.4560 2 C 6.6640 -1.1810 0.4180 C.ar 1 UNK 0.1284 3 C1 7.5240 -0.0950 0.3340 C.ar 1 UNK -0.0193 4 C2 8.1790 0.3540 1.4630 C.ar 1 UNK -0.0583 5 C3 7.9890 -0.2840 2.6750 C.ar 1 UNK -0.0615 6 C4 7.1370 -1.3700 2.7600 C.ar 1 UNK -0.0583 7 C5 6.4740 -1.8200 1.6350 C.ar 1 UNK -0.0193 8 O1 0.6960 -0.3770 -1.2230 O.3 1 UNK -0.5068 9 C6 2.0130 -0.6850 -1.0910 C.ar 1 UNK 0.1171 10 C7 2.6750 -1.3520 -2.1120 C.ar 1 UNK -0.0167 11 C8 4.0150 -1.6600 -1.9800 C.ar 1 UNK -0.0159 12 C9 4.6960 -1.3140 -0.8220 C.ar 1 UNK 0.1287 13 C10 4.0320 -0.6520 0.2010 C.ar 1 UNK -0.0159 14 C11 2.6940 -0.3390 0.0670 C.ar 1 UNK -0.0167 15 H 7.6737 0.3764 -0.5717 H 1 UNK 0.0654 16 H1 8.8115 1.1672 1.4025 H 1 UNK 0.0619 17 H2 8.4834 0.0505 3.5168 H 1 UNK 0.0618 18 H3 6.9964 -1.8449 3.6654 H 1 UNK 0.0619 19 H4 5.8382 -2.6303 1.6994 H 1 UNK 0.0654 20 H5 0.2363 -0.6108 -2.0053 H 1 UNK 0.2921 21 H6 2.1663 -1.6178 -2.9697 H 1 UNK 0.0655 22 H7 4.5098 -2.1477 -2.7431 H 1 UNK 0.0655 23 H8 4.5385 -0.3936 1.0622 H 1 UNK 0.0655 24 H9 2.2004 0.1525 0.8285 H 1 UNK 0.0655 @BOND 1 10 11 ar 2 10 9 ar 3 11 12 ar 4 8 9 1 5 9 14 ar 6 12 1 1 7 12 13 ar 8 1 2 1 9 14 13 ar 10 3 2 ar 11 3 4 ar 12 2 7 ar 13 4 5 ar 14 7 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 8 20 1 22 10 21 1 23 11 22 1 24 13 23 1 25 14 24 1 @MOLECULE FDBF05994 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1010 0.2520 -2.6820 C.2 1 UNK -0.0970 2 C1 -1.1360 1.0900 -3.7140 C.2 1 UNK -0.0465 3 C2 -2.2950 1.9730 -3.9050 C.2 1 UNK 0.0640 4 O -3.2210 1.9380 -3.1190 O.co2 1 UNK -0.5453 5 O1 -2.3300 2.8230 -4.9510 O.co2 1 UNK -0.5453 6 H -0.2869 -0.3680 -2.5481 H 1 UNK 0.0535 7 H1 -1.8879 0.2217 -2.0150 H 1 UNK 0.0535 8 H2 -0.3490 1.1202 -4.3809 H 1 UNK 0.0629 @BOND 1 1 2 2 2 2 3 1 3 3 4 ar 4 3 5 ar 5 1 6 1 6 1 7 1 7 2 8 1 @MOLECULE FDBF05995 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.5850 -1.5830 -10.5900 O.3 1 UNK -0.4951 2 C -1.8410 -1.7770 -11.2430 C.3 1 UNK 0.0788 3 C1 0.1280 -3.8210 -7.1950 C.ar 1 UNK 0.1171 4 C2 -1.0690 -3.9640 -7.8820 C.ar 1 UNK -0.0167 5 C3 -1.3100 -3.2110 -9.0140 C.ar 1 UNK -0.0165 6 C4 -0.3500 -2.3200 -9.4720 C.ar 1 UNK 0.1203 7 C5 0.8490 -2.1810 -8.7890 C.ar 1 UNK -0.0165 8 C6 1.0870 -2.9290 -7.6530 C.ar 1 UNK -0.0167 9 O1 0.3620 -4.5570 -6.0770 O.3 1 UNK -0.5068 10 H -1.8982 -1.1418 -12.1021 H 1 UNK 0.0660 11 H1 -2.6351 -1.5359 -10.5676 H 1 UNK 0.0660 12 H2 -1.9303 -2.7986 -11.5482 H 1 UNK 0.0660 13 H3 -1.7794 -4.6334 -7.5468 H 1 UNK 0.0655 14 H4 -2.2042 -3.3109 -9.5194 H 1 UNK 0.0655 15 H5 1.5632 -1.5186 -9.1298 H 1 UNK 0.0655 16 H6 1.9788 -2.8245 -7.1443 H 1 UNK 0.0655 17 H7 -0.2861 -5.1592 -5.7683 H 1 UNK 0.2921 @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 3 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 16 8 16 1 17 9 17 1 @MOLECULE FDBF05996 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0360 1.4590 0.1840 C.3 1 UNK 0.0141 2 N 0.0170 -0.0030 0.0820 N.4 1 UNK 0.4658 3 N1 0.4020 -0.9000 1.0860 N.pl3 1 UNK -0.1419 4 C1 0.2420 -2.1410 0.6240 C.2 1 UNK 0.2051 5 C2 -0.2350 -2.0530 -0.6780 C.2 1 UNK 0.0347 6 C3 -0.3650 -0.7050 -0.9860 C.3 1 UNK 0.0697 7 C4 0.8870 -0.5370 2.4190 C.3 1 UNK 0.1713 8 C5 -0.8430 -0.1470 -2.2730 C.3 1 UNK 0.0449 9 C6 -1.6240 -0.9250 -3.1270 C.2 1 UNK -0.0752 10 C7 -2.0710 -0.3980 -4.3210 C.2 1 UNK -0.0834 11 C8 -1.7370 0.8970 -4.6770 C.3 1 UNK -0.0165 12 C9 -0.9580 1.6710 -3.8370 C.2 1 UNK -0.0834 13 C10 -0.5100 1.1570 -2.6370 C.2 1 UNK -0.0752 14 H -0.3110 1.8851 -0.7341 H 1 UNK 0.0804 15 H1 1.0352 1.7902 0.3758 H 1 UNK 0.0804 16 H2 -0.6024 1.7690 0.9848 H 1 UNK 0.0804 17 H3 0.0078 1.0135 0.1664 H 1 UNK 0.2690 18 H4 0.4378 -3.0120 1.1418 H 1 UNK 0.1418 19 H5 -0.4530 -2.8451 -1.3025 H 1 UNK 0.0690 20 H6 -0.7107 -0.2969 -1.9127 H 1 UNK 0.0936 21 H7 0.9130 0.5287 2.5111 H 1 UNK 0.1037 22 H8 1.8717 -0.9313 2.5599 H 1 UNK 0.1037 23 H9 0.2308 -0.9432 3.1601 H 1 UNK 0.1037 24 H10 -1.1105 -0.3204 -1.2516 H 1 UNK 0.0445 25 H11 -1.8672 -1.8934 -2.8662 H 1 UNK 0.0577 26 H12 -2.6556 -0.9705 -4.9499 H 1 UNK 0.0572 27 H13 -2.6572 1.4249 -4.8166 H 1 UNK 0.0350 28 H14 -1.1099 0.7601 -5.5331 H 1 UNK 0.0350 29 H15 -0.7109 2.6356 -4.1080 H 1 UNK 0.0572 30 H16 0.0702 1.7366 -2.0105 H 1 UNK 0.0577 @BOND 1 11 10 1 2 11 12 1 3 10 9 2 4 12 13 2 5 9 8 1 6 13 8 1 7 8 6 1 8 6 5 1 9 6 2 1 10 5 4 2 11 2 1 1 12 2 3 1 13 4 3 1 14 3 7 1 15 1 14 1 16 1 15 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 7 22 1 24 7 23 1 25 8 24 1 26 9 25 1 27 10 26 1 28 11 27 1 29 11 28 1 30 12 29 1 31 13 30 1 @MOLECULE FDBF05997 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0360 1.4590 0.1840 C.3 1 UNK 0.0137 2 N 0.0170 -0.0030 0.0820 N.4 1 UNK 0.4638 3 N1 0.4020 -0.9000 1.0860 N.pl3 1 UNK -0.1387 4 C1 0.2420 -2.1410 0.6240 C.2 1 UNK 0.2276 5 C2 -0.2350 -2.0530 -0.6780 C.2 1 UNK 0.0348 6 C3 -0.3650 -0.7050 -0.9860 C.3 1 UNK 0.0493 7 C4 0.8870 -0.5370 2.4190 C.3 1 UNK 0.1716 8 C5 0.5300 -3.3920 1.3660 C.3 1 UNK 0.0841 9 C6 1.4080 -3.3770 2.4490 C.2 1 UNK -0.0707 10 C7 1.6670 -4.5430 3.1390 C.2 1 UNK -0.0831 11 C8 1.0680 -5.7280 2.7510 C.3 1 UNK -0.0165 12 C9 0.2010 -5.7500 1.6730 C.2 1 UNK -0.0831 13 C10 -0.0710 -4.5890 0.9790 C.2 1 UNK -0.0707 14 H -0.3110 1.8851 -0.7341 H 1 UNK 0.0804 15 H1 1.0352 1.7902 0.3758 H 1 UNK 0.0804 16 H2 -0.6024 1.7690 0.9848 H 1 UNK 0.0804 17 H3 0.0078 1.0135 0.1664 H 1 UNK 0.2685 18 H4 -0.4530 -2.8451 -1.3025 H 1 UNK 0.0690 19 H5 -1.3847 -0.4824 -1.2220 H 1 UNK 0.0890 20 H6 0.2399 -0.4555 -1.8326 H 1 UNK 0.0890 21 H7 0.9130 0.5287 2.5111 H 1 UNK 0.1038 22 H8 1.8717 -0.9313 2.5599 H 1 UNK 0.1038 23 H9 0.2308 -0.9432 3.1601 H 1 UNK 0.1038 24 H10 -0.2378 -2.6796 1.5848 H 1 UNK 0.0495 25 H11 1.8630 -2.4956 2.7337 H 1 UNK 0.0580 26 H12 2.3093 -4.5313 3.9467 H 1 UNK 0.0572 27 H13 1.8584 -6.4126 2.5243 H 1 UNK 0.0350 28 H14 0.4325 -5.9622 3.5794 H 1 UNK 0.0350 29 H15 -0.2432 -6.6367 1.3874 H 1 UNK 0.0572 30 H16 -0.7179 -4.6066 0.1751 H 1 UNK 0.0580 @BOND 1 6 5 1 2 6 2 1 3 5 4 2 4 2 1 1 5 2 3 1 6 4 3 1 7 4 8 1 8 13 8 1 9 13 12 2 10 3 7 1 11 8 9 1 12 12 11 1 13 9 10 2 14 11 10 1 15 1 14 1 16 1 15 1 17 1 16 1 18 2 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 11 27 1 29 11 28 1 30 12 29 1 31 13 30 1 @MOLECULE FDBF05998 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0360 1.4590 0.1840 C.3 1 UNK 0.0137 2 N 0.0170 -0.0030 0.0820 N.4 1 UNK 0.4635 3 N1 0.4020 -0.9000 1.0860 N.pl3 1 UNK -0.1423 4 C1 0.2420 -2.1410 0.6240 C.2 1 UNK 0.2048 5 C2 -0.2350 -2.0530 -0.6780 C.2 1 UNK 0.0307 6 C3 -0.3650 -0.7050 -0.9860 C.3 1 UNK 0.0490 7 C4 0.8870 -0.5370 2.4190 C.3 1 UNK 0.1713 8 H 0.3872 1.7443 1.1536 H 1 UNK 0.0804 9 H1 -0.9531 1.8397 0.0366 H 1 UNK 0.0804 10 H2 0.6877 1.8603 -0.5638 H 1 UNK 0.0804 11 H3 0.0078 1.0135 0.1664 H 1 UNK 0.2685 12 H4 0.4378 -3.0120 1.1418 H 1 UNK 0.1418 13 H5 -0.4530 -2.8451 -1.3025 H 1 UNK 0.0686 14 H6 0.2560 -0.4614 -1.8226 H 1 UNK 0.0890 15 H7 -1.3789 -0.4762 -1.2400 H 1 UNK 0.0890 16 H8 0.9130 0.5287 2.5111 H 1 UNK 0.1037 17 H9 1.8717 -0.9313 2.5599 H 1 UNK 0.1037 18 H10 0.2308 -0.9432 3.1601 H 1 UNK 0.1037 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 1 8 1 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 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 @MOLECULE FDBF05999 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0650 -2.6970 0.1410 C.2 1 UNK 0.2399 2 N -1.0440 -2.0160 0.3730 N.am 1 UNK -0.1886 3 C1 -2.2150 -2.6120 0.4900 C.2 1 UNK 0.0200 4 C2 -2.3320 -3.9870 0.3860 C.2 1 UNK -0.0494 5 C3 -1.2020 -4.7500 0.1490 C.2 1 UNK -0.0740 6 C4 0.0280 -4.0950 0.0220 C.3 1 UNK 0.0445 7 O 1.2450 -2.0430 0.0220 O.2 1 UNK -0.2734 8 H -3.0586 -2.0430 0.6621 H 1 UNK 0.0802 9 H1 -3.2542 -4.4396 0.4844 H 1 UNK 0.0628 10 H2 -1.2649 -5.7769 0.0679 H 1 UNK 0.0577 11 H3 0.6751 -4.4920 0.7760 H 1 UNK 0.0402 12 H4 0.3139 -4.2759 -0.9931 H 1 UNK 0.0402 @BOND 1 6 1 1 2 6 5 1 3 7 1 2 4 1 2 1 5 5 4 2 6 2 3 2 7 4 3 1 8 3 8 1 9 4 9 1 10 5 10 1 11 6 11 1 12 6 12 1 @MOLECULE FDBF06000 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2630 -4.8600 -0.2320 C.2 1 UNK 0.2430 2 O 2.3260 -4.2800 -0.3400 O.2 1 UNK -0.2704 3 N 1.2140 -6.2020 -0.3430 N.am 1 UNK -0.3253 4 C1 0.0650 -2.6970 0.1410 C.ar 1 UNK 0.0396 5 N1 -1.0440 -2.0160 0.3730 N.ar 1 UNK -0.2625 6 C2 -2.2150 -2.6120 0.4900 C.ar 1 UNK 0.0276 7 C3 -2.3320 -3.9870 0.3860 C.ar 1 UNK -0.0429 8 C4 -1.2020 -4.7500 0.1490 C.ar 1 UNK -0.0467 9 C5 0.0280 -4.0950 0.0220 C.ar 1 UNK 0.0545 10 H 2.0386 -6.7123 -0.5126 H 1 UNK 0.1453 11 H1 0.3536 -6.6722 -0.2545 H 1 UNK 0.1453 12 H2 0.9633 -2.1978 0.0468 H 1 UNK 0.0837 13 H3 -3.0586 -2.0430 0.6621 H 1 UNK 0.0829 14 H4 -3.2542 -4.4396 0.4844 H 1 UNK 0.0633 15 H5 -1.2649 -5.7769 0.0679 H 1 UNK 0.0626 @BOND 1 3 1 am 2 2 1 2 3 1 9 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 3 10 1 11 3 11 1 12 4 12 1 13 6 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF06001 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3720 -6.9220 -0.6670 C.ar 1 UNK 0.0690 2 C1 2.2830 -8.0700 -1.4450 C.ar 1 UNK 0.1472 3 C2 3.4290 -8.7750 -1.7680 C.ar 1 UNK 0.0106 4 C3 4.6610 -8.3430 -1.3060 C.ar 1 UNK 0.1262 5 C4 4.7490 -7.2020 -0.5260 C.ar 1 UNK -0.0245 6 C5 3.6080 -6.4920 -0.2060 C.ar 1 UNK -0.0350 7 F 5.7780 -9.0350 -1.6170 F 1 UNK -0.2054 8 F1 1.0810 -8.4920 -1.8950 F 1 UNK -0.2035 9 C6 1.2630 -4.8600 -0.2320 C.2 1 UNK 0.2042 10 O 2.3260 -4.2800 -0.3400 O.2 1 UNK -0.2792 11 N 1.2140 -6.2020 -0.3430 N.am 1 UNK -0.2858 12 H 3.3656 -9.6227 -2.3532 H 1 UNK 0.0675 13 H1 5.6683 -6.8817 -0.1833 H 1 UNK 0.0647 14 H2 3.6749 -5.6422 0.3757 H 1 UNK 0.0638 15 H3 0.3985 -4.3247 -0.0554 H 1 UNK 0.1255 16 H4 0.3642 -6.6770 -0.1964 H 1 UNK 0.1546 @BOND 1 8 2 1 2 3 2 ar 3 3 4 ar 4 7 4 1 5 2 1 ar 6 4 5 ar 7 1 11 1 8 1 6 ar 9 5 6 ar 10 11 9 am 11 10 9 2 12 3 12 1 13 5 13 1 14 6 14 1 15 9 15 1 16 11 16 1 @MOLECULE FDBF06002 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4450 2.0910 2.4900 C.3 1 UNK 0.4175 2 F 0.5030 3.4720 2.2700 F 1 UNK -0.1659 3 F1 -0.8600 1.7310 2.8450 F 1 UNK -0.1659 4 F2 1.3220 1.7460 3.5240 F 1 UNK -0.1659 5 O 1.2450 -2.0430 0.0220 O.3 1 UNK -0.5068 6 C1 1.5540 1.4180 -1.0570 C.ar 1 UNK -0.0578 7 C2 1.5730 0.0370 -1.0860 C.ar 1 UNK -0.0202 8 C3 1.2260 -0.6840 0.0480 C.ar 1 UNK 0.1174 9 C4 0.8600 -0.0160 1.2070 C.ar 1 UNK -0.0086 10 C5 0.8420 1.3650 1.2310 C.ar 1 UNK 0.0583 11 C6 1.1890 2.0820 0.1000 C.ar 1 UNK -0.0499 12 H 1.4925 -2.4932 -0.7616 H 1 UNK 0.2921 13 H1 1.8125 1.9548 -1.8996 H 1 UNK 0.0619 14 H2 1.8449 -0.4579 -1.9498 H 1 UNK 0.0654 15 H3 0.6012 -0.5504 2.0511 H 1 UNK 0.0659 16 H4 1.1755 3.1137 0.1196 H 1 UNK 0.0623 @BOND 1 7 6 ar 2 7 8 ar 3 6 11 ar 4 5 8 1 5 8 9 ar 6 11 10 ar 7 9 10 ar 8 10 1 1 9 2 1 1 10 1 3 1 11 1 4 1 12 5 12 1 13 6 13 1 14 7 14 1 15 9 15 1 16 11 16 1 @MOLECULE FDBF06003 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0650 -2.6970 0.1410 C.ar 1 UNK 0.2204 2 N -1.0440 -2.0160 0.3730 N.ar 1 UNK -0.2210 3 C1 -2.2150 -2.6120 0.4900 C.ar 1 UNK 0.0314 4 C2 -2.3320 -3.9870 0.3860 C.ar 1 UNK -0.0434 5 C3 -1.2020 -4.7500 0.1490 C.ar 1 UNK -0.0553 6 C4 0.0280 -4.0950 0.0220 C.ar 1 UNK 0.0004 7 O 1.2450 -2.0430 0.0220 O.3 1 UNK -0.4380 8 C5 1.5540 1.4180 -1.0570 C.ar 1 UNK -0.0583 9 C6 1.5730 0.0370 -1.0860 C.ar 1 UNK -0.0193 10 C7 1.2260 -0.6840 0.0480 C.ar 1 UNK 0.1304 11 C8 0.8600 -0.0160 1.2070 C.ar 1 UNK -0.0193 12 C9 0.8420 1.3650 1.2310 C.ar 1 UNK -0.0583 13 C10 1.1890 2.0820 0.1000 C.ar 1 UNK -0.0615 14 H -3.0586 -2.0430 0.6621 H 1 UNK 0.0831 15 H1 -3.2542 -4.4396 0.4844 H 1 UNK 0.0633 16 H2 -1.2649 -5.7769 0.0679 H 1 UNK 0.0620 17 H3 0.8923 -4.6302 -0.1559 H 1 UNK 0.0671 18 H4 1.8125 1.9548 -1.8996 H 1 UNK 0.0619 19 H5 1.8449 -0.4579 -1.9498 H 1 UNK 0.0654 20 H6 0.6012 -0.5504 2.0511 H 1 UNK 0.0654 21 H7 0.5695 1.8622 2.0933 H 1 UNK 0.0619 22 H8 1.1755 3.1137 0.1196 H 1 UNK 0.0618 @BOND 1 9 8 ar 2 9 10 ar 3 8 13 ar 4 6 1 ar 5 6 5 ar 6 7 10 1 7 7 1 1 8 10 11 ar 9 13 12 ar 10 1 2 ar 11 5 4 ar 12 2 3 ar 13 4 3 ar 14 11 12 ar 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 22 12 21 1 23 13 22 1 @MOLECULE FDBF06004 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3720 -6.9220 -0.6670 C.ar 1 UNK 0.0694 2 C1 2.2830 -8.0700 -1.4450 C.ar 1 UNK 0.1472 3 C2 3.4290 -8.7750 -1.7680 C.ar 1 UNK 0.0106 4 C3 4.6610 -8.3430 -1.3060 C.ar 1 UNK 0.1262 5 C4 4.7490 -7.2020 -0.5260 C.ar 1 UNK -0.0245 6 C5 3.6080 -6.4920 -0.2060 C.ar 1 UNK -0.0349 7 F 5.7780 -9.0350 -1.6170 F 1 UNK -0.2054 8 F1 1.0810 -8.4920 -1.8950 F 1 UNK -0.2035 9 C6 1.2630 -4.8600 -0.2320 C.2 1 UNK 0.2498 10 O 2.3260 -4.2800 -0.3400 O.2 1 UNK -0.2698 11 N 1.2140 -6.2020 -0.3430 N.am 1 UNK -0.2791 12 C7 0.0650 -2.6970 0.1410 C.ar 1 UNK 0.0397 13 N1 -1.0440 -2.0160 0.3730 N.ar 1 UNK -0.2625 14 C8 -2.2150 -2.6120 0.4900 C.ar 1 UNK 0.0276 15 C9 -2.3320 -3.9870 0.3860 C.ar 1 UNK -0.0429 16 C10 -1.2020 -4.7500 0.1490 C.ar 1 UNK -0.0467 17 C11 0.0280 -4.0950 0.0220 C.ar 1 UNK 0.0551 18 H 3.3656 -9.6227 -2.3532 H 1 UNK 0.0675 19 H1 5.6683 -6.8817 -0.1833 H 1 UNK 0.0647 20 H2 3.6749 -5.6422 0.3757 H 1 UNK 0.0638 21 H3 0.3642 -6.6770 -0.1964 H 1 UNK 0.1552 22 H4 0.9633 -2.1978 0.0468 H 1 UNK 0.0837 23 H5 -3.0586 -2.0430 0.6621 H 1 UNK 0.0829 24 H6 -3.2542 -4.4396 0.4844 H 1 UNK 0.0633 25 H7 -1.2649 -5.7769 0.0679 H 1 UNK 0.0626 @BOND 1 8 2 1 2 3 2 ar 3 3 4 ar 4 7 4 1 5 2 1 ar 6 4 5 ar 7 1 11 1 8 1 6 ar 9 5 6 ar 10 11 9 am 11 10 9 2 12 9 17 1 13 17 12 ar 14 17 16 ar 15 12 13 ar 16 16 15 ar 17 13 14 ar 18 15 14 ar 19 3 18 1 20 5 19 1 21 6 20 1 22 11 21 1 23 12 22 1 24 14 23 1 25 15 24 1 26 16 25 1 @MOLECULE FDBF06005 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3720 -6.9220 -0.6670 C.ar 1 UNK 0.0692 2 C1 2.2830 -8.0700 -1.4450 C.ar 1 UNK 0.1472 3 C2 3.4290 -8.7750 -1.7680 C.ar 1 UNK 0.0106 4 C3 4.6610 -8.3430 -1.3060 C.ar 1 UNK 0.1262 5 C4 4.7490 -7.2020 -0.5260 C.ar 1 UNK -0.0245 6 C5 3.6080 -6.4920 -0.2060 C.ar 1 UNK -0.0350 7 F 5.7780 -9.0350 -1.6170 F 1 UNK -0.2054 8 F1 1.0810 -8.4920 -1.8950 F 1 UNK -0.2035 9 C6 1.2630 -4.8600 -0.2320 C.2 1 UNK 0.2331 10 O 2.3260 -4.2800 -0.3400 O.2 1 UNK -0.2743 11 N 1.2140 -6.2020 -0.3430 N.am 1 UNK -0.2823 12 C7 0.0650 -2.6970 0.1410 C.2 1 UNK 0.2519 13 N1 -1.0440 -2.0160 0.3730 N.am 1 UNK -0.1879 14 C8 -2.2150 -2.6120 0.4900 C.2 1 UNK 0.0200 15 C9 -2.3320 -3.9870 0.3860 C.2 1 UNK -0.0487 16 C10 -1.2020 -4.7500 0.1490 C.2 1 UNK -0.0622 17 C11 0.0280 -4.0950 0.0220 C.3 1 UNK 0.1323 18 O1 1.2450 -2.0430 0.0220 O.2 1 UNK -0.2725 19 H 3.3656 -9.6227 -2.3532 H 1 UNK 0.0675 20 H1 5.6683 -6.8817 -0.1833 H 1 UNK 0.0647 21 H2 3.6749 -5.6422 0.3757 H 1 UNK 0.0638 22 H3 0.3642 -6.6770 -0.1964 H 1 UNK 0.1549 23 H4 -3.0586 -2.0430 0.6621 H 1 UNK 0.0802 24 H5 -3.2542 -4.4396 0.4844 H 1 UNK 0.0628 25 H6 -1.2649 -5.7769 0.0679 H 1 UNK 0.0585 26 H7 0.9274 -4.6405 -0.1738 H 1 UNK 0.0534 @BOND 1 8 2 1 2 3 2 ar 3 3 4 ar 4 7 4 1 5 2 1 ar 6 4 5 ar 7 1 11 1 8 1 6 ar 9 5 6 ar 10 11 9 am 11 10 9 2 12 9 17 1 13 17 12 1 14 17 16 1 15 18 12 2 16 12 13 1 17 16 15 2 18 13 14 2 19 15 14 1 20 3 19 1 21 5 20 1 22 6 21 1 23 11 22 1 24 14 23 1 25 15 24 1 26 16 25 1 27 17 26 1 @MOLECULE FDBF06006 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3720 -6.9220 -0.6670 C.ar 1 UNK -0.0263 2 C1 2.2830 -8.0700 -1.4450 C.ar 1 UNK 0.1261 3 C2 3.4290 -8.7750 -1.7680 C.ar 1 UNK 0.0088 4 C3 4.6610 -8.3430 -1.3060 C.ar 1 UNK 0.1261 5 C4 4.7490 -7.2020 -0.5260 C.ar 1 UNK -0.0263 6 C5 3.6080 -6.4920 -0.2060 C.ar 1 UNK -0.0563 7 F 5.7780 -9.0350 -1.6170 F 1 UNK -0.2054 8 F1 1.0810 -8.4920 -1.8950 F 1 UNK -0.2054 9 H 1.5195 -6.3898 -0.4323 H 1 UNK 0.0646 10 H1 3.3656 -9.6227 -2.3532 H 1 UNK 0.0675 11 H2 5.6683 -6.8817 -0.1833 H 1 UNK 0.0646 12 H3 3.6749 -5.6422 0.3757 H 1 UNK 0.0619 @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 7 1 8 5 6 ar 9 1 9 1 10 3 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF06007 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3770 -2.4110 5.0090 C.ar 1 UNK 0.0402 2 C1 0.6070 -3.3210 5.4010 C.ar 1 UNK -0.0050 3 C2 0.6010 -3.8280 6.6860 C.ar 1 UNK 0.1279 4 C3 -0.3850 -3.4450 7.5810 C.ar 1 UNK 0.0089 5 C4 -1.3670 -2.5460 7.1950 C.ar 1 UNK 0.1279 6 C5 -1.3670 -2.0280 5.9140 C.ar 1 UNK -0.0050 7 F -2.3250 -2.1770 8.0730 F 1 UNK -0.2053 8 F1 1.5560 -4.7040 7.0700 F 1 UNK -0.2053 9 N -0.4050 -0.0820 2.2900 N.am 1 UNK -0.3131 10 C6 -0.2680 -0.6070 3.5510 C.2 1 UNK 0.3013 11 N1 -0.3720 -1.9000 3.7380 N.am 1 UNK -0.2695 12 O -0.0250 0.2080 4.6000 O.2 1 UNK -0.2527 13 H 1.3367 -3.6139 4.7326 H 1 UNK 0.0665 14 H1 -0.3883 -3.8304 8.5383 H 1 UNK 0.0675 15 H2 -2.0984 -1.3587 5.6272 H 1 UNK 0.0665 16 H3 -0.5821 -0.6768 1.5257 H 1 UNK 0.1465 17 H4 -0.3261 0.8893 2.1499 H 1 UNK 0.1465 18 H5 -0.4466 -2.5045 2.9645 H 1 UNK 0.1564 @BOND 1 9 10 am 2 10 11 am 3 10 12 2 4 11 1 1 5 1 2 ar 6 1 6 ar 7 2 3 ar 8 6 5 ar 9 3 8 1 10 3 4 ar 11 5 4 ar 12 5 7 1 13 2 13 1 14 4 14 1 15 6 15 1 16 9 16 1 17 9 17 1 18 11 18 1 @MOLECULE FDBF06008 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8241 0.1903 -0.0888 C.3 1 UNK -0.0612 2 C1 2.3267 0.2866 0.1850 C.3 1 UNK -0.0311 3 C2 2.5835 1.2898 1.3117 C.3 1 UNK -0.0612 4 C3 2.9271 -1.0804 0.5489 C.3 1 UNK 0.0137 5 N 2.7676 -2.0623 -0.5050 N.am 1 UNK -0.3176 6 C4 3.6683 -2.1923 -1.5279 C.2 1 UNK 0.2000 7 O 4.6943 -1.5466 -1.6666 O.2 1 UNK -0.2795 8 H 0.4155 1.1718 -0.3523 H 1 UNK 0.0233 9 H1 0.2832 -0.1769 0.7899 H 1 UNK 0.0233 10 H2 0.6150 -0.4855 -0.9242 H 1 UNK 0.0233 11 H3 2.8134 0.6608 -0.7246 H 1 UNK 0.0311 12 H4 2.1455 0.9479 2.2561 H 1 UNK 0.0233 13 H5 2.1478 2.2659 1.0726 H 1 UNK 0.0233 14 H6 3.6576 1.4332 1.4691 H 1 UNK 0.0233 15 H7 2.4450 -1.4914 1.4430 H 1 UNK 0.0464 16 H8 3.9966 -0.9730 0.7641 H 1 UNK 0.0464 17 H9 1.9235 -2.6180 -0.5314 H 1 UNK 0.1484 18 H10 3.3639 -2.9749 -2.2444 H 1 UNK 0.1251 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 am 6 6 7 2 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 @MOLECULE FDBF06009 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6670 1.0560 -0.2060 C.3 1 UNK -0.0300 2 C1 -0.7870 -0.4310 0.0090 C.2 1 UNK -0.0068 3 N -0.6570 -0.9280 1.2020 N.2 1 UNK -0.3119 4 H -0.8017 1.2783 -1.2440 H 1 UNK 0.0286 5 H1 0.3023 1.3845 0.1063 H 1 UNK 0.0286 6 H2 -1.4164 1.5609 0.3670 H 1 UNK 0.0286 7 H3 -0.9725 -1.0546 -0.7921 H 1 UNK 0.0772 8 H4 -0.4800 -0.3333 1.9664 H 1 UNK 0.1856 @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 @MOLECULE FDBF06010 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0510 -1.3190 -1.1330 C.ar 1 UNK 0.0364 2 N -0.0420 -1.7560 -1.8800 N.ar 1 UNK -0.2626 3 C1 -0.2360 -2.5560 -2.9070 C.ar 1 UNK 0.0276 4 C2 -1.5080 -2.9730 -3.2640 C.ar 1 UNK -0.0430 5 C3 -2.5990 -2.5460 -2.5270 C.ar 1 UNK -0.0500 6 C4 -2.3750 -1.7000 -1.4360 C.ar 1 UNK 0.0154 7 C5 -3.5010 -1.2160 -0.6170 C.2 1 UNK 0.0731 8 O -3.3070 -0.4000 0.2620 O.co2 1 UNK -0.5446 9 O1 -4.7460 -1.6800 -0.8430 O.co2 1 UNK -0.5446 10 H -0.8652 -0.6992 -0.3291 H 1 UNK 0.0836 11 H1 0.5753 -2.8789 -3.4571 H 1 UNK 0.0829 12 H2 -1.6412 -3.5980 -4.0743 H 1 UNK 0.0633 13 H3 -3.5548 -2.8447 -2.7765 H 1 UNK 0.0625 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 7 8 ar 9 7 9 ar 10 1 10 1 11 3 11 1 12 4 12 1 13 5 13 1 @MOLECULE FDBF06011 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7070 -0.4900 -1.2380 C.2 1 UNK 0.2624 2 O 0.9070 -1.7820 -1.5660 O.3 1 UNK -0.3527 3 C1 1.5640 -1.8360 -2.7360 C.2 1 UNK 0.6215 4 N 1.7820 -0.5640 -3.1330 N.am 1 UNK -0.0062 5 N1 1.2210 0.2670 -2.1510 N.2 1 UNK 0.0640 6 O1 1.9040 -2.8450 -3.3270 O.2 1 UNK -0.1757 7 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0516 8 C3 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0420 9 C4 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0516 10 C5 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0516 11 H 2.2448 -0.2754 -3.9526 H 1 UNK 0.4839 12 H1 -0.5364 1.8801 -0.8570 H 1 UNK 0.0239 13 H2 0.9848 1.8965 0.0025 H 1 UNK 0.0239 14 H3 -0.5200 1.8712 0.8902 H 1 UNK 0.0239 15 H4 1.7458 -0.1405 1.2347 H 1 UNK 0.0239 16 H5 0.7567 -1.5809 1.2360 H 1 UNK 0.0239 17 H6 0.2409 -0.1661 2.1223 H 1 UNK 0.0239 18 H7 -1.9507 -0.1797 -0.8538 H 1 UNK 0.0239 19 H8 -1.9339 -0.1891 0.8934 H 1 UNK 0.0239 20 H9 -1.4181 -1.6039 0.0071 H 1 UNK 0.0239 @BOND 1 6 3 2 2 4 3 am 3 4 5 1 4 3 2 1 5 5 1 2 6 2 1 1 7 1 8 1 8 8 7 1 9 8 10 1 10 8 9 1 11 4 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 18 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF06012 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7070 -0.4900 -1.2380 C.2 1 UNK 0.2443 2 O 0.9070 -1.7820 -1.5660 O.3 1 UNK -0.3561 3 C1 1.5640 -1.8360 -2.7360 C.2 1 UNK 0.6213 4 N 1.7820 -0.5640 -3.1330 N.am 1 UNK -0.0065 5 N1 1.2210 0.2670 -2.1510 N.2 1 UNK 0.0599 6 O1 1.9040 -2.8450 -3.3270 O.2 1 UNK -0.1757 7 H 0.2200 -0.1575 -0.3911 H 1 UNK 0.1288 8 H1 2.2448 -0.2754 -3.9526 H 1 UNK 0.4839 @BOND 1 1 2 1 2 1 5 2 3 2 3 1 4 3 4 am 5 3 6 2 6 4 5 1 7 1 7 1 8 4 8 1 @MOLECULE FDBF06013 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.8490 -0.5880 -1.4870 S.3 1 UNK -0.0647 2 C 2.4320 0.1480 -1.2470 C.2 1 UNK 0.2747 3 O 2.6440 0.8250 -0.2590 O.2 1 UNK -0.2628 4 N 3.4070 -0.0380 -2.1590 N.am 1 UNK -0.2925 5 C1 4.7320 0.5690 -1.9720 C.3 1 UNK 0.0154 6 C2 5.7950 -0.5350 -2.0760 C.3 1 UNK -0.0371 7 C3 5.6240 -1.2760 -3.4050 C.3 1 UNK -0.0502 8 C4 4.2420 -1.9320 -3.4510 C.3 1 UNK -0.0371 9 C5 3.1640 -0.8480 -3.3600 C.3 1 UNK 0.0154 10 C6 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0531 11 C7 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0084 12 C8 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0531 13 H 4.7845 1.0305 -1.0080 H 1 UNK 0.0465 14 H1 4.9027 1.3131 -2.7218 H 1 UNK 0.0465 15 H2 6.7705 -0.0975 -2.0333 H 1 UNK 0.0280 16 H3 5.6797 -1.2223 -1.2641 H 1 UNK 0.0280 17 H4 5.7163 -0.5822 -4.2143 H 1 UNK 0.0266 18 H5 6.3788 -2.0294 -3.4923 H 1 UNK 0.0266 19 H6 4.1396 -2.6079 -2.6279 H 1 UNK 0.0280 20 H7 4.1315 -2.4713 -4.3685 H 1 UNK 0.0280 21 H8 2.1988 -1.3053 -3.2961 H 1 UNK 0.0465 22 H9 3.1989 -0.2268 -4.2305 H 1 UNK 0.0465 23 H10 -0.5364 1.8801 -0.8570 H 1 UNK 0.0240 24 H11 0.9848 1.8965 0.0025 H 1 UNK 0.0240 25 H12 -0.5200 1.8712 0.8902 H 1 UNK 0.0240 26 H13 -1.0018 -0.3743 0.0098 H 1 UNK 0.0411 27 H14 1.7459 -0.1408 1.2345 H 1 UNK 0.0240 28 H15 0.7563 -1.5809 1.2362 H 1 UNK 0.0240 29 H16 0.2412 -0.1658 2.1223 H 1 UNK 0.0240 @BOND 1 8 7 1 2 8 9 1 3 7 6 1 4 9 4 1 5 4 5 1 6 4 2 am 7 6 5 1 8 1 2 1 9 1 11 1 10 2 3 2 11 11 10 1 12 11 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 26 11 26 1 27 12 27 1 28 12 28 1 29 12 29 1 @MOLECULE FDBF06014 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.8490 -0.5880 -1.4870 S.3 1 UNK -0.0849 2 C 2.4320 0.1480 -1.2470 C.2 1 UNK 0.2714 3 O 2.6440 0.8250 -0.2590 O.2 1 UNK -0.2630 4 N 3.4070 -0.0380 -2.1590 N.am 1 UNK -0.2927 5 C1 4.7320 0.5690 -1.9720 C.3 1 UNK 0.0154 6 C2 5.7950 -0.5350 -2.0760 C.3 1 UNK -0.0371 7 C3 5.6240 -1.2760 -3.4050 C.3 1 UNK -0.0502 8 C4 4.2420 -1.9320 -3.4510 C.3 1 UNK -0.0371 9 C5 3.1640 -0.8480 -3.3600 C.3 1 UNK 0.0154 10 H 0.0359 -0.2638 -0.4462 H 1 UNK 0.1115 11 H1 4.7845 1.0305 -1.0080 H 1 UNK 0.0465 12 H2 4.9027 1.3131 -2.7218 H 1 UNK 0.0465 13 H3 5.6768 -1.2230 -1.2650 H 1 UNK 0.0280 14 H4 6.7712 -0.0991 -2.0308 H 1 UNK 0.0280 15 H5 6.3791 -2.0290 -3.4929 H 1 UNK 0.0266 16 H6 5.7157 -0.5818 -4.2141 H 1 UNK 0.0266 17 H7 4.1396 -2.6079 -2.6279 H 1 UNK 0.0280 18 H8 4.1315 -2.4713 -4.3685 H 1 UNK 0.0280 19 H9 3.2066 -0.2248 -4.2287 H 1 UNK 0.0465 20 H10 2.1965 -1.3015 -3.3029 H 1 UNK 0.0465 @BOND 1 1 2 1 2 2 3 2 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 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 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF06015 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1850 0.0490 2.4920 N.am 1 UNK -0.2737 2 C -0.8670 0.4770 3.2170 C.2 1 UNK 0.2067 3 O -0.6850 1.0430 4.2750 O.2 1 UNK -0.2790 4 C1 -0.2340 1.6400 0.1710 C.3 1 UNK -0.0379 5 C2 -0.2360 0.1340 0.1160 C.ar 1 UNK -0.0288 6 C3 -0.0250 -0.6040 1.2730 C.ar 1 UNK 0.0418 7 C4 -0.0330 -1.9920 1.2190 C.ar 1 UNK -0.0288 8 C5 -0.2400 -2.6330 0.0130 C.ar 1 UNK -0.0571 9 C6 -0.4450 -1.8950 -1.1380 C.ar 1 UNK -0.0611 10 C7 -0.4420 -0.5130 -1.0870 C.ar 1 UNK -0.0571 11 C8 0.1900 -2.7970 2.4730 C.3 1 UNK -0.0379 12 C9 2.1110 1.5510 2.3680 C.3 1 UNK -0.0489 13 C10 1.5490 0.2670 2.9810 C.3 1 UNK 0.0167 14 H -1.8276 0.3235 2.8726 H 1 UNK 0.1257 15 H1 -0.4114 2.0329 -0.8083 H 1 UNK 0.0278 16 H2 0.7154 1.9827 0.5262 H 1 UNK 0.0278 17 H3 -1.0046 1.9737 0.8342 H 1 UNK 0.0278 18 H4 -0.2416 -3.6641 -0.0289 H 1 UNK 0.0621 19 H5 -0.6006 -2.3766 -2.0374 H 1 UNK 0.0618 20 H6 -0.5937 0.0352 -1.9481 H 1 UNK 0.0621 21 H7 0.1497 -3.8403 2.2390 H 1 UNK 0.0278 22 H8 -0.5709 -2.5621 3.1876 H 1 UNK 0.0278 23 H9 1.1496 -2.5602 2.8829 H 1 UNK 0.0278 24 H10 3.1070 1.7104 2.7249 H 1 UNK 0.0245 25 H11 1.4948 2.3796 2.6484 H 1 UNK 0.0245 26 H12 2.1243 1.4611 1.3019 H 1 UNK 0.0245 27 H13 1.5356 0.3568 4.0471 H 1 UNK 0.0466 28 H14 2.1652 -0.5616 2.7007 H 1 UNK 0.0466 @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 11 1 9 6 1 1 10 12 13 1 11 1 13 1 12 1 2 am 13 2 3 2 14 2 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 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 @MOLECULE FDBF06016 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3620 2.6720 2.8410 O.3 1 UNK -0.3814 2 C 1.8080 3.9280 2.3260 C.3 1 UNK 0.0365 3 N 0.1850 0.0490 2.4920 N.am 1 UNK -0.3157 4 C1 -0.8670 0.4770 3.2170 C.2 1 UNK 0.2000 5 O1 -0.6850 1.0430 4.2750 O.2 1 UNK -0.2795 6 C2 2.1110 1.5510 2.3680 C.3 1 UNK 0.0628 7 C3 1.5490 0.2670 2.9810 C.3 1 UNK 0.0348 8 H 1.2003 4.7131 2.7249 H 1 UNK 0.0523 9 H1 1.7301 3.9238 1.2588 H 1 UNK 0.0523 10 H2 2.8276 4.0876 2.6086 H 1 UNK 0.0523 11 H3 0.0372 -0.4102 1.6338 H 1 UNK 0.1485 12 H4 -1.8276 0.3235 2.8726 H 1 UNK 0.1251 13 H5 3.1368 1.6622 2.6513 H 1 UNK 0.0575 14 H6 2.0392 1.4983 1.3017 H 1 UNK 0.0575 15 H7 1.5356 0.3568 4.0471 H 1 UNK 0.0484 16 H8 2.1652 -0.5616 2.7007 H 1 UNK 0.0484 @BOND 1 2 1 1 2 6 1 1 3 6 7 1 4 3 7 1 5 3 4 am 6 4 5 2 7 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 4 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF06017 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.2470 -0.0720 2.5650 N.am 1 UNK -0.2872 2 C -0.7900 0.2860 3.3470 C.2 1 UNK 0.2042 3 O -0.5860 0.7920 4.4310 O.2 1 UNK -0.2792 4 C1 0.0270 1.7710 0.2610 C.3 1 UNK -0.0374 5 C2 -0.0980 0.2730 0.1620 C.ar 1 UNK -0.0220 6 C3 0.0130 -0.5610 1.2660 C.ar 1 UNK 0.0461 7 C4 -0.1300 -1.8650 1.0000 C.ar 1 UNK 0.0081 8 S -0.4060 -2.0890 -0.7220 S.2 1 UNK -0.0997 9 C5 -0.3190 -0.3540 -0.9950 C.ar 1 UNK -0.0193 10 C6 -0.0570 -2.9710 2.0200 C.3 1 UNK -0.0316 11 H 1.1685 0.0084 2.9021 H 1 UNK 0.1546 12 H1 -1.7577 0.1299 3.0242 H 1 UNK 0.1255 13 H2 -0.0927 2.2038 -0.7102 H 1 UNK 0.0278 14 H3 0.9922 2.0236 0.6476 H 1 UNK 0.0278 15 H4 -0.7298 2.1496 0.9159 H 1 UNK 0.0278 16 H5 -0.4231 0.1092 -1.9113 H 1 UNK 0.0697 17 H6 -0.2059 -3.9134 1.5356 H 1 UNK 0.0283 18 H7 -0.8173 -2.8256 2.7587 H 1 UNK 0.0283 19 H8 0.9041 -2.9596 2.4903 H 1 UNK 0.0283 @BOND 1 9 8 ar 2 9 5 ar 3 8 7 ar 4 5 4 1 5 5 6 ar 6 7 6 ar 7 7 10 1 8 6 1 1 9 1 2 am 10 2 3 2 11 1 11 1 12 2 12 1 13 4 13 1 14 4 14 1 15 4 15 1 16 9 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF06018 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4480 0.0100 C.3 1 UNK 0.0375 2 O 0.0020 -0.0040 0.0020 O.3 1 UNK -0.3728 3 C1 0.6010 -0.6030 -1.0480 C.3 1 UNK 0.0901 4 S 1.2950 0.3460 -2.2930 S.3 1 UNK -0.1505 5 H -0.5186 1.7930 0.8905 H 1 UNK 0.0524 6 H1 -0.5359 1.8023 -0.8567 H 1 UNK 0.0524 7 H2 0.9857 1.8186 0.0021 H 1 UNK 0.0524 8 H3 1.3856 -1.2120 -0.6500 H 1 UNK 0.0673 9 H4 -0.2072 -1.1022 -1.5405 H 1 UNK 0.0673 10 H5 2.3511 1.0440 -1.7958 H 1 UNK 0.1039 @BOND 1 4 3 1 2 3 2 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 4 10 1 @MOLECULE FDBF06019 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3490 -0.4640 -0.3770 C.2 1 UNK 0.1511 2 C1 -2.3500 -0.0230 0.4690 C.2 1 UNK 0.0979 3 C2 -3.5830 -0.7030 0.4770 C.2 1 UNK 0.4324 4 N -3.7590 -1.7690 -0.3290 N.am 1 UNK -0.0450 5 N1 -2.7290 -2.1990 -1.1720 N.2 1 UNK 0.0223 6 C3 -1.5790 -1.5820 -1.1990 C.2 1 UNK 0.1242 7 O -4.4860 -0.3310 1.2120 O.2 1 UNK -0.2124 8 C4 0.9840 -0.5540 0.0650 C.3 1 UNK 0.0789 9 O1 -0.1510 0.1730 -0.4090 O.2 1 UNK -0.4933 10 H -2.1959 0.7910 1.0843 H 1 UNK 0.0758 11 H1 -4.6189 -2.2485 -0.3243 H 1 UNK 0.4802 12 H2 -0.8328 -1.9170 -1.8283 H 1 UNK 0.0899 13 H3 1.8581 0.0581 -0.0142 H 1 UNK 0.0660 14 H4 1.1129 -1.4378 -0.5242 H 1 UNK 0.0660 15 H5 0.8310 -0.8267 1.0883 H 1 UNK 0.0660 @BOND 1 6 5 2 2 6 1 1 3 5 4 1 4 9 1 1 5 9 8 1 6 1 2 2 7 4 3 am 8 2 3 1 9 3 7 2 10 2 10 1 11 4 11 1 12 6 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF06020 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9810 -2.4510 -0.3220 C.ar 1 UNK 0.2367 2 C1 -5.0060 -3.8320 -0.1800 C.ar 1 UNK 0.0119 3 C2 -6.2140 -4.5020 -0.1680 C.ar 1 UNK -0.0555 4 C3 -7.3970 -3.8000 -0.3080 C.ar 1 UNK -0.0613 5 C4 -7.3750 -2.4250 -0.4550 C.ar 1 UNK -0.0555 6 C5 -6.1710 -1.7480 -0.4620 C.ar 1 UNK 0.0119 7 C6 -1.3490 -0.4640 -0.3770 C.2 1 UNK -0.0282 8 C7 -2.3500 -0.0230 0.4690 C.2 1 UNK 0.0572 9 C8 -3.5830 -0.7030 0.4770 C.2 1 UNK 0.4383 10 N -3.7590 -1.7690 -0.3290 N.am 1 UNK 0.0179 11 N1 -2.7290 -2.1990 -1.1720 N.2 1 UNK -0.0035 12 C9 -1.5790 -1.5820 -1.1990 C.2 1 UNK 0.0945 13 O -4.4860 -0.3310 1.2120 O.2 1 UNK -0.2117 14 H -4.1230 -4.3574 -0.0835 H 1 UNK 0.0684 15 H1 -6.2335 -5.5275 -0.0544 H 1 UNK 0.0620 16 H2 -8.2981 -4.3030 -0.3028 H 1 UNK 0.0618 17 H3 -8.2596 -1.9039 -0.5596 H 1 UNK 0.0620 18 H4 -6.1555 -0.7219 -0.5710 H 1 UNK 0.0684 19 H5 -0.4399 0.0236 -0.4051 H 1 UNK 0.0638 20 H6 -2.1959 0.7910 1.0843 H 1 UNK 0.0721 21 H7 -0.8328 -1.9170 -1.8283 H 1 UNK 0.0889 @BOND 1 12 11 2 2 12 7 1 3 11 10 1 4 6 5 ar 5 6 1 ar 6 5 4 ar 7 7 8 2 8 10 1 1 9 10 9 am 10 1 2 ar 11 4 3 ar 12 2 3 ar 13 8 9 1 14 9 13 2 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 12 21 1 @MOLECULE FDBF06021 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1500 1.0550 1.2730 O.2 1 UNK -0.4865 2 C -0.9220 1.7680 1.1100 C.3 1 UNK 0.0792 3 C1 -1.3490 -0.4640 -0.3770 C.2 1 UNK 0.0141 4 C2 -2.3500 -0.0230 0.4690 C.2 1 UNK 0.2391 5 C3 -3.5830 -0.7030 0.4770 C.2 1 UNK 0.4721 6 N -3.7590 -1.7690 -0.3290 N.am 1 UNK -0.0332 7 N1 -2.7290 -2.1990 -1.1720 N.2 1 UNK -0.0115 8 C4 -1.5790 -1.5820 -1.1990 C.2 1 UNK 0.0973 9 O1 -4.4860 -0.3310 1.2120 O.2 1 UNK -0.2081 10 H -0.8912 2.5871 1.7977 H 1 UNK 0.0660 11 H1 -0.8558 2.1401 0.1090 H 1 UNK 0.0660 12 H2 -0.0998 1.1106 1.3013 H 1 UNK 0.0660 13 H3 -0.4399 0.0236 -0.4051 H 1 UNK 0.0675 14 H4 -4.6189 -2.2485 -0.3243 H 1 UNK 0.4830 15 H5 -0.8328 -1.9170 -1.8283 H 1 UNK 0.0890 @BOND 1 8 7 2 2 8 3 1 3 7 6 1 4 3 4 2 5 6 5 am 6 4 5 1 7 4 1 1 8 5 9 2 9 2 1 1 10 2 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 6 14 1 15 8 15 1 @MOLECULE FDBF06022 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9810 -2.4510 -0.3220 C.ar 1 UNK 0.2317 2 C1 -5.0060 -3.8320 -0.1800 C.ar 1 UNK 0.0118 3 C2 -6.2140 -4.5020 -0.1680 C.ar 1 UNK -0.0555 4 C3 -7.3970 -3.8000 -0.3080 C.ar 1 UNK -0.0613 5 C4 -7.3750 -2.4250 -0.4550 C.ar 1 UNK -0.0555 6 C5 -6.1710 -1.7480 -0.4620 C.ar 1 UNK 0.0118 7 C6 -1.3490 -0.4640 -0.3770 C.2 1 UNK 0.1484 8 C7 -2.3500 -0.0230 0.4690 C.3 1 UNK 0.0349 9 C8 -3.5830 -0.7030 0.4770 C.3 1 UNK 0.1431 10 N -3.7590 -1.7690 -0.3290 N.pl3 1 UNK -0.0358 11 N1 -2.7290 -2.1990 -1.1720 N.3 1 UNK -0.0038 12 C9 -1.5790 -1.5820 -1.1990 C.3 1 UNK 0.1356 13 O -4.4860 -0.3310 1.2120 O.3 1 UNK -0.7746 14 C10 0.9840 -0.5540 0.0650 C.3 1 UNK 0.0789 15 O1 -0.1510 0.1730 -0.4090 O.2 1 UNK -0.4932 16 H -4.1230 -4.3574 -0.0835 H 1 UNK 0.0684 17 H1 -6.2335 -5.5275 -0.0544 H 1 UNK 0.0620 18 H2 -8.2981 -4.3030 -0.3028 H 1 UNK 0.0618 19 H3 -8.2596 -1.9039 -0.5596 H 1 UNK 0.0620 20 H4 -6.1555 -0.7219 -0.5710 H 1 UNK 0.0684 21 H5 -2.1959 0.7910 1.0843 H 1 UNK 0.0704 22 H6 -0.8328 -1.9170 -1.8283 H 1 UNK 0.0927 23 H7 1.8581 0.0581 -0.0142 H 1 UNK 0.0660 24 H8 1.1129 -1.4378 -0.5242 H 1 UNK 0.0660 25 H9 0.8310 -0.8267 1.0883 H 1 UNK 0.0660 @BOND 1 12 11 1 2 12 7 1 3 11 10 1 4 6 5 ar 5 6 1 ar 6 5 4 ar 7 15 7 2 8 15 14 1 9 7 8 1 10 10 1 1 11 10 9 1 12 1 2 ar 13 4 3 ar 14 2 3 ar 15 8 9 1 16 9 13 0 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 12 22 1 24 14 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBF06023 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1500 1.0550 1.2730 O.2 1 UNK -0.4865 2 C -0.9220 1.7680 1.1100 C.3 1 UNK 0.0792 3 C1 -4.9810 -2.4510 -0.3220 C.ar 1 UNK 0.2368 4 C2 -5.0060 -3.8320 -0.1800 C.ar 1 UNK 0.0119 5 C3 -6.2140 -4.5020 -0.1680 C.ar 1 UNK -0.0555 6 C4 -7.3970 -3.8000 -0.3080 C.ar 1 UNK -0.0613 7 C5 -7.3750 -2.4250 -0.4550 C.ar 1 UNK -0.0555 8 C6 -6.1710 -1.7480 -0.4620 C.ar 1 UNK 0.0119 9 C7 -1.3490 -0.4640 -0.3770 C.2 1 UNK 0.0142 10 C8 -2.3500 -0.0230 0.4690 C.2 1 UNK 0.2397 11 C9 -3.5830 -0.7030 0.4770 C.2 1 UNK 0.4798 12 N -3.7590 -1.7690 -0.3290 N.am 1 UNK 0.0211 13 N1 -2.7290 -2.1990 -1.1720 N.2 1 UNK -0.0032 14 C10 -1.5790 -1.5820 -1.1990 C.2 1 UNK 0.0980 15 O1 -4.4860 -0.3310 1.2120 O.2 1 UNK -0.2075 16 H -0.8912 2.5871 1.7977 H 1 UNK 0.0660 17 H1 -0.8558 2.1401 0.1090 H 1 UNK 0.0660 18 H2 -0.0998 1.1106 1.3013 H 1 UNK 0.0660 19 H3 -4.1230 -4.3574 -0.0835 H 1 UNK 0.0684 20 H4 -6.2335 -5.5275 -0.0544 H 1 UNK 0.0620 21 H5 -8.2981 -4.3030 -0.3028 H 1 UNK 0.0618 22 H6 -8.2596 -1.9039 -0.5596 H 1 UNK 0.0620 23 H7 -6.1555 -0.7219 -0.5710 H 1 UNK 0.0684 24 H8 -0.4399 0.0236 -0.4051 H 1 UNK 0.0675 25 H9 -0.8328 -1.9170 -1.8283 H 1 UNK 0.0890 @BOND 1 14 13 2 2 14 9 1 3 13 12 1 4 8 7 ar 5 8 3 ar 6 7 6 ar 7 9 10 2 8 12 3 1 9 12 11 am 10 3 4 ar 11 6 5 ar 12 4 5 ar 13 10 11 1 14 10 1 1 15 11 15 2 16 2 1 1 17 2 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 9 24 1 26 14 25 1 @MOLECULE FDBF06024 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3490 -0.4640 -0.3770 C.2 1 UNK -0.0307 2 C1 -2.3500 -0.0230 0.4690 C.2 1 UNK 0.0563 3 C2 -3.5830 -0.7030 0.4770 C.2 1 UNK 0.4288 4 N -3.7590 -1.7690 -0.3290 N.am 1 UNK -0.0452 5 N1 -2.7290 -2.1990 -1.1720 N.2 1 UNK 0.0186 6 C3 -1.5790 -1.5820 -1.1990 C.2 1 UNK 0.0828 7 O -4.4860 -0.3310 1.2120 O.2 1 UNK -0.2125 8 H -0.4399 0.0236 -0.4051 H 1 UNK 0.0636 9 H1 -2.1959 0.7910 1.0843 H 1 UNK 0.0721 10 H2 -4.6189 -2.2485 -0.3243 H 1 UNK 0.4802 11 H3 -0.8328 -1.9170 -1.8283 H 1 UNK 0.0861 @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 am 5 3 7 2 6 4 5 1 7 5 6 2 8 1 8 1 9 2 9 1 10 4 10 1 11 6 11 1 @MOLECULE FDBF06025 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6020 1.5620 -0.6070 C.3 1 UNK 0.0028 2 N 0.4340 0.1250 -0.3770 N.am 1 UNK -0.3078 3 C1 0.1930 -0.7000 -1.4140 C.2 1 UNK 0.2120 4 O 0.1150 -0.2540 -2.5390 O.2 1 UNK -0.2759 5 C2 0.5280 -0.4140 0.9820 C.3 1 UNK 0.0028 6 C3 0.0210 -2.1780 -1.1770 C.3 1 UNK 0.0123 7 H 0.5016 1.7701 -1.6517 H 1 UNK 0.0428 8 H1 1.5728 1.8653 -0.2746 H 1 UNK 0.0428 9 H2 -0.1456 2.1001 -0.0626 H 1 UNK 0.0428 10 H3 0.3801 -1.4734 0.9565 H 1 UNK 0.0428 11 H4 -0.2229 0.0363 1.5970 H 1 UNK 0.0428 12 H5 1.4955 -0.1985 1.3850 H 1 UNK 0.0428 13 H6 -0.1617 -2.6699 -2.1095 H 1 UNK 0.0323 14 H7 -0.8079 -2.3398 -0.5200 H 1 UNK 0.0323 15 H8 0.9104 -2.5739 -0.7331 H 1 UNK 0.0323 @BOND 1 4 3 2 2 3 6 1 3 3 2 am 4 1 2 1 5 2 5 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 FDBF06026 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6020 1.5620 -0.6070 C.3 1 UNK 0.0028 2 N 0.4340 0.1250 -0.3770 N.am 1 UNK -0.3073 3 C1 0.1930 -0.7000 -1.4140 C.2 1 UNK 0.2194 4 O 0.1150 -0.2540 -2.5390 O.2 1 UNK -0.2753 5 C2 0.5280 -0.4140 0.9820 C.3 1 UNK 0.0028 6 C3 0.0210 -2.1780 -1.1770 C.3 1 UNK 0.0493 7 C4 -0.2360 -2.8720 -2.4900 C.ar 1 UNK -0.0386 8 C5 0.6500 -2.7140 -3.5400 C.ar 1 UNK -0.0581 9 C6 0.4160 -3.3530 -4.7430 C.ar 1 UNK -0.0615 10 C7 -0.7070 -4.1430 -4.9000 C.ar 1 UNK -0.0617 11 C8 -1.5960 -4.2960 -3.8520 C.ar 1 UNK -0.0615 12 C9 -1.3610 -3.6600 -2.6480 C.ar 1 UNK -0.0581 13 H 0.5016 1.7701 -1.6517 H 1 UNK 0.0428 14 H1 1.5728 1.8653 -0.2746 H 1 UNK 0.0428 15 H2 -0.1456 2.1001 -0.0626 H 1 UNK 0.0428 16 H3 0.3801 -1.4734 0.9565 H 1 UNK 0.0428 17 H4 -0.2229 0.0363 1.5970 H 1 UNK 0.0428 18 H5 1.4955 -0.1985 1.3850 H 1 UNK 0.0428 19 H6 0.9104 -2.5737 -0.7328 H 1 UNK 0.0407 20 H7 -0.8084 -2.3393 -0.5205 H 1 UNK 0.0407 21 H8 1.4855 -2.1192 -3.4254 H 1 UNK 0.0620 22 H9 1.0804 -3.2401 -5.5246 H 1 UNK 0.0618 23 H10 -0.8820 -4.6185 -5.7990 H 1 UNK 0.0618 24 H11 -2.4351 -4.8853 -3.9691 H 1 UNK 0.0618 25 H12 -2.0254 -3.7732 -1.8665 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 4 3 2 8 7 6 1 9 3 6 1 10 3 2 am 11 1 2 1 12 2 5 1 13 1 13 1 14 1 14 1 15 1 15 1 16 5 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 11 24 1 25 12 25 1 @MOLECULE FDBF06027 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1420 -3.3330 3.9740 C.3 1 UNK -0.0449 2 N 0.8200 -3.4870 2.5490 N.4 1 UNK 0.2248 3 C1 1.6320 -2.5820 1.7250 C.3 1 UNK -0.0342 4 C2 2.6660 -2.2470 -0.5250 C.3 1 UNK -0.0605 5 C3 1.8210 -3.1900 0.3340 C.3 1 UNK -0.0154 6 H 0.5379 -4.0020 4.5505 H 1 UNK 0.0777 7 H1 0.9470 -2.3255 4.2769 H 1 UNK 0.0777 8 H2 2.1757 -3.5593 4.1326 H 1 UNK 0.0777 9 H3 1.0043 -4.4499 2.2676 H 1 UNK 0.2011 10 H4 -0.1641 -3.2566 2.4115 H 1 UNK 0.2011 11 H5 1.1359 -1.6380 1.6372 H 1 UNK 0.0813 12 H6 2.5875 -2.4414 2.1855 H 1 UNK 0.0813 13 H7 2.7979 -2.6726 -1.4978 H 1 UNK 0.0232 14 H8 3.6217 -2.1056 -0.0650 H 1 UNK 0.0232 15 H9 2.1693 -1.3033 -0.6129 H 1 UNK 0.0232 16 H10 2.3177 -4.1336 0.4218 H 1 UNK 0.0314 17 H11 0.8654 -3.3311 -0.1261 H 1 UNK 0.0314 @BOND 1 4 5 1 2 5 3 1 3 3 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 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 FDBF06028 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0396 2 C1 -2.1250 -0.1370 -1.2660 C.ar 1 UNK -0.0476 3 C2 -2.0830 -0.9650 -2.3910 C.ar 1 UNK -0.0407 4 C3 -2.7420 -0.5610 -3.5540 C.ar 1 UNK 0.0278 5 N -3.3870 0.5870 -3.6020 N.ar 1 UNK -0.2632 6 C4 -3.4470 1.3990 -2.5660 C.ar 1 UNK 0.0278 7 C5 -2.8210 1.0710 -1.3620 C.ar 1 UNK -0.0407 8 H -0.9612 -1.4855 -0.1172 H 1 UNK 0.0278 9 H1 -2.1522 -0.5976 0.8027 H 1 UNK 0.0278 10 H2 -0.6944 0.1993 0.2614 H 1 UNK 0.0278 11 H3 -1.5726 -1.8615 -2.3627 H 1 UNK 0.0635 12 H4 -2.7236 -1.1698 -4.3871 H 1 UNK 0.0829 13 H5 -3.9634 2.2889 -2.6456 H 1 UNK 0.0829 14 H6 -2.8715 1.7115 -0.5544 H 1 UNK 0.0635 @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 2 1 1 8 1 8 1 9 1 9 1 10 1 10 1 11 3 11 1 12 4 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF06029 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1250 -0.1370 -1.2660 C.ar 1 UNK -0.0475 2 C1 -2.0830 -0.9650 -2.3910 C.ar 1 UNK -0.0429 3 C2 -2.7420 -0.5610 -3.5540 C.ar 1 UNK 0.0276 4 N -3.3870 0.5870 -3.6020 N.ar 1 UNK -0.2625 5 C3 -3.4470 1.3990 -2.5660 C.ar 1 UNK 0.0389 6 C4 -2.8210 1.0710 -1.3620 C.ar 1 UNK 0.0464 7 C5 -2.8930 1.9880 -0.2050 C.2 1 UNK 0.2208 8 O -2.0440 2.8460 -0.0550 O.2 1 UNK -0.2797 9 S -4.2100 1.8390 0.9570 S.3 1 UNK -0.0864 10 C6 -3.7760 3.1770 2.0960 C.3 1 UNK -0.0105 11 H -1.6551 -0.4100 -0.3887 H 1 UNK 0.0626 12 H1 -1.5726 -1.8615 -2.3627 H 1 UNK 0.0633 13 H2 -2.7236 -1.1698 -4.3871 H 1 UNK 0.0829 14 H3 -3.9634 2.2889 -2.6456 H 1 UNK 0.0837 15 H4 -4.4983 3.2229 2.8840 H 1 UNK 0.0345 16 H5 -3.7660 4.1068 1.5667 H 1 UNK 0.0345 17 H6 -2.8071 2.9922 2.5106 H 1 UNK 0.0345 @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 7 8 2 9 7 9 1 10 9 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 10 15 1 16 10 16 1 17 10 17 1 @MOLECULE FDBF06030 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1250 -0.1370 -1.2660 C.ar 1 UNK -0.0585 2 C1 -2.0830 -0.9650 -2.3910 C.ar 1 UNK -0.0436 3 C2 -2.7420 -0.5610 -3.5540 C.ar 1 UNK 0.0281 4 N -3.3870 0.5870 -3.6020 N.ar 1 UNK -0.2543 5 C3 -3.4470 1.3990 -2.5660 C.ar 1 UNK 0.1063 6 C4 -2.8210 1.0710 -1.3620 C.ar 1 UNK -0.0349 7 C5 -4.2000 2.6990 -2.6830 C.3 1 UNK 0.2807 8 F -5.2480 2.5500 -3.5970 F 1 UNK -0.2022 9 F1 -4.7180 3.0510 -1.4320 F 1 UNK -0.2022 10 H -1.6551 -0.4100 -0.3887 H 1 UNK 0.0619 11 H1 -1.5726 -1.8615 -2.3627 H 1 UNK 0.0633 12 H2 -2.7236 -1.1698 -4.3871 H 1 UNK 0.0829 13 H3 -2.8715 1.7115 -0.5544 H 1 UNK 0.0637 14 H4 -3.5369 3.4666 -3.0235 H 1 UNK 0.1088 @BOND 1 4 3 ar 2 4 5 ar 3 8 7 1 4 3 2 ar 5 7 5 1 6 7 9 1 7 5 6 ar 8 2 1 ar 9 6 1 ar 10 1 10 1 11 2 11 1 12 3 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF06031 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0624 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0427 3 C2 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0624 4 C3 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0252 5 C4 -2.1250 -0.1370 -1.2660 C.ar 1 UNK -0.0443 6 C5 -2.0830 -0.9650 -2.3910 C.ar 1 UNK -0.0404 7 C6 -2.7420 -0.5610 -3.5540 C.ar 1 UNK 0.0278 8 N -3.3870 0.5870 -3.6020 N.ar 1 UNK -0.2632 9 C7 -3.4470 1.3990 -2.5660 C.ar 1 UNK 0.0278 10 C8 -2.8210 1.0710 -1.3620 C.ar 1 UNK -0.0404 11 H -0.5364 1.8801 -0.8570 H 1 UNK 0.0232 12 H1 0.9848 1.8965 0.0025 H 1 UNK 0.0232 13 H2 -0.5200 1.8712 0.8902 H 1 UNK 0.0232 14 H3 0.5031 -0.3488 -0.8783 H 1 UNK 0.0299 15 H4 0.2408 -0.1662 2.1223 H 1 UNK 0.0232 16 H5 1.7457 -0.1404 1.2347 H 1 UNK 0.0232 17 H6 0.7568 -1.5809 1.2359 H 1 UNK 0.0232 18 H7 -1.4186 -1.6008 0.0945 H 1 UNK 0.0316 19 H8 -1.9599 -0.1197 0.8471 H 1 UNK 0.0316 20 H9 -1.5726 -1.8615 -2.3627 H 1 UNK 0.0635 21 H10 -2.7236 -1.1698 -4.3871 H 1 UNK 0.0829 22 H11 -3.9634 2.2889 -2.6456 H 1 UNK 0.0829 23 H12 -2.8715 1.7115 -0.5544 H 1 UNK 0.0635 @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 2 1 1 9 2 4 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 3 16 1 17 3 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 @MOLECULE FDBF06032 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1250 -0.1370 -1.2660 C.ar 1 UNK -0.0470 2 C1 -2.0830 -0.9650 -2.3910 C.ar 1 UNK -0.0310 3 C2 -2.7420 -0.5610 -3.5540 C.ar 1 UNK 0.1436 4 N -3.3870 0.5870 -3.6020 N.ar 1 UNK -0.2503 5 C3 -3.4470 1.3990 -2.5660 C.ar 1 UNK 0.0395 6 C4 -2.8210 1.0710 -1.3620 C.ar 1 UNK 0.0464 7 C5 -2.7110 -1.4470 -4.7730 C.3 1 UNK 0.4342 8 F -3.3290 -0.7910 -5.8430 F 1 UNK -0.1644 9 F1 -1.3830 -1.7340 -5.1060 F 1 UNK -0.1644 10 F2 -3.3910 -2.6390 -4.5010 F 1 UNK -0.1644 11 C6 -2.8930 1.9880 -0.2050 C.2 1 UNK 0.2208 12 O -2.0440 2.8460 -0.0550 O.2 1 UNK -0.2797 13 S -4.2100 1.8390 0.9570 S.3 1 UNK -0.0864 14 C7 -3.7760 3.1770 2.0960 C.3 1 UNK -0.0105 15 H -1.6551 -0.4100 -0.3887 H 1 UNK 0.0626 16 H1 -1.5726 -1.8615 -2.3627 H 1 UNK 0.0638 17 H2 -3.9634 2.2889 -2.6456 H 1 UNK 0.0837 18 H3 -4.4983 3.2229 2.8840 H 1 UNK 0.0345 19 H4 -3.7660 4.1068 1.5667 H 1 UNK 0.0345 20 H5 -2.8071 2.9922 2.5106 H 1 UNK 0.0345 @BOND 1 8 7 1 2 9 7 1 3 7 10 1 4 7 3 1 5 4 3 ar 6 4 5 ar 7 3 2 ar 8 5 6 ar 9 2 1 ar 10 6 1 ar 11 6 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 1 15 1 16 2 16 1 17 5 17 1 18 14 18 1 19 14 19 1 20 14 20 1 @MOLECULE FDBF06033 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1250 -0.1370 -1.2660 C.ar 1 UNK -0.0471 2 C1 -2.0830 -0.9650 -2.3910 C.ar 1 UNK 0.0464 3 C2 -2.7420 -0.5610 -3.5540 C.ar 1 UNK 0.0394 4 N -3.3870 0.5870 -3.6020 N.ar 1 UNK -0.2535 5 C3 -3.4470 1.3990 -2.5660 C.ar 1 UNK 0.1063 6 C4 -2.8210 1.0710 -1.3620 C.ar 1 UNK -0.0342 7 C5 -4.2000 2.6990 -2.6830 C.3 1 UNK 0.2807 8 F -5.2480 2.5500 -3.5970 F 1 UNK -0.2022 9 F1 -4.7180 3.0510 -1.4320 F 1 UNK -0.2022 10 C6 -1.3620 -2.2550 -2.3470 C.2 1 UNK 0.2208 11 O -0.1880 -2.3060 -2.6600 O.2 1 UNK -0.2797 12 S -2.2030 -3.7180 -1.8410 S.3 1 UNK -0.0864 13 C7 -0.8580 -4.9200 -1.9850 C.3 1 UNK -0.0105 14 H -1.6551 -0.4100 -0.3887 H 1 UNK 0.0626 15 H1 -2.7236 -1.1698 -4.3871 H 1 UNK 0.0837 16 H2 -2.8715 1.7115 -0.5544 H 1 UNK 0.0637 17 H3 -3.5369 3.4666 -3.0235 H 1 UNK 0.1088 18 H4 -1.2144 -5.8893 -1.7050 H 1 UNK 0.0345 19 H5 -0.0543 -4.6350 -1.3387 H 1 UNK 0.0345 20 H6 -0.5100 -4.9464 -2.9965 H 1 UNK 0.0345 @BOND 1 4 3 ar 2 4 5 ar 3 8 7 1 4 3 2 ar 5 7 5 1 6 7 9 1 7 11 10 2 8 5 6 ar 9 2 10 1 10 2 1 ar 11 10 12 1 12 13 12 1 13 6 1 ar 14 1 14 1 15 3 15 1 16 6 16 1 17 7 17 1 18 13 18 1 19 13 19 1 20 13 20 1 @MOLECULE FDBF06034 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1250 -0.1370 -1.2660 C.ar 1 UNK -0.0470 2 C1 -2.0830 -0.9650 -2.3910 C.ar 1 UNK 0.0583 3 C2 -2.7420 -0.5610 -3.5540 C.ar 1 UNK 0.1548 4 N -3.3870 0.5870 -3.6020 N.ar 1 UNK -0.2503 5 C3 -3.4470 1.3990 -2.5660 C.ar 1 UNK 0.0282 6 C4 -2.8210 1.0710 -1.3620 C.ar 1 UNK -0.0429 7 C5 -1.3620 -2.2550 -2.3470 C.2 1 UNK 0.2214 8 O -0.1880 -2.3060 -2.6600 O.2 1 UNK -0.2797 9 S -2.2030 -3.7180 -1.8410 S.3 1 UNK -0.0864 10 C6 -0.8580 -4.9200 -1.9850 C.3 1 UNK -0.0105 11 C7 -2.7110 -1.4470 -4.7730 C.3 1 UNK 0.4349 12 F -3.3290 -0.7910 -5.8430 F 1 UNK -0.1644 13 F1 -1.3830 -1.7340 -5.1060 F 1 UNK -0.1644 14 F2 -3.3910 -2.6390 -4.5010 F 1 UNK -0.1644 15 H -1.6551 -0.4100 -0.3887 H 1 UNK 0.0626 16 H1 -3.9634 2.2889 -2.6456 H 1 UNK 0.0829 17 H2 -2.8715 1.7115 -0.5544 H 1 UNK 0.0633 18 H3 -1.2144 -5.8893 -1.7050 H 1 UNK 0.0345 19 H4 -0.0543 -4.6350 -1.3387 H 1 UNK 0.0345 20 H5 -0.5100 -4.9464 -2.9965 H 1 UNK 0.0345 @BOND 1 12 11 1 2 13 11 1 3 11 14 1 4 11 3 1 5 4 3 ar 6 4 5 ar 7 3 2 ar 8 8 7 2 9 5 6 ar 10 2 7 1 11 2 1 ar 12 7 9 1 13 10 9 1 14 6 1 ar 15 1 15 1 16 5 16 1 17 6 17 1 18 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF06035 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0389 2 C1 -2.1250 -0.1370 -1.2660 C.ar 1 UNK -0.0362 3 C2 -2.0830 -0.9650 -2.3910 C.ar 1 UNK -0.0400 4 C3 -2.7420 -0.5610 -3.5540 C.ar 1 UNK 0.0278 5 N -3.3870 0.5870 -3.6020 N.ar 1 UNK -0.2625 6 C4 -3.4470 1.3990 -2.5660 C.ar 1 UNK 0.0391 7 C5 -2.8210 1.0710 -1.3620 C.ar 1 UNK 0.0493 8 C6 -2.8930 1.9880 -0.2050 C.2 1 UNK 0.2211 9 O -2.0440 2.8460 -0.0550 O.2 1 UNK -0.2797 10 S -4.2100 1.8390 0.9570 S.3 1 UNK -0.0864 11 C7 -3.7760 3.1770 2.0960 C.3 1 UNK -0.0105 12 H -0.9612 -1.4855 -0.1172 H 1 UNK 0.0278 13 H1 -2.1522 -0.5976 0.8027 H 1 UNK 0.0278 14 H2 -0.6944 0.1993 0.2614 H 1 UNK 0.0278 15 H3 -1.5726 -1.8615 -2.3627 H 1 UNK 0.0635 16 H4 -2.7236 -1.1698 -4.3871 H 1 UNK 0.0829 17 H5 -3.9634 2.2889 -2.6456 H 1 UNK 0.0837 18 H6 -4.4983 3.2229 2.8840 H 1 UNK 0.0345 19 H7 -3.7660 4.1068 1.5667 H 1 UNK 0.0345 20 H8 -2.8071 2.9922 2.5106 H 1 UNK 0.0345 @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 2 1 1 9 8 9 2 10 8 10 1 11 10 11 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 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF06036 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0396 2 C1 -2.1250 -0.1370 -1.2660 C.ar 1 UNK -0.0471 3 C2 -2.0830 -0.9650 -2.3910 C.ar 1 UNK -0.0407 4 C3 -2.7420 -0.5610 -3.5540 C.ar 1 UNK 0.0283 5 N -3.3870 0.5870 -3.6020 N.ar 1 UNK -0.2542 6 C4 -3.4470 1.3990 -2.5660 C.ar 1 UNK 0.1065 7 C5 -2.8210 1.0710 -1.3620 C.ar 1 UNK -0.0320 8 C6 -4.2000 2.6990 -2.6830 C.3 1 UNK 0.2808 9 F -5.2480 2.5500 -3.5970 F 1 UNK -0.2022 10 F1 -4.7180 3.0510 -1.4320 F 1 UNK -0.2022 11 H -0.9612 -1.4855 -0.1172 H 1 UNK 0.0278 12 H1 -2.1522 -0.5976 0.8027 H 1 UNK 0.0278 13 H2 -0.6944 0.1993 0.2614 H 1 UNK 0.0278 14 H3 -1.5726 -1.8615 -2.3627 H 1 UNK 0.0635 15 H4 -2.7236 -1.1698 -4.3871 H 1 UNK 0.0830 16 H5 -2.8715 1.7115 -0.5544 H 1 UNK 0.0640 17 H6 -3.5369 3.4666 -3.0235 H 1 UNK 0.1088 @BOND 1 5 4 ar 2 5 6 ar 3 9 8 1 4 4 3 ar 5 8 6 1 6 8 10 1 7 6 7 ar 8 3 2 ar 9 7 2 ar 10 2 1 1 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 4 15 1 16 7 16 1 17 8 17 1 @MOLECULE FDBF06037 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0396 2 C1 -2.1250 -0.1370 -1.2660 C.ar 1 UNK -0.0470 3 C2 -2.0830 -0.9650 -2.3910 C.ar 1 UNK -0.0287 4 C3 -2.7420 -0.5610 -3.5540 C.ar 1 UNK 0.1438 5 N -3.3870 0.5870 -3.6020 N.ar 1 UNK -0.2510 6 C4 -3.4470 1.3990 -2.5660 C.ar 1 UNK 0.0284 7 C5 -2.8210 1.0710 -1.3620 C.ar 1 UNK -0.0407 8 C6 -2.7110 -1.4470 -4.7730 C.3 1 UNK 0.4342 9 F -3.3290 -0.7910 -5.8430 F 1 UNK -0.1644 10 F1 -1.3830 -1.7340 -5.1060 F 1 UNK -0.1644 11 F2 -3.3910 -2.6390 -4.5010 F 1 UNK -0.1644 12 H -0.9612 -1.4855 -0.1172 H 1 UNK 0.0278 13 H1 -2.1522 -0.5976 0.8027 H 1 UNK 0.0278 14 H2 -0.6944 0.1993 0.2614 H 1 UNK 0.0278 15 H3 -1.5726 -1.8615 -2.3627 H 1 UNK 0.0641 16 H4 -3.9634 2.2889 -2.6456 H 1 UNK 0.0830 17 H5 -2.8715 1.7115 -0.5544 H 1 UNK 0.0635 @BOND 1 9 8 1 2 10 8 1 3 8 11 1 4 8 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 @MOLECULE FDBF06038 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1250 -0.1370 -1.2660 C.ar 1 UNK -0.0471 2 C1 -2.0830 -0.9650 -2.3910 C.ar 1 UNK -0.0429 3 C2 -2.7420 -0.5610 -3.5540 C.ar 1 UNK 0.0281 4 N -3.3870 0.5870 -3.6020 N.ar 1 UNK -0.2535 5 C3 -3.4470 1.3990 -2.5660 C.ar 1 UNK 0.1176 6 C4 -2.8210 1.0710 -1.3620 C.ar 1 UNK 0.0551 7 C5 -4.2000 2.6990 -2.6830 C.3 1 UNK 0.2814 8 F -5.2480 2.5500 -3.5970 F 1 UNK -0.2022 9 F1 -4.7180 3.0510 -1.4320 F 1 UNK -0.2022 10 C6 -2.8930 1.9880 -0.2050 C.2 1 UNK 0.2213 11 O -2.0440 2.8460 -0.0550 O.2 1 UNK -0.2797 12 S -4.2100 1.8390 0.9570 S.3 1 UNK -0.0864 13 C7 -3.7760 3.1770 2.0960 C.3 1 UNK -0.0105 14 H -1.6551 -0.4100 -0.3887 H 1 UNK 0.0626 15 H1 -1.5726 -1.8615 -2.3627 H 1 UNK 0.0633 16 H2 -2.7236 -1.1698 -4.3871 H 1 UNK 0.0829 17 H3 -3.5369 3.4666 -3.0235 H 1 UNK 0.1088 18 H4 -4.4983 3.2229 2.8840 H 1 UNK 0.0345 19 H5 -3.7660 4.1068 1.5667 H 1 UNK 0.0345 20 H6 -2.8071 2.9922 2.5106 H 1 UNK 0.0345 @BOND 1 4 3 ar 2 4 5 ar 3 8 7 1 4 3 2 ar 5 7 5 1 6 7 9 1 7 5 6 ar 8 2 1 ar 9 6 1 ar 10 6 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 1 14 1 15 2 15 1 16 3 16 1 17 7 17 1 18 13 18 1 19 13 19 1 20 13 20 1 @MOLECULE FDBF06039 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3620 -2.2550 -2.3470 C.2 1 UNK 0.1762 2 O -0.1880 -2.3060 -2.6600 O.2 1 UNK -0.2889 3 S -2.2030 -3.7180 -1.8410 S.3 1 UNK -0.0949 4 C1 -0.8580 -4.9200 -1.9850 C.3 1 UNK -0.0111 5 H -1.8656 -1.3548 -2.3778 H 1 UNK 0.1153 6 H1 -1.2144 -5.8893 -1.7050 H 1 UNK 0.0345 7 H2 -0.0543 -4.6350 -1.3387 H 1 UNK 0.0345 8 H3 -0.5100 -4.9464 -2.9965 H 1 UNK 0.0345 @BOND 1 1 2 2 2 1 3 1 3 3 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 @MOLECULE FDBF06040 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.4870 -0.5800 0.1080 N.4 1 UNK 0.2203 2 C -0.9810 -0.4030 2.4980 C.3 1 UNK -0.0220 3 C1 -1.9670 -0.9280 1.4520 C.3 1 UNK -0.0301 4 C2 -3.3410 -0.2940 1.6830 C.3 1 UNK -0.0220 5 H -2.1443 -0.9300 -0.5890 H 1 UNK 0.1997 6 H1 -0.5714 -1.0023 -0.0459 H 1 UNK 0.1997 7 H2 -1.4120 0.4339 0.0257 H 1 UNK 0.1997 8 H3 -0.0205 -0.8460 2.3367 H 1 UNK 0.0284 9 H4 -1.3309 -0.6565 3.4769 H 1 UNK 0.0284 10 H5 -0.9022 0.6606 2.4117 H 1 UNK 0.0284 11 H6 -2.0456 -1.9916 1.5381 H 1 UNK 0.0844 12 H7 -3.2621 0.7696 1.5968 H 1 UNK 0.0284 13 H8 -3.6908 -0.5475 2.6619 H 1 UNK 0.0284 14 H9 -4.0306 -0.6609 0.9518 H 1 UNK 0.0284 @BOND 1 1 3 1 2 3 4 1 3 3 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 4 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF06041 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2480 -2.9320 -0.2960 O.3 1 UNK -0.3535 2 C 1.0450 -2.4770 0.1060 C.3 1 UNK 0.0414 3 P -1.3860 -1.9480 -0.8680 P.3 1 UNK 0.0723 4 S -0.9500 -1.4380 -2.6070 S.3 1 UNK -0.1255 5 H 1.6248 -3.3082 0.4494 H 1 UNK 0.0527 6 H1 0.9421 -1.7631 0.8964 H 1 UNK 0.0527 7 H2 1.5367 -2.0189 -0.7266 H 1 UNK 0.0527 8 H3 -2.6008 -2.6027 -0.8716 H 1 UNK 0.0987 9 H4 0.2472 -0.7928 -2.6035 H 1 UNK 0.1085 @BOND 1 4 3 1 2 3 1 1 3 1 2 1 4 2 5 1 5 2 6 1 6 2 7 1 7 3 8 1 8 4 9 1 @MOLECULE FDBF06042 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8040 -2.7110 -0.8720 O.3 1 UNK -0.3652 2 P -1.3860 -1.9480 -0.8680 P.3 1 UNK 0.0687 3 S -0.9500 -1.4380 -2.6070 S.3 1 UNK -0.1258 4 H -3.0309 -2.9764 0.0330 H 1 UNK 0.2153 5 H1 -1.4689 -0.8273 -0.0671 H 1 UNK 0.0985 6 H2 -0.8683 -2.5425 -3.3963 H 1 UNK 0.1085 @BOND 1 3 2 1 2 1 2 1 3 1 4 1 4 2 5 1 5 3 6 1 @MOLECULE FDBF06043 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.4870 -0.5800 0.1080 N.3 1 UNK -0.2870 2 C -0.9810 -0.4030 2.4980 C.3 1 UNK -0.0497 3 C1 -1.9670 -0.9280 1.4520 C.3 1 UNK 0.0060 4 C2 -3.3410 -0.2940 1.6830 C.3 1 UNK -0.0497 5 P -1.3860 -1.9480 -0.8680 P.3 1 UNK 0.0054 6 S -0.9500 -1.4380 -2.6070 S.3 1 UNK -0.1377 7 H -2.1339 0.0852 -0.3156 H 1 UNK 0.1274 8 H1 -0.0205 -0.8460 2.3367 H 1 UNK 0.0245 9 H2 -1.3309 -0.6565 3.4769 H 1 UNK 0.0245 10 H3 -0.9022 0.6606 2.4117 H 1 UNK 0.0245 11 H4 -2.0456 -1.9916 1.5381 H 1 UNK 0.0458 12 H5 -3.2621 0.7696 1.5968 H 1 UNK 0.0245 13 H6 -3.6908 -0.5475 2.6619 H 1 UNK 0.0245 14 H7 -4.0306 -0.6609 0.9518 H 1 UNK 0.0245 15 H8 -0.4106 -2.7922 -0.3777 H 1 UNK 0.0850 16 H9 -1.9114 -0.6061 -3.0899 H 1 UNK 0.1076 @BOND 1 6 5 1 2 5 1 1 3 1 3 1 4 3 4 1 5 3 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 6 16 1 @MOLECULE FDBF06044 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8580 -3.7720 -1.7190 C.ar 1 UNK 0.1435 2 C1 -3.5520 -3.6720 -2.9160 C.ar 1 UNK 0.0842 3 C2 -3.6010 -4.7510 -3.7790 C.ar 1 UNK -0.0215 4 C3 -2.9680 -5.9350 -3.4430 C.ar 1 UNK 0.0426 5 C4 -2.2800 -6.0380 -2.2470 C.ar 1 UNK -0.0398 6 C5 -2.2240 -4.9600 -1.3850 C.ar 1 UNK -0.0168 7 Cl -3.0360 -7.2910 -4.5240 Cl 1 UNK -0.0835 8 Cl1 -4.3470 -2.1870 -3.3370 Cl 1 UNK -0.0797 9 O -2.8040 -2.7110 -0.8720 O.3 1 UNK -0.4637 10 P -1.3860 -1.9480 -0.8680 P.3 1 UNK 0.1320 11 S -0.9500 -1.4380 -2.6070 S.3 1 UNK -0.1131 12 H -4.1095 -4.6736 -4.6737 H 1 UNK 0.0648 13 H1 -1.8080 -6.9215 -1.9985 H 1 UNK 0.0633 14 H2 -1.7108 -5.0383 -0.4931 H 1 UNK 0.0655 15 H3 -1.4689 -0.8273 -0.0671 H 1 UNK 0.1128 16 H4 -0.8683 -2.5425 -3.3963 H 1 UNK 0.1094 @BOND 1 7 4 1 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 8 2 1 6 2 1 ar 7 11 10 1 8 5 6 ar 9 1 6 ar 10 1 9 1 11 9 10 1 12 3 12 1 13 5 13 1 14 6 14 1 15 10 15 1 16 11 16 1 @MOLECULE FDBF06045 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9810 -0.4030 2.4980 C.3 1 UNK -0.0655 2 C1 -1.9670 -0.9280 1.4520 C.3 1 UNK -0.0588 3 C2 -3.3410 -0.2940 1.6830 C.3 1 UNK -0.0655 4 H -0.0205 -0.8460 2.3367 H 1 UNK 0.0230 5 H1 -1.3309 -0.6565 3.4769 H 1 UNK 0.0230 6 H2 -0.9022 0.6606 2.4117 H 1 UNK 0.0230 7 H3 -2.0458 -1.9916 1.5382 H 1 UNK 0.0260 8 H4 -1.6172 -0.6747 0.4730 H 1 UNK 0.0260 9 H5 -3.6907 -0.5474 2.6620 H 1 UNK 0.0230 10 H6 -4.0306 -0.6610 0.9518 H 1 UNK 0.0230 11 H7 -3.2621 0.7696 1.5967 H 1 UNK 0.0230 @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 FDBF06046 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1634 2 O -5.8670 -5.1420 0.1600 O.3 1 UNK -0.3494 3 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3494 4 C -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0053 5 H -5.5998 -5.5169 -0.6938 H 1 UNK 0.2170 6 H1 -5.9537 -5.1156 2.8779 H 1 UNK 0.2170 7 H2 -3.0117 -4.7477 -0.4659 H 1 UNK 0.0321 8 H3 -2.4946 -4.4124 1.1691 H 1 UNK 0.0321 9 H4 -3.5671 -3.3043 0.3474 H 1 UNK 0.0321 @BOND 1 2 1 1 2 4 1 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 FDBF06047 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1664 2 O -5.8670 -5.1420 0.1600 O.3 1 UNK -0.3493 3 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3493 4 C -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0142 5 C1 -3.7200 -2.8970 0.1520 C.3 1 UNK -0.0572 6 H -5.5998 -5.5169 -0.6938 H 1 UNK 0.2170 7 H1 -5.9537 -5.1156 2.8779 H 1 UNK 0.2170 8 H2 -2.5307 -4.3243 1.2134 H 1 UNK 0.0354 9 H3 -2.9472 -4.8109 -0.4121 H 1 UNK 0.0354 10 H4 -4.0788 -2.4203 1.0402 H 1 UNK 0.0234 11 H5 -4.4952 -2.9068 -0.5855 H 1 UNK 0.0234 12 H6 -2.8755 -2.3590 -0.2253 H 1 UNK 0.0234 @BOND 1 5 4 1 2 2 1 1 3 4 1 1 4 1 3 1 5 2 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF06048 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3000 -7.0050 1.3380 C.3 1 UNK 0.0123 2 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1964 3 O -5.8670 -5.1420 0.1600 O.2 1 UNK -0.2916 4 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3439 5 C1 -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0123 6 H -4.0055 -7.4185 0.3961 H 1 UNK 0.0328 7 H1 -5.1447 -7.5427 1.7152 H 1 UNK 0.0328 8 H2 -3.4887 -7.0834 2.0312 H 1 UNK 0.0328 9 H3 -5.4247 -3.6946 2.4196 H 1 UNK 0.2176 10 H4 -3.0117 -4.7477 -0.4659 H 1 UNK 0.0328 11 H5 -2.4946 -4.4124 1.1691 H 1 UNK 0.0328 12 H6 -3.5671 -3.3043 0.3474 H 1 UNK 0.0328 @BOND 1 3 2 2 2 5 2 1 3 2 1 1 4 2 4 1 5 1 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 @MOLECULE FDBF06049 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7200 -3.3090 2.6750 C.3 1 UNK 0.0515 2 C1 -5.9510 -3.0060 4.1570 C.3 1 UNK -0.0412 3 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1660 4 O -5.8670 -5.1420 0.1600 O.3 1 UNK -0.3493 5 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3335 6 C2 -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0054 7 H -6.6489 -3.2417 2.1481 H 1 UNK 0.0561 8 H1 -5.0280 -2.6007 2.2697 H 1 UNK 0.0561 9 H2 -6.6430 -3.7144 4.5622 H 1 UNK 0.0252 10 H3 -6.3494 -2.0184 4.2613 H 1 UNK 0.0252 11 H4 -5.0221 -3.0733 4.6838 H 1 UNK 0.0252 12 H5 -5.5998 -5.5169 -0.6938 H 1 UNK 0.2170 13 H6 -3.0117 -4.7477 -0.4659 H 1 UNK 0.0321 14 H7 -2.4946 -4.4124 1.1691 H 1 UNK 0.0321 15 H8 -3.5671 -3.3043 0.3474 H 1 UNK 0.0321 @BOND 1 4 3 1 2 6 3 1 3 3 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 11 4 12 1 12 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF06050 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7200 -3.3090 2.6750 C.3 1 UNK 0.0515 2 C1 -5.9510 -3.0060 4.1570 C.3 1 UNK -0.0412 3 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1660 4 O -5.8670 -5.1420 0.1600 O.3 1 UNK -0.3493 5 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3335 6 C2 -4.3000 -7.0050 1.3380 C.3 1 UNK 0.0054 7 H -6.6489 -3.2417 2.1481 H 1 UNK 0.0561 8 H1 -5.0280 -2.6007 2.2697 H 1 UNK 0.0561 9 H2 -6.6430 -3.7144 4.5622 H 1 UNK 0.0252 10 H3 -6.3494 -2.0184 4.2613 H 1 UNK 0.0252 11 H4 -5.0221 -3.0733 4.6838 H 1 UNK 0.0252 12 H5 -5.5998 -5.5169 -0.6938 H 1 UNK 0.2170 13 H6 -4.0055 -7.4185 0.3961 H 1 UNK 0.0321 14 H7 -5.1447 -7.5427 1.7152 H 1 UNK 0.0321 15 H8 -3.4887 -7.0834 2.0312 H 1 UNK 0.0321 @BOND 1 4 3 1 2 3 6 1 3 3 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 11 4 12 1 12 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF06051 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7200 -2.8970 0.1520 C.3 1 UNK -0.0653 2 C1 -2.9490 -1.9290 1.0520 C.3 1 UNK -0.0559 3 C2 -3.4520 -0.5040 0.8170 C.3 1 UNK -0.0536 4 C3 -3.1840 1.8900 1.4820 C.3 1 UNK -0.0653 5 C4 -2.6810 0.4640 1.7170 C.3 1 UNK -0.0559 6 H -3.3681 -3.8940 0.3164 H 1 UNK 0.0230 7 H1 -3.5676 -2.6294 -0.8727 H 1 UNK 0.0230 8 H2 -4.7635 -2.8445 0.3830 H 1 UNK 0.0230 9 H3 -1.9055 -1.9815 0.8210 H 1 UNK 0.0263 10 H4 -3.1014 -2.1966 2.0767 H 1 UNK 0.0263 11 H5 -4.4955 -0.4515 1.0480 H 1 UNK 0.0265 12 H6 -3.2996 -0.2364 -0.2077 H 1 UNK 0.0265 13 H7 -2.6447 2.5667 2.1114 H 1 UNK 0.0230 14 H8 -4.2274 1.9427 1.7130 H 1 UNK 0.0230 15 H9 -3.0315 2.1577 0.4573 H 1 UNK 0.0230 16 H10 -1.6375 0.4113 1.4861 H 1 UNK 0.0263 17 H11 -2.8336 0.1964 2.7417 H 1 UNK 0.0263 @BOND 1 1 2 1 2 3 2 1 3 3 5 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 4 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF06052 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3060 -4.3340 0.4760 C.3 1 UNK -0.0627 2 C1 -3.4020 -2.5930 -1.3130 C.3 1 UNK -0.0536 3 C2 -4.2830 -3.4590 -2.2160 C.3 1 UNK -0.0650 4 C3 -3.7200 -2.8970 0.1520 C.3 1 UNK -0.0470 5 C4 -2.9490 -1.9290 1.0520 C.3 1 UNK -0.0627 6 H -3.8451 -5.0110 -0.1533 H 1 UNK 0.0232 7 H1 -3.5277 -4.5465 1.5010 H 1 UNK 0.0232 8 H2 -2.2558 -4.4493 0.3069 H 1 UNK 0.0232 9 H3 -3.5937 -1.5594 -1.5126 H 1 UNK 0.0265 10 H4 -2.3719 -2.8083 -1.5067 H 1 UNK 0.0265 11 H5 -5.3130 -3.2435 -2.0221 H 1 UNK 0.0230 12 H6 -4.0911 -4.4926 -2.0164 H 1 UNK 0.0230 13 H7 -4.0609 -3.2465 -3.2409 H 1 UNK 0.0230 14 H8 -4.7703 -2.7818 0.3208 H 1 UNK 0.0295 15 H9 -1.8988 -2.0445 0.8830 H 1 UNK 0.0232 16 H10 -3.1708 -2.1415 2.0770 H 1 UNK 0.0232 17 H11 -3.2383 -0.9241 0.8254 H 1 UNK 0.0232 @BOND 1 3 2 1 2 2 4 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 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 FDBF06053 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1667 2 O -5.8670 -5.1420 0.1600 O.3 1 UNK -0.3492 3 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3492 4 C -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0168 5 C1 -3.7200 -2.8970 0.1520 C.3 1 UNK -0.0479 6 C2 -2.9490 -1.9290 1.0520 C.3 1 UNK -0.0648 7 H -5.5998 -5.5169 -0.6938 H 1 UNK 0.2170 8 H1 -5.9537 -5.1156 2.8779 H 1 UNK 0.2170 9 H2 -2.5307 -4.3243 1.2134 H 1 UNK 0.0357 10 H3 -2.9472 -4.8109 -0.4121 H 1 UNK 0.0357 11 H4 -4.7702 -2.7816 0.3211 H 1 UNK 0.0267 12 H5 -3.4984 -2.6844 -0.8730 H 1 UNK 0.0267 13 H6 -3.1706 -2.1416 2.0770 H 1 UNK 0.0230 14 H7 -3.2385 -0.9241 0.8256 H 1 UNK 0.0230 15 H8 -1.8988 -2.0444 0.8828 H 1 UNK 0.0230 @BOND 1 5 4 1 2 5 6 1 3 2 1 1 4 4 1 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 FDBF06054 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1667 2 O -5.8670 -5.1420 0.1600 O.3 1 UNK -0.3492 3 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3492 4 C -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0170 5 C1 -3.4020 -2.5930 -1.3130 C.3 1 UNK -0.0555 6 C2 -4.2830 -3.4590 -2.2160 C.3 1 UNK -0.0653 7 C3 -3.7200 -2.8970 0.1520 C.3 1 UNK -0.0453 8 H -5.5998 -5.5169 -0.6938 H 1 UNK 0.2170 9 H1 -5.9537 -5.1156 2.8779 H 1 UNK 0.2170 10 H2 -2.5307 -4.3243 1.2134 H 1 UNK 0.0357 11 H3 -2.9472 -4.8109 -0.4121 H 1 UNK 0.0357 12 H4 -3.5937 -1.5594 -1.5126 H 1 UNK 0.0263 13 H5 -2.3719 -2.8083 -1.5067 H 1 UNK 0.0263 14 H6 -5.3130 -3.2435 -2.0221 H 1 UNK 0.0230 15 H7 -4.0911 -4.4926 -2.0164 H 1 UNK 0.0230 16 H8 -4.0609 -3.2465 -3.2409 H 1 UNK 0.0230 17 H9 -4.7704 -2.7818 0.3203 H 1 UNK 0.0270 18 H10 -3.1816 -2.2200 0.7818 H 1 UNK 0.0270 @BOND 1 6 5 1 2 5 7 1 3 7 4 1 4 2 1 1 5 4 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 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF06055 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3000 -7.0050 1.3380 C.3 1 UNK 0.0126 2 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1991 3 O -5.8670 -5.1420 0.1600 O.2 1 UNK -0.2913 4 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3437 5 C1 -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0212 6 C2 -3.7200 -2.8970 0.1520 C.3 1 UNK -0.0565 7 H -4.0055 -7.4185 0.3961 H 1 UNK 0.0328 8 H1 -5.1447 -7.5427 1.7152 H 1 UNK 0.0328 9 H2 -3.4887 -7.0834 2.0312 H 1 UNK 0.0328 10 H3 -5.4247 -3.6946 2.4196 H 1 UNK 0.2176 11 H4 -2.5307 -4.3243 1.2134 H 1 UNK 0.0361 12 H5 -2.9472 -4.8109 -0.4121 H 1 UNK 0.0361 13 H6 -4.0788 -2.4203 1.0402 H 1 UNK 0.0235 14 H7 -4.4952 -2.9068 -0.5855 H 1 UNK 0.0235 15 H8 -2.8755 -2.3590 -0.2253 H 1 UNK 0.0235 @BOND 1 6 5 1 2 3 2 2 3 5 2 1 4 2 1 1 5 2 4 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 14 6 15 1 @MOLECULE FDBF06056 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7200 -3.3090 2.6750 C.3 1 UNK 0.0515 2 C1 -5.9510 -3.0060 4.1570 C.3 1 UNK -0.0412 3 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1691 4 O -5.8670 -5.1420 0.1600 O.3 1 UNK -0.3491 5 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3334 6 C2 -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0144 7 C3 -3.7200 -2.8970 0.1520 C.3 1 UNK -0.0572 8 H -6.6489 -3.2417 2.1481 H 1 UNK 0.0561 9 H1 -5.0280 -2.6007 2.2697 H 1 UNK 0.0561 10 H2 -6.6430 -3.7144 4.5622 H 1 UNK 0.0252 11 H3 -6.3494 -2.0184 4.2613 H 1 UNK 0.0252 12 H4 -5.0221 -3.0733 4.6838 H 1 UNK 0.0252 13 H5 -5.5998 -5.5169 -0.6938 H 1 UNK 0.2170 14 H6 -2.5307 -4.3243 1.2134 H 1 UNK 0.0354 15 H7 -2.9472 -4.8109 -0.4121 H 1 UNK 0.0354 16 H8 -4.0788 -2.4203 1.0402 H 1 UNK 0.0234 17 H9 -4.4952 -2.9068 -0.5855 H 1 UNK 0.0234 18 H10 -2.8755 -2.3590 -0.2253 H 1 UNK 0.0234 @BOND 1 7 6 1 2 4 3 1 3 6 3 1 4 3 5 1 5 5 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 4 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF06057 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7200 -3.3090 2.6750 C.3 1 UNK 0.0521 2 C1 -5.9510 -3.0060 4.1570 C.3 1 UNK -0.0411 3 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1988 4 O -5.8670 -5.1420 0.1600 O.2 1 UNK -0.2914 5 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3281 6 C2 -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0125 7 C3 -4.3000 -7.0050 1.3380 C.3 1 UNK 0.0125 8 H -6.6489 -3.2417 2.1481 H 1 UNK 0.0561 9 H1 -5.0280 -2.6007 2.2697 H 1 UNK 0.0561 10 H2 -6.6430 -3.7144 4.5622 H 1 UNK 0.0252 11 H3 -6.3494 -2.0184 4.2613 H 1 UNK 0.0252 12 H4 -5.0221 -3.0733 4.6838 H 1 UNK 0.0252 13 H5 -3.0117 -4.7477 -0.4659 H 1 UNK 0.0328 14 H6 -2.4946 -4.4124 1.1691 H 1 UNK 0.0328 15 H7 -3.5671 -3.3043 0.3474 H 1 UNK 0.0328 16 H8 -4.0055 -7.4185 0.3961 H 1 UNK 0.0328 17 H9 -5.1447 -7.5427 1.7152 H 1 UNK 0.0328 18 H10 -3.4887 -7.0834 2.0312 H 1 UNK 0.0328 @BOND 1 4 3 2 2 6 3 1 3 3 7 1 4 3 5 1 5 5 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 6 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF06058 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7200 -3.3090 2.6750 C.3 1 UNK 0.0515 2 C1 -5.9510 -3.0060 4.1570 C.3 1 UNK -0.0412 3 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1691 4 O -5.8670 -5.1420 0.1600 O.3 1 UNK -0.3491 5 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3334 6 C2 -4.3000 -7.0050 1.3380 C.3 1 UNK 0.0144 7 C3 -5.5400 -7.7970 1.7580 C.3 1 UNK -0.0572 8 H -6.6489 -3.2417 2.1481 H 1 UNK 0.0561 9 H1 -5.0280 -2.6007 2.2697 H 1 UNK 0.0561 10 H2 -6.6430 -3.7144 4.5622 H 1 UNK 0.0252 11 H3 -6.3494 -2.0184 4.2613 H 1 UNK 0.0252 12 H4 -5.0221 -3.0733 4.6838 H 1 UNK 0.0252 13 H5 -5.5998 -5.5169 -0.6938 H 1 UNK 0.2170 14 H6 -3.5487 -7.0907 2.0951 H 1 UNK 0.0354 15 H7 -3.9231 -7.3952 0.4157 H 1 UNK 0.0354 16 H8 -5.9169 -7.4068 2.6803 H 1 UNK 0.0234 17 H9 -5.2789 -8.8267 1.8865 H 1 UNK 0.0234 18 H10 -6.2913 -7.7113 1.0009 H 1 UNK 0.0234 @BOND 1 4 3 1 2 3 6 1 3 3 5 1 4 6 7 1 5 5 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 4 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF06059 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3060 -4.3340 0.4760 C.3 1 UNK -0.0653 2 C1 -3.7200 -2.8970 0.1520 C.3 1 UNK -0.0559 3 C2 -2.9490 -1.9290 1.0520 C.3 1 UNK -0.0533 4 C3 -3.4520 -0.5040 0.8170 C.3 1 UNK -0.0533 5 C4 -3.1840 1.8900 1.4820 C.3 1 UNK -0.0653 6 C5 -2.6810 0.4640 1.7170 C.3 1 UNK -0.0559 7 H -3.8451 -5.0110 -0.1533 H 1 UNK 0.0230 8 H1 -3.5277 -4.5465 1.5010 H 1 UNK 0.0230 9 H2 -2.2558 -4.4493 0.3069 H 1 UNK 0.0230 10 H3 -4.7702 -2.7816 0.3211 H 1 UNK 0.0263 11 H4 -3.4984 -2.6844 -0.8730 H 1 UNK 0.0263 12 H5 -1.9055 -1.9815 0.8210 H 1 UNK 0.0265 13 H6 -3.1014 -2.1966 2.0767 H 1 UNK 0.0265 14 H7 -4.4955 -0.4515 1.0480 H 1 UNK 0.0265 15 H8 -3.2996 -0.2364 -0.2077 H 1 UNK 0.0265 16 H9 -2.6447 2.5667 2.1114 H 1 UNK 0.0230 17 H10 -4.2274 1.9427 1.7130 H 1 UNK 0.0230 18 H11 -3.0315 2.1577 0.4573 H 1 UNK 0.0230 19 H12 -1.6375 0.4113 1.4861 H 1 UNK 0.0263 20 H13 -2.8336 0.1964 2.7417 H 1 UNK 0.0263 @BOND 1 2 1 1 2 2 3 1 3 4 3 1 4 4 6 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 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 FDBF06060 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3060 -4.3340 0.4760 C.3 1 UNK -0.0624 2 C1 -3.4020 -2.5930 -1.3130 C.3 1 UNK -0.0533 3 C2 -4.2830 -3.4590 -2.2160 C.3 1 UNK -0.0650 4 C3 -3.7200 -2.8970 0.1520 C.3 1 UNK -0.0444 5 C4 -2.9490 -1.9290 1.0520 C.3 1 UNK -0.0533 6 C5 -3.4520 -0.5040 0.8170 C.3 1 UNK -0.0650 7 H -3.8451 -5.0110 -0.1533 H 1 UNK 0.0232 8 H1 -3.5277 -4.5465 1.5010 H 1 UNK 0.0232 9 H2 -2.2558 -4.4493 0.3069 H 1 UNK 0.0232 10 H3 -3.5937 -1.5594 -1.5126 H 1 UNK 0.0265 11 H4 -2.3719 -2.8083 -1.5067 H 1 UNK 0.0265 12 H5 -5.3130 -3.2435 -2.0221 H 1 UNK 0.0230 13 H6 -4.0911 -4.4926 -2.0164 H 1 UNK 0.0230 14 H7 -4.0609 -3.2465 -3.2409 H 1 UNK 0.0230 15 H8 -4.7703 -2.7818 0.3208 H 1 UNK 0.0298 16 H9 -1.9055 -1.9815 0.8210 H 1 UNK 0.0265 17 H10 -3.1014 -2.1966 2.0767 H 1 UNK 0.0265 18 H11 -3.2996 -0.2364 -0.2077 H 1 UNK 0.0230 19 H12 -2.9129 0.1729 1.4463 H 1 UNK 0.0230 20 H13 -4.4955 -0.4514 1.0480 H 1 UNK 0.0230 @BOND 1 3 2 1 2 2 4 1 3 4 1 1 4 4 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 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 @MOLECULE FDBF06061 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1669 2 O -5.8670 -5.1420 0.1600 O.3 1 UNK -0.3492 3 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3492 4 C -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0196 5 C1 -3.4020 -2.5930 -1.3130 C.3 1 UNK -0.0529 6 C2 -4.2830 -3.4590 -2.2160 C.3 1 UNK -0.0650 7 C3 -3.7200 -2.8970 0.1520 C.3 1 UNK -0.0361 8 C4 -2.9490 -1.9290 1.0520 C.3 1 UNK -0.0620 9 H -5.5998 -5.5169 -0.6938 H 1 UNK 0.2170 10 H1 -5.9537 -5.1156 2.8779 H 1 UNK 0.2170 11 H2 -2.5307 -4.3243 1.2134 H 1 UNK 0.0359 12 H3 -2.9472 -4.8109 -0.4121 H 1 UNK 0.0359 13 H4 -3.5937 -1.5594 -1.5126 H 1 UNK 0.0265 14 H5 -2.3719 -2.8083 -1.5067 H 1 UNK 0.0265 15 H6 -5.3130 -3.2435 -2.0221 H 1 UNK 0.0230 16 H7 -4.0911 -4.4926 -2.0164 H 1 UNK 0.0230 17 H8 -4.0609 -3.2465 -3.2409 H 1 UNK 0.0230 18 H9 -4.7703 -2.7818 0.3208 H 1 UNK 0.0303 19 H10 -1.8988 -2.0445 0.8830 H 1 UNK 0.0233 20 H11 -3.1708 -2.1415 2.0770 H 1 UNK 0.0233 21 H12 -3.2383 -0.9241 0.8254 H 1 UNK 0.0233 @BOND 1 6 5 1 2 5 7 1 3 7 4 1 4 7 8 1 5 2 1 1 6 4 1 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 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 @MOLECULE FDBF06062 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3000 -7.0050 1.3380 C.3 1 UNK 0.0126 2 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1993 3 O -5.8670 -5.1420 0.1600 O.2 1 UNK -0.2913 4 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3437 5 C1 -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0238 6 C2 -3.7200 -2.8970 0.1520 C.3 1 UNK -0.0472 7 C3 -2.9490 -1.9290 1.0520 C.3 1 UNK -0.0648 8 H -4.0055 -7.4185 0.3961 H 1 UNK 0.0328 9 H1 -5.1447 -7.5427 1.7152 H 1 UNK 0.0328 10 H2 -3.4887 -7.0834 2.0312 H 1 UNK 0.0328 11 H3 -5.4247 -3.6946 2.4196 H 1 UNK 0.2176 12 H4 -2.5307 -4.3243 1.2134 H 1 UNK 0.0364 13 H5 -2.9472 -4.8109 -0.4121 H 1 UNK 0.0364 14 H6 -4.7702 -2.7816 0.3211 H 1 UNK 0.0268 15 H7 -3.4984 -2.6844 -0.8730 H 1 UNK 0.0268 16 H8 -3.1706 -2.1416 2.0770 H 1 UNK 0.0230 17 H9 -3.2385 -0.9241 0.8256 H 1 UNK 0.0230 18 H10 -1.8988 -2.0444 0.8828 H 1 UNK 0.0230 @BOND 1 6 5 1 2 6 7 1 3 3 2 2 4 5 2 1 5 2 1 1 6 2 4 1 7 1 8 1 8 1 9 1 9 1 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 FDBF06063 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3000 -7.0050 1.3380 C.3 1 UNK 0.0126 2 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1993 3 O -5.8670 -5.1420 0.1600 O.2 1 UNK -0.2913 4 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3437 5 C1 -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0241 6 C2 -3.4020 -2.5930 -1.3130 C.3 1 UNK -0.0554 7 C3 -4.2830 -3.4590 -2.2160 C.3 1 UNK -0.0653 8 C4 -3.7200 -2.8970 0.1520 C.3 1 UNK -0.0446 9 H -4.0055 -7.4185 0.3961 H 1 UNK 0.0328 10 H1 -5.1447 -7.5427 1.7152 H 1 UNK 0.0328 11 H2 -3.4887 -7.0834 2.0312 H 1 UNK 0.0328 12 H3 -5.4247 -3.6946 2.4196 H 1 UNK 0.2176 13 H4 -2.5307 -4.3243 1.2134 H 1 UNK 0.0364 14 H5 -2.9472 -4.8109 -0.4121 H 1 UNK 0.0364 15 H6 -3.5937 -1.5594 -1.5126 H 1 UNK 0.0263 16 H7 -2.3719 -2.8083 -1.5067 H 1 UNK 0.0263 17 H8 -5.3130 -3.2435 -2.0221 H 1 UNK 0.0230 18 H9 -4.0911 -4.4926 -2.0164 H 1 UNK 0.0230 19 H10 -4.0609 -3.2465 -3.2409 H 1 UNK 0.0230 20 H11 -4.7704 -2.7818 0.3203 H 1 UNK 0.0270 21 H12 -3.1816 -2.2200 0.7818 H 1 UNK 0.0270 @BOND 1 7 6 1 2 6 8 1 3 8 5 1 4 3 2 2 5 5 2 1 6 2 1 1 7 2 4 1 8 1 9 1 9 1 10 1 10 1 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 FDBF06064 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.5400 -7.7970 1.7580 C.3 1 UNK -0.0565 2 C1 -4.3000 -7.0050 1.3380 C.3 1 UNK 0.0215 3 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.2018 4 O -5.8670 -5.1420 0.1600 O.2 1 UNK -0.2910 5 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3436 6 C2 -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0215 7 C3 -3.7200 -2.8970 0.1520 C.3 1 UNK -0.0565 8 H -5.2789 -8.8267 1.8865 H 1 UNK 0.0235 9 H1 -6.2913 -7.7113 1.0009 H 1 UNK 0.0235 10 H2 -5.9169 -7.4068 2.6803 H 1 UNK 0.0235 11 H3 -3.5487 -7.0907 2.0951 H 1 UNK 0.0361 12 H4 -3.9231 -7.3952 0.4157 H 1 UNK 0.0361 13 H5 -5.4247 -3.6946 2.4196 H 1 UNK 0.2176 14 H6 -2.5307 -4.3243 1.2134 H 1 UNK 0.0361 15 H7 -2.9472 -4.8109 -0.4121 H 1 UNK 0.0361 16 H8 -4.0788 -2.4203 1.0402 H 1 UNK 0.0235 17 H9 -4.4952 -2.9068 -0.5855 H 1 UNK 0.0235 18 H10 -2.8755 -2.3590 -0.2253 H 1 UNK 0.0235 @BOND 1 7 6 1 2 4 3 2 3 6 3 1 4 3 2 1 5 3 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 5 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF06065 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7200 -3.3090 2.6750 C.3 1 UNK 0.0521 2 C1 -5.9510 -3.0060 4.1570 C.3 1 UNK -0.0411 3 C2 -4.3000 -7.0050 1.3380 C.3 1 UNK 0.0127 4 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.2015 5 O -5.8670 -5.1420 0.1600 O.2 1 UNK -0.2911 6 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3279 7 C3 -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0214 8 C4 -3.7200 -2.8970 0.1520 C.3 1 UNK -0.0565 9 H -6.6489 -3.2417 2.1481 H 1 UNK 0.0561 10 H1 -5.0280 -2.6007 2.2697 H 1 UNK 0.0561 11 H2 -6.6430 -3.7144 4.5622 H 1 UNK 0.0252 12 H3 -6.3494 -2.0184 4.2613 H 1 UNK 0.0252 13 H4 -5.0221 -3.0733 4.6838 H 1 UNK 0.0252 14 H5 -4.0055 -7.4185 0.3961 H 1 UNK 0.0328 15 H6 -5.1447 -7.5427 1.7152 H 1 UNK 0.0328 16 H7 -3.4887 -7.0834 2.0312 H 1 UNK 0.0328 17 H8 -2.5307 -4.3243 1.2134 H 1 UNK 0.0361 18 H9 -2.9472 -4.8109 -0.4121 H 1 UNK 0.0361 19 H10 -4.0788 -2.4203 1.0402 H 1 UNK 0.0235 20 H11 -4.4952 -2.9068 -0.5855 H 1 UNK 0.0235 21 H12 -2.8755 -2.3590 -0.2253 H 1 UNK 0.0235 @BOND 1 8 7 1 2 5 4 2 3 7 4 1 4 4 3 1 5 4 6 1 6 6 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 3 16 1 16 7 17 1 17 7 18 1 18 8 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF06066 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7200 -3.3090 2.6750 C.3 1 UNK 0.0521 2 C1 -5.9510 -3.0060 4.1570 C.3 1 UNK -0.0411 3 C2 -5.5400 -7.7970 1.7580 C.3 1 UNK -0.0565 4 C3 -4.3000 -7.0050 1.3380 C.3 1 UNK 0.0214 5 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.2015 6 O -5.8670 -5.1420 0.1600 O.2 1 UNK -0.2911 7 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3279 8 C4 -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0127 9 H -6.6489 -3.2417 2.1481 H 1 UNK 0.0561 10 H1 -5.0280 -2.6007 2.2697 H 1 UNK 0.0561 11 H2 -6.6430 -3.7144 4.5622 H 1 UNK 0.0252 12 H3 -6.3494 -2.0184 4.2613 H 1 UNK 0.0252 13 H4 -5.0221 -3.0733 4.6838 H 1 UNK 0.0252 14 H5 -5.2789 -8.8267 1.8865 H 1 UNK 0.0235 15 H6 -6.2913 -7.7113 1.0009 H 1 UNK 0.0235 16 H7 -5.9169 -7.4068 2.6803 H 1 UNK 0.0235 17 H8 -3.5487 -7.0907 2.0951 H 1 UNK 0.0361 18 H9 -3.9231 -7.3952 0.4157 H 1 UNK 0.0361 19 H10 -3.0117 -4.7477 -0.4659 H 1 UNK 0.0328 20 H11 -2.4946 -4.4124 1.1691 H 1 UNK 0.0328 21 H12 -3.5671 -3.3043 0.3474 H 1 UNK 0.0328 @BOND 1 6 5 2 2 8 5 1 3 5 4 1 4 5 7 1 5 4 3 1 6 7 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 3 16 1 16 4 17 1 17 4 18 1 18 8 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF06067 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.1130 -9.1630 2.2990 C.3 1 UNK -0.0620 2 C1 -6.4550 -7.9910 0.5470 C.3 1 UNK -0.0529 3 C2 -7.7610 -8.6490 0.9960 C.3 1 UNK -0.0650 4 C3 -5.5400 -7.7970 1.7580 C.3 1 UNK -0.0361 5 C4 -4.3000 -7.0050 1.3380 C.3 1 UNK 0.0196 6 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1669 7 O -5.8670 -5.1420 0.1600 O.3 1 UNK -0.3492 8 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3492 9 H -5.9799 -9.7171 2.5928 H 1 UNK 0.0233 10 H1 -4.4728 -9.0271 3.1455 H 1 UNK 0.0233 11 H2 -4.5877 -9.7001 1.5371 H 1 UNK 0.0233 12 H3 -6.6681 -7.0402 0.1048 H 1 UNK 0.0265 13 H4 -5.9684 -8.6170 -0.1715 H 1 UNK 0.0265 14 H5 -8.2473 -8.0227 1.7145 H 1 UNK 0.0230 15 H6 -7.5478 -9.5998 1.4380 H 1 UNK 0.0230 16 H7 -8.4014 -8.7847 0.1496 H 1 UNK 0.0230 17 H8 -6.0657 -7.2601 2.5198 H 1 UNK 0.0303 18 H9 -3.5487 -7.0907 2.0951 H 1 UNK 0.0359 19 H10 -3.9231 -7.3952 0.4157 H 1 UNK 0.0359 20 H11 -5.5998 -5.5169 -0.6938 H 1 UNK 0.2170 21 H12 -5.4247 -3.6946 2.4196 H 1 UNK 0.2170 @BOND 1 7 6 1 2 2 3 1 3 2 4 1 4 6 5 1 5 6 8 1 6 5 4 1 7 4 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 3 15 1 15 3 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 7 20 1 20 8 21 1 @MOLECULE FDBF06068 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.1130 -9.1630 2.2990 C.3 1 UNK -0.0648 2 C1 -5.5400 -7.7970 1.7580 C.3 1 UNK -0.0472 3 C2 -4.3000 -7.0050 1.3380 C.3 1 UNK 0.0241 4 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.2020 5 O -5.8670 -5.1420 0.1600 O.2 1 UNK -0.2910 6 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3436 7 C3 -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0215 8 C4 -3.7200 -2.8970 0.1520 C.3 1 UNK -0.0565 9 H -5.9799 -9.7171 2.5928 H 1 UNK 0.0230 10 H1 -4.4728 -9.0271 3.1455 H 1 UNK 0.0230 11 H2 -4.5877 -9.7001 1.5371 H 1 UNK 0.0230 12 H3 -6.1802 -7.9328 0.9115 H 1 UNK 0.0268 13 H4 -6.0654 -7.2598 2.5198 H 1 UNK 0.0268 14 H5 -3.5487 -7.0907 2.0951 H 1 UNK 0.0364 15 H6 -3.9231 -7.3952 0.4157 H 1 UNK 0.0364 16 H7 -5.4247 -3.6946 2.4196 H 1 UNK 0.2176 17 H8 -2.5307 -4.3243 1.2134 H 1 UNK 0.0361 18 H9 -2.9472 -4.8109 -0.4121 H 1 UNK 0.0361 19 H10 -4.0788 -2.4203 1.0402 H 1 UNK 0.0235 20 H11 -4.4952 -2.9068 -0.5855 H 1 UNK 0.0235 21 H12 -2.8755 -2.3590 -0.2253 H 1 UNK 0.0235 @BOND 1 8 7 1 2 5 4 2 3 7 4 1 4 4 3 1 5 4 6 1 6 3 2 1 7 2 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 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 FDBF06069 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.1130 -9.1630 2.2990 C.3 1 UNK -0.0619 2 C1 -6.4550 -7.9910 0.5470 C.3 1 UNK -0.0528 3 C2 -7.7610 -8.6490 0.9960 C.3 1 UNK -0.0650 4 C3 -5.5400 -7.7970 1.7580 C.3 1 UNK -0.0354 5 C4 -4.3000 -7.0050 1.3380 C.3 1 UNK 0.0266 6 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1996 7 O -5.8670 -5.1420 0.1600 O.2 1 UNK -0.2913 8 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3437 9 C5 -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0126 10 H -5.9799 -9.7171 2.5928 H 1 UNK 0.0233 11 H1 -4.4728 -9.0271 3.1455 H 1 UNK 0.0233 12 H2 -4.5877 -9.7001 1.5371 H 1 UNK 0.0233 13 H3 -6.6681 -7.0402 0.1048 H 1 UNK 0.0265 14 H4 -5.9684 -8.6170 -0.1715 H 1 UNK 0.0265 15 H5 -8.2473 -8.0227 1.7145 H 1 UNK 0.0230 16 H6 -7.5478 -9.5998 1.4380 H 1 UNK 0.0230 17 H7 -8.4014 -8.7847 0.1496 H 1 UNK 0.0230 18 H8 -6.0657 -7.2601 2.5198 H 1 UNK 0.0303 19 H9 -3.5487 -7.0907 2.0951 H 1 UNK 0.0367 20 H10 -3.9231 -7.3952 0.4157 H 1 UNK 0.0367 21 H11 -5.4247 -3.6946 2.4196 H 1 UNK 0.2176 22 H12 -3.0117 -4.7477 -0.4659 H 1 UNK 0.0328 23 H13 -2.4946 -4.4124 1.1691 H 1 UNK 0.0328 24 H14 -3.5671 -3.3043 0.3474 H 1 UNK 0.0328 @BOND 1 7 6 2 2 9 6 1 3 2 3 1 4 2 4 1 5 6 5 1 6 6 8 1 7 5 4 1 8 4 1 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 5 19 1 19 5 20 1 20 8 21 1 21 9 22 1 22 9 23 1 23 9 24 1 @MOLECULE FDBF06070 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3000 -7.0050 1.3380 C.3 1 UNK 0.0126 2 P -4.7450 -5.2500 1.1190 P.3 1 UNK 0.1996 3 O -5.8670 -5.1420 0.1600 O.2 1 UNK -0.2913 4 O1 -5.1880 -4.6280 2.5360 O.3 1 UNK -0.3437 5 C1 -3.3060 -4.3340 0.4760 C.3 1 UNK 0.0266 6 C2 -3.4020 -2.5930 -1.3130 C.3 1 UNK -0.0528 7 C3 -4.2830 -3.4590 -2.2160 C.3 1 UNK -0.0650 8 C4 -3.7200 -2.8970 0.1520 C.3 1 UNK -0.0354 9 C5 -2.9490 -1.9290 1.0520 C.3 1 UNK -0.0619 10 H -4.0055 -7.4185 0.3961 H 1 UNK 0.0328 11 H1 -5.1447 -7.5427 1.7152 H 1 UNK 0.0328 12 H2 -3.4887 -7.0834 2.0312 H 1 UNK 0.0328 13 H3 -5.4247 -3.6946 2.4196 H 1 UNK 0.2176 14 H4 -2.5307 -4.3243 1.2134 H 1 UNK 0.0367 15 H5 -2.9472 -4.8109 -0.4121 H 1 UNK 0.0367 16 H6 -3.5937 -1.5594 -1.5126 H 1 UNK 0.0265 17 H7 -2.3719 -2.8083 -1.5067 H 1 UNK 0.0265 18 H8 -5.3130 -3.2435 -2.0221 H 1 UNK 0.0230 19 H9 -4.0911 -4.4926 -2.0164 H 1 UNK 0.0230 20 H10 -4.0609 -3.2465 -3.2409 H 1 UNK 0.0230 21 H11 -4.7703 -2.7818 0.3208 H 1 UNK 0.0303 22 H12 -1.8988 -2.0445 0.8830 H 1 UNK 0.0233 23 H13 -3.1708 -2.1415 2.0770 H 1 UNK 0.0233 24 H14 -3.2383 -0.9241 0.8254 H 1 UNK 0.0233 @BOND 1 7 6 1 2 6 8 1 3 8 5 1 4 8 9 1 5 3 2 2 6 5 2 1 7 2 1 1 8 2 4 1 9 1 10 1 10 1 11 1 11 1 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 20 8 21 1 21 9 22 1 22 9 23 1 23 9 24 1 @MOLECULE FDBF06071 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7360 -1.9610 -1.2610 N.am 1 UNK -0.2571 2 C 1.8570 -2.6350 -0.9350 C.2 1 UNK 0.5122 3 O 2.8150 -2.0380 -0.4860 O.2 1 UNK -0.1956 4 N1 1.9150 -3.9700 -1.1070 N.am 1 UNK 0.0454 5 N2 0.8700 -4.8120 -1.5230 N.2 1 UNK 0.0186 6 C1 1.3540 -6.0240 -1.5610 C.2 1 UNK 0.1882 7 N3 2.6340 -5.9950 -1.1860 N.2 1 UNK -0.1741 8 C2 2.9880 -4.7680 -0.9100 C.2 1 UNK 0.2983 9 C3 0.6640 -0.5130 -1.0480 C.3 1 UNK 0.0059 10 H -0.0341 -2.4415 -1.6421 H 1 UNK 0.1545 11 H1 0.8302 -6.8693 -1.8370 H 1 UNK 0.1110 12 H2 3.9225 -4.4620 -0.5967 H 1 UNK 0.1643 13 H3 1.5864 -0.1677 -0.6299 H 1 UNK 0.0428 14 H4 -0.1378 -0.2909 -0.3752 H 1 UNK 0.0428 15 H5 0.4908 -0.0231 -1.9834 H 1 UNK 0.0428 @BOND 1 6 5 2 2 6 7 1 3 5 4 1 4 1 9 1 5 1 2 am 6 7 8 2 7 4 2 am 8 4 8 1 9 2 3 2 10 1 10 1 11 6 11 1 12 8 12 1 13 9 13 1 14 9 14 1 15 9 15 1 @MOLECULE FDBF06072 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7360 -1.9610 -1.2610 N.am 1 UNK -0.2541 2 C 1.8570 -2.6350 -0.9350 C.2 1 UNK 0.5124 3 O 2.8150 -2.0380 -0.4860 O.2 1 UNK -0.1955 4 N1 1.9150 -3.9700 -1.1070 N.am 1 UNK 0.0454 5 N2 0.8700 -4.8120 -1.5230 N.2 1 UNK 0.0186 6 C1 1.3540 -6.0240 -1.5610 C.2 1 UNK 0.1882 7 N3 2.6340 -5.9950 -1.1860 N.2 1 UNK -0.1741 8 C2 2.9880 -4.7680 -0.9100 C.2 1 UNK 0.2983 9 C3 0.6640 -0.5130 -1.0480 C.3 1 UNK 0.0172 10 C4 0.0430 1.2810 0.5760 C.3 1 UNK -0.0639 11 C5 0.1190 -0.2310 0.3530 C.3 1 UNK -0.0400 12 H -0.0341 -2.4415 -1.6421 H 1 UNK 0.1549 13 H1 0.8302 -6.8693 -1.8370 H 1 UNK 0.1110 14 H2 3.9225 -4.4620 -0.5967 H 1 UNK 0.1643 15 H3 0.0145 -0.0768 -1.7780 H 1 UNK 0.0464 16 H4 1.6419 -0.0892 -1.1426 H 1 UNK 0.0464 17 H5 -0.3383 1.4782 1.5561 H 1 UNK 0.0230 18 H6 -0.6067 1.7170 -0.1539 H 1 UNK 0.0230 19 H7 1.0209 1.7050 0.4817 H 1 UNK 0.0230 20 H8 0.7687 -0.6670 1.0829 H 1 UNK 0.0278 21 H9 -0.8589 -0.6550 0.4473 H 1 UNK 0.0278 @BOND 1 6 5 2 2 6 7 1 3 5 4 1 4 1 9 1 5 1 2 am 6 7 8 2 7 4 2 am 8 4 8 1 9 9 11 1 10 2 3 2 11 11 10 1 12 1 12 1 13 6 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 FDBF06073 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0700 -9.3430 -0.7460 C.3 1 UNK -0.0369 2 C1 -1.6730 -9.8550 0.5640 C.3 1 UNK -0.0638 3 C2 -0.2580 -8.0760 -0.4720 C.3 1 UNK 0.0575 4 S 0.4570 -7.4690 -2.0250 S.3 1 UNK -0.1026 5 O -0.5620 -6.9860 -2.8880 O.3 1 UNK -0.2808 6 O1 1.4550 -8.3630 -2.4980 O.3 1 UNK -0.2808 7 H -0.4307 -10.0935 -1.1618 H 1 UNK 0.0278 8 H1 -1.8556 -9.1208 -1.4377 H 1 UNK 0.0278 9 H2 -0.8873 -10.0771 1.2555 H 1 UNK 0.0230 10 H3 -2.2410 -10.7414 0.3728 H 1 UNK 0.0230 11 H4 -2.3124 -9.1045 0.9797 H 1 UNK 0.0230 12 H5 -0.8973 -7.3255 -0.0562 H 1 UNK 0.0495 13 H6 0.5275 -8.2982 0.2197 H 1 UNK 0.0495 14 H7 -0.1629 -6.6659 -3.7121 H 1 UNK 0.2417 15 H8 1.8261 -8.0238 -3.3275 H 1 UNK 0.2417 @BOND 1 5 4 1 2 6 4 1 3 4 3 1 4 1 3 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 5 14 1 14 6 15 1 @MOLECULE FDBF06074 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4100 -2.6760 -1.8290 C.3 1 UNK 0.0174 2 C1 -0.1930 -2.8760 -3.3300 C.3 1 UNK -0.0491 3 N 0.7360 -1.9610 -1.2610 N.am 1 UNK -0.2438 4 C2 1.8570 -2.6350 -0.9350 C.2 1 UNK 0.5148 5 O 2.8150 -2.0380 -0.4860 O.2 1 UNK -0.1954 6 N1 1.9150 -3.9700 -1.1070 N.am 1 UNK 0.0456 7 N2 0.8700 -4.8120 -1.5230 N.2 1 UNK 0.0186 8 C3 1.3540 -6.0240 -1.5610 C.2 1 UNK 0.1882 9 N3 2.6340 -5.9950 -1.1860 N.2 1 UNK -0.1741 10 C4 2.9880 -4.7680 -0.9100 C.2 1 UNK 0.2983 11 C5 0.6640 -0.5130 -1.0480 C.3 1 UNK 0.0090 12 H -0.5076 -3.6291 -1.3526 H 1 UNK 0.0464 13 H1 -1.3010 -2.1051 -1.6703 H 1 UNK 0.0464 14 H2 0.6980 -3.4469 -3.4886 H 1 UNK 0.0245 15 H3 -0.0955 -1.9229 -3.8064 H 1 UNK 0.0245 16 H4 -1.0297 -3.3982 -3.7449 H 1 UNK 0.0245 17 H5 0.8302 -6.8693 -1.8370 H 1 UNK 0.1110 18 H6 3.9225 -4.4620 -0.5967 H 1 UNK 0.1643 19 H7 -0.2935 -0.1534 -1.3624 H 1 UNK 0.0430 20 H8 1.4308 -0.0302 -1.6171 H 1 UNK 0.0430 21 H9 0.8021 -0.2980 -0.0090 H 1 UNK 0.0430 @BOND 1 2 1 1 2 1 3 1 3 8 7 2 4 8 9 1 5 7 6 1 6 3 11 1 7 3 4 am 8 9 10 2 9 6 4 am 10 6 10 1 11 4 5 2 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 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF06075 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0036 2 C1 -0.3570 -2.7060 -1.8930 C.3 1 UNK 0.0036 3 N 0.7380 -1.9620 -1.2650 N.am 1 UNK -0.2989 4 C2 1.7640 -2.6260 -0.6950 C.2 1 UNK 0.2710 5 O 2.6720 -2.0080 -0.1730 O.2 1 UNK -0.2631 6 S 1.7870 -4.3870 -0.7040 S.3 1 UNK -0.0849 7 H -0.1654 -0.1497 -1.7508 H 1 UNK 0.0429 8 H1 1.5816 -0.1257 -1.7681 H 1 UNK 0.0429 9 H2 0.7232 -0.1457 -0.2463 H 1 UNK 0.0429 10 H3 -1.0747 -2.0181 -2.2887 H 1 UNK 0.0429 11 H4 -0.8273 -3.3319 -1.1636 H 1 UNK 0.0429 12 H5 0.0314 -3.3113 -2.6853 H 1 UNK 0.0429 13 H6 0.6773 -4.8516 -1.3383 H 1 UNK 0.1115 @BOND 1 2 3 1 2 3 1 1 3 3 4 am 4 6 4 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 2 12 1 12 6 13 1 @MOLECULE FDBF06076 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3440 -4.6850 0.1710 C.3 1 UNK -0.0004 2 C1 3.5830 -6.1920 0.2860 C.3 1 UNK -0.0557 3 C2 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0008 4 N 0.7380 -1.9620 -1.2650 N.am 1 UNK -0.3094 5 C3 1.7640 -2.6260 -0.6950 C.2 1 UNK 0.2717 6 O 2.6720 -2.0080 -0.1730 O.2 1 UNK -0.2630 7 S 1.7870 -4.3870 -0.7040 S.3 1 UNK -0.0680 8 H 3.2908 -4.2564 1.1500 H 1 UNK 0.0378 9 H1 4.1498 -4.2360 -0.3712 H 1 UNK 0.0378 10 H2 2.7770 -6.6406 0.8282 H 1 UNK 0.0238 11 H3 4.5028 -6.3688 0.8033 H 1 UNK 0.0238 12 H4 3.6363 -6.6204 -0.6930 H 1 UNK 0.0238 13 H5 -0.1654 -0.1497 -1.7508 H 1 UNK 0.0426 14 H6 1.5816 -0.1257 -1.7681 H 1 UNK 0.0426 15 H7 0.7232 -0.1457 -0.2463 H 1 UNK 0.0426 16 H8 0.0021 -2.4618 -1.6867 H 1 UNK 0.1492 @BOND 1 4 3 1 2 4 5 am 3 7 5 1 4 7 1 1 5 5 6 2 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 @MOLECULE FDBF06077 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0149 2 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0639 3 C2 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0400 4 C3 -0.3570 -2.7060 -1.8930 C.3 1 UNK 0.0039 5 N 0.7380 -1.9620 -1.2650 N.am 1 UNK -0.2958 6 C4 1.7640 -2.6260 -0.6950 C.2 1 UNK 0.2712 7 O 2.6720 -2.0080 -0.1730 O.2 1 UNK -0.2630 8 S 1.7870 -4.3870 -0.7040 S.3 1 UNK -0.0849 9 H 0.2003 -0.1426 -2.1237 H 1 UNK 0.0464 10 H1 1.7217 -0.1264 -1.2649 H 1 UNK 0.0464 11 H2 -0.5197 1.8712 0.8904 H 1 UNK 0.0230 12 H3 -0.5368 1.8801 -0.8568 H 1 UNK 0.0230 13 H4 0.9848 1.8965 0.0021 H 1 UNK 0.0230 14 H5 0.5198 -0.3582 0.8688 H 1 UNK 0.0278 15 H6 -1.0017 -0.3748 0.0101 H 1 UNK 0.0278 16 H7 -1.0747 -2.0181 -2.2887 H 1 UNK 0.0429 17 H8 -0.8273 -3.3319 -1.1636 H 1 UNK 0.0429 18 H9 0.0314 -3.3113 -2.6853 H 1 UNK 0.0429 19 H10 0.6773 -4.8516 -1.3383 H 1 UNK 0.1115 @BOND 1 4 5 1 2 5 1 1 3 5 6 am 4 1 3 1 5 8 6 1 6 6 7 2 7 3 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 8 19 1 @MOLECULE FDBF06078 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3440 -4.6850 0.1710 C.3 1 UNK -0.0004 2 C1 3.5830 -6.1920 0.2860 C.3 1 UNK -0.0557 3 C2 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0036 4 C3 -0.3570 -2.7060 -1.8930 C.3 1 UNK 0.0036 5 N 0.7380 -1.9620 -1.2650 N.am 1 UNK -0.2987 6 C4 1.7640 -2.6260 -0.6950 C.2 1 UNK 0.2740 7 O 2.6720 -2.0080 -0.1730 O.2 1 UNK -0.2628 8 S 1.7870 -4.3870 -0.7040 S.3 1 UNK -0.0678 9 H 3.2908 -4.2564 1.1500 H 1 UNK 0.0378 10 H1 4.1498 -4.2360 -0.3712 H 1 UNK 0.0378 11 H2 2.7770 -6.6406 0.8282 H 1 UNK 0.0238 12 H3 4.5028 -6.3688 0.8033 H 1 UNK 0.0238 13 H4 3.6363 -6.6204 -0.6930 H 1 UNK 0.0238 14 H5 -0.1654 -0.1497 -1.7508 H 1 UNK 0.0429 15 H6 1.5816 -0.1257 -1.7681 H 1 UNK 0.0429 16 H7 0.7232 -0.1457 -0.2463 H 1 UNK 0.0429 17 H8 -1.0747 -2.0181 -2.2887 H 1 UNK 0.0429 18 H9 -0.8273 -3.3319 -1.1636 H 1 UNK 0.0429 19 H10 0.0314 -3.3113 -2.6853 H 1 UNK 0.0429 @BOND 1 4 5 1 2 5 3 1 3 5 6 am 4 8 6 1 5 8 1 1 6 6 7 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 4 17 1 17 4 18 1 18 4 19 1 @MOLECULE FDBF06079 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0215 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.2109 3 Cl -1.6890 -0.6280 0.0150 Cl 1 UNK -0.0890 4 Cl1 0.8460 -0.5860 -1.4810 Cl 1 UNK -0.0890 5 C2 0.7310 -0.5030 1.2230 C.2 1 UNK 0.3428 6 O 0.7910 0.1850 2.2140 O.2 1 UNK -0.2475 7 O1 1.3140 -1.7120 1.2090 O.3 1 UNK -0.4659 8 C3 1.9980 -2.1280 2.4200 C.3 1 UNK 0.0818 9 H -0.5366 1.8801 -0.8569 H 1 UNK 0.0264 10 H1 0.9848 1.8965 0.0023 H 1 UNK 0.0264 11 H2 -0.5198 1.8712 0.8903 H 1 UNK 0.0264 12 H3 2.4156 -3.1027 2.2769 H 1 UNK 0.0661 13 H4 1.3016 -2.1541 3.2319 H 1 UNK 0.0661 14 H5 2.7810 -1.4339 2.6438 H 1 UNK 0.0661 @BOND 1 4 2 1 2 2 1 1 3 2 3 1 4 2 5 1 5 7 5 1 6 7 8 1 7 5 6 2 8 1 9 1 9 1 10 1 10 1 11 1 11 8 12 1 12 8 13 1 13 8 14 1 @MOLECULE FDBF06080 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0215 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.2109 3 Cl -1.6890 -0.6280 0.0150 Cl 1 UNK -0.0890 4 Cl1 0.8460 -0.5860 -1.4810 Cl 1 UNK -0.0890 5 C2 0.7310 -0.5030 1.2230 C.2 1 UNK 0.3430 6 O 0.7910 0.1850 2.2140 O.2 1 UNK -0.2475 7 O1 1.3140 -1.7120 1.2090 O.3 1 UNK -0.4629 8 C3 1.9980 -2.1280 2.4200 C.3 1 UNK 0.0897 9 C4 2.5950 -3.5220 2.2160 C.3 1 UNK -0.0306 10 H -0.5366 1.8801 -0.8569 H 1 UNK 0.0264 11 H1 0.9848 1.8965 0.0023 H 1 UNK 0.0264 12 H2 -0.5198 1.8712 0.8903 H 1 UNK 0.0264 13 H3 1.3016 -2.1537 3.2320 H 1 UNK 0.0694 14 H4 2.7812 -1.4340 2.6433 H 1 UNK 0.0694 15 H5 1.8120 -4.2162 1.9927 H 1 UNK 0.0262 16 H6 3.0992 -3.8282 3.1087 H 1 UNK 0.0262 17 H7 3.2913 -3.4965 1.4040 H 1 UNK 0.0262 @BOND 1 4 2 1 2 2 1 1 3 2 3 1 4 2 5 1 5 7 5 1 6 7 8 1 7 5 6 2 8 9 8 1 9 1 10 1 10 1 11 1 11 1 12 1 12 8 13 1 13 8 14 1 14 9 15 1 15 9 16 1 16 9 17 1 @MOLECULE FDBF06081 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4100 -0.4790 0.8530 C.3 1 UNK -0.0544 2 C1 0.9290 -1.9010 1.1500 C.3 1 UNK 0.0297 3 C2 1.4860 -2.8590 0.0950 C.3 1 UNK -0.0544 4 C3 1.4130 -2.3200 2.5140 C.2 1 UNK 0.2130 5 N 2.5140 -3.0000 2.6320 N.am 1 UNK -0.3291 6 O 0.7040 -1.9890 3.6120 O.2 1 UNK -0.2757 7 H 1.0664 -0.1813 -0.1156 H 1 UNK 0.0237 8 H1 2.4794 -0.4521 0.8759 H 1 UNK 0.0237 9 H2 1.0205 0.1907 1.5910 H 1 UNK 0.0237 10 H3 -0.1404 -1.9278 1.1268 H 1 UNK 0.0389 11 H4 2.5554 -2.8323 0.1181 H 1 UNK 0.0237 12 H5 1.1426 -2.5615 -0.8737 H 1 UNK 0.0237 13 H6 1.1495 -3.8532 0.3029 H 1 UNK 0.0237 14 H7 3.0316 -3.2417 1.8302 H 1 UNK 0.1449 15 H8 2.8305 -3.2735 3.5232 H 1 UNK 0.1449 @BOND 1 3 2 1 2 1 2 1 3 2 4 1 4 4 5 am 5 4 6 2 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 5 14 1 14 5 15 1 @MOLECULE FDBF06082 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4100 -0.4790 0.8530 C.3 1 UNK -0.0424 2 C1 1.2970 1.4140 -0.7740 C.3 1 UNK -0.0653 3 C2 0.8160 -0.0070 -0.4760 C.3 1 UNK -0.0552 4 C3 0.9290 -1.9010 1.1500 C.3 1 UNK 0.0325 5 C4 1.4860 -2.8590 0.0950 C.3 1 UNK -0.0541 6 C5 1.4130 -2.3200 2.5140 C.2 1 UNK 0.2133 7 N 2.5140 -3.0000 2.6320 N.am 1 UNK -0.3291 8 O 0.7040 -1.9890 3.6120 O.2 1 UNK -0.2757 9 H 1.0935 0.1758 1.6378 H 1 UNK 0.0272 10 H1 2.4781 -0.4696 0.7898 H 1 UNK 0.0272 11 H2 0.8815 1.7437 -1.7033 H 1 UNK 0.0230 12 H3 2.3651 1.4230 -0.8377 H 1 UNK 0.0230 13 H4 0.9809 2.0694 0.0105 H 1 UNK 0.0230 14 H5 1.1321 -0.6623 -1.2606 H 1 UNK 0.0263 15 H6 -0.2521 -0.0157 -0.4122 H 1 UNK 0.0263 16 H7 -0.1404 -1.9278 1.1268 H 1 UNK 0.0391 17 H8 2.5554 -2.8323 0.1181 H 1 UNK 0.0237 18 H9 1.1426 -2.5615 -0.8737 H 1 UNK 0.0237 19 H10 1.1495 -3.8532 0.3029 H 1 UNK 0.0237 20 H11 3.0316 -3.2417 1.8302 H 1 UNK 0.1449 21 H12 2.8305 -3.2735 3.5232 H 1 UNK 0.1449 @BOND 1 2 3 1 2 3 1 1 3 5 4 1 4 1 4 1 5 4 6 1 6 6 7 am 7 6 8 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 4 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF06083 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6880 -0.4760 -1.2030 N.am 1 UNK -0.2933 2 C -0.0130 -0.7050 -2.3320 C.2 1 UNK 0.2714 3 O 0.5560 -1.0970 -3.3320 O.2 1 UNK -0.2630 4 S -1.7540 -0.4340 -2.3570 S.3 1 UNK -0.0849 5 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0493 6 C2 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0126 7 C3 2.1350 -0.7010 -1.1820 C.3 1 UNK 0.0126 8 C4 2.8500 0.6080 -0.8400 C.3 1 UNK -0.0493 9 H -2.2411 -0.7293 -3.5920 H 1 UNK 0.1115 10 H1 -0.5201 1.8712 0.8901 H 1 UNK 0.0245 11 H2 -0.5364 1.8801 -0.8571 H 1 UNK 0.0245 12 H3 0.9848 1.8965 0.0025 H 1 UNK 0.0245 13 H4 0.5194 -0.3582 0.8690 H 1 UNK 0.0462 14 H5 -1.0017 -0.3748 0.0097 H 1 UNK 0.0462 15 H6 2.4568 -1.0425 -2.1436 H 1 UNK 0.0462 16 H7 2.3704 -1.4393 -0.4441 H 1 UNK 0.0462 17 H8 2.6146 1.3463 -1.5778 H 1 UNK 0.0245 18 H9 3.9072 0.4435 -0.8246 H 1 UNK 0.0245 19 H10 2.5282 0.9495 0.1216 H 1 UNK 0.0245 @BOND 1 3 2 2 2 4 2 1 3 2 1 am 4 1 7 1 5 1 6 1 6 7 8 1 7 6 5 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 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF06084 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6880 -0.4760 -1.2030 N.am 1 UNK -0.3066 2 C -0.0130 -0.7050 -2.3320 C.2 1 UNK 0.2717 3 O 0.5560 -1.0970 -3.3320 O.2 1 UNK -0.2630 4 S -1.7540 -0.4340 -2.3570 S.3 1 UNK -0.0711 5 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0495 6 C2 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0095 7 C3 -2.1180 -0.8920 -4.0700 C.3 1 UNK -0.0093 8 H 1.6609 -0.6261 -1.1887 H 1 UNK 0.1495 9 H1 -0.5201 1.8712 0.8901 H 1 UNK 0.0245 10 H2 -0.5364 1.8801 -0.8571 H 1 UNK 0.0245 11 H3 0.9848 1.8965 0.0025 H 1 UNK 0.0245 12 H4 0.5194 -0.3582 0.8690 H 1 UNK 0.0459 13 H5 -1.0017 -0.3748 0.0097 H 1 UNK 0.0459 14 H6 -3.1660 -0.7798 -4.2542 H 1 UNK 0.0345 15 H7 -1.8338 -1.9103 -4.2350 H 1 UNK 0.0345 16 H8 -1.5693 -0.2566 -4.7334 H 1 UNK 0.0345 @BOND 1 7 4 1 2 3 2 2 3 4 2 1 4 2 1 am 5 1 6 1 6 6 5 1 7 1 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 FDBF06085 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6880 -0.4760 -1.2030 N.am 1 UNK -0.3035 2 C -0.0130 -0.7050 -2.3320 C.2 1 UNK 0.2719 3 O 0.5560 -1.0970 -3.3320 O.2 1 UNK -0.2630 4 S -1.7540 -0.4340 -2.3570 S.3 1 UNK -0.0711 5 C1 2.4720 -1.7570 -0.1270 C.3 1 UNK -0.0285 6 C2 1.7580 -3.0660 -0.4700 C.3 1 UNK -0.0610 7 C3 3.9840 -1.9920 -0.1050 C.3 1 UNK -0.0610 8 C4 2.1350 -0.7010 -1.1820 C.3 1 UNK 0.0234 9 C5 2.8500 0.6080 -0.8400 C.3 1 UNK -0.0464 10 C6 -2.1180 -0.8920 -4.0700 C.3 1 UNK -0.0093 11 H 0.2273 -0.1577 -0.3933 H 1 UNK 0.1498 12 H1 2.1499 -1.4158 0.8347 H 1 UNK 0.0313 13 H2 2.0804 -3.4067 -1.4317 H 1 UNK 0.0233 14 H3 0.7007 -2.9021 -0.4857 H 1 UNK 0.0233 15 H4 1.9935 -3.8046 0.2675 H 1 UNK 0.0233 16 H5 4.3059 -2.3332 -1.0667 H 1 UNK 0.0233 17 H6 4.2195 -2.7305 0.6327 H 1 UNK 0.0233 18 H7 4.4838 -1.0767 0.1344 H 1 UNK 0.0233 19 H8 2.4567 -1.0424 -2.1437 H 1 UNK 0.0498 20 H9 2.5283 0.9494 0.1217 H 1 UNK 0.0248 21 H10 2.6144 1.3464 -1.5777 H 1 UNK 0.0248 22 H11 3.9072 0.4435 -0.8248 H 1 UNK 0.0248 23 H12 -3.1660 -0.7798 -4.2542 H 1 UNK 0.0345 24 H13 -1.8338 -1.9103 -4.2350 H 1 UNK 0.0345 25 H14 -1.5693 -0.2566 -4.7334 H 1 UNK 0.0345 @BOND 1 10 4 1 2 3 2 2 3 4 2 1 4 2 1 am 5 1 8 1 6 8 9 1 7 8 5 1 8 6 5 1 9 5 7 1 10 1 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 9 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 10 25 1 @MOLECULE FDBF06086 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9420 -3.8360 -0.6900 C.2 1 UNK -0.0828 2 C1 -0.8950 -4.0460 -1.4490 C.2 1 UNK -0.1000 3 C2 -3.2830 -4.4000 -1.0820 C.3 1 UNK -0.0443 4 C3 -1.8050 -3.0290 0.5760 C.3 1 UNK -0.0443 5 H -0.9884 -4.5984 -2.3157 H 1 UNK 0.0534 6 H1 0.0232 -3.6590 -1.1802 H 1 UNK 0.0534 7 H2 -3.1882 -4.9391 -2.0014 H 1 UNK 0.0274 8 H3 -3.9831 -3.6007 -1.2077 H 1 UNK 0.0274 9 H4 -3.6300 -5.0608 -0.3152 H 1 UNK 0.0274 10 H5 -0.7889 -2.7137 0.6898 H 1 UNK 0.0274 11 H6 -2.0879 -3.6303 1.4146 H 1 UNK 0.0274 12 H7 -2.4410 -2.1703 0.5222 H 1 UNK 0.0274 @BOND 1 2 1 2 2 3 1 1 3 1 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 11 4 12 1 @MOLECULE FDBF06087 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9420 -3.8360 -0.6900 C.2 1 UNK -0.0354 2 C1 -0.8950 -4.0460 -1.4490 C.2 1 UNK -0.0947 3 C2 -3.2830 -4.4000 -1.0820 C.3 1 UNK -0.0391 4 C3 -1.8050 -3.0290 0.5760 C.3 1 UNK -0.0140 5 N -2.1570 -1.6290 0.3050 N.4 1 UNK 0.2216 6 H -0.9884 -4.5984 -2.3157 H 1 UNK 0.0536 7 H1 0.0232 -3.6590 -1.1802 H 1 UNK 0.0536 8 H2 -3.1882 -4.9391 -2.0014 H 1 UNK 0.0276 9 H3 -3.9831 -3.6007 -1.2077 H 1 UNK 0.0276 10 H4 -3.6300 -5.0608 -0.3152 H 1 UNK 0.0276 11 H5 -0.7949 -3.0816 0.9249 H 1 UNK 0.0862 12 H6 -2.4615 -3.4235 1.3231 H 1 UNK 0.0862 13 H7 -1.5312 -1.2528 -0.4072 H 1 UNK 0.1997 14 H8 -2.0643 -1.0832 1.1617 H 1 UNK 0.1997 15 H9 -3.1199 -1.5788 -0.0277 H 1 UNK 0.1997 @BOND 1 2 1 2 2 3 1 1 3 1 4 1 4 5 4 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 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF06088 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9420 -3.8360 -0.6900 C.2 1 UNK -0.0354 2 C1 -0.8950 -4.0460 -1.4490 C.2 1 UNK -0.0947 3 C2 -3.2830 -4.4000 -1.0820 C.3 1 UNK -0.0391 4 C3 -1.8050 -3.0290 0.5760 C.3 1 UNK -0.0123 5 N -2.1570 -1.6290 0.3050 N.4 1 UNK 0.2298 6 C4 -2.0420 -0.0290 -1.5450 C.3 1 UNK -0.0245 7 C5 -1.2670 -1.0500 -0.7100 C.3 1 UNK -0.0363 8 H -0.9884 -4.5984 -2.3157 H 1 UNK 0.0536 9 H1 0.0232 -3.6590 -1.1802 H 1 UNK 0.0536 10 H2 -3.1882 -4.9391 -2.0014 H 1 UNK 0.0276 11 H3 -3.9831 -3.6007 -1.2077 H 1 UNK 0.0276 12 H4 -3.6300 -5.0608 -0.3152 H 1 UNK 0.0276 13 H5 -0.7949 -3.0816 0.9249 H 1 UNK 0.0863 14 H6 -2.4615 -3.4235 1.3231 H 1 UNK 0.0863 15 H7 -3.1191 -1.5859 -0.0312 H 1 UNK 0.2017 16 H8 -2.0562 -1.0954 1.1684 H 1 UNK 0.2017 17 H9 -1.3937 0.3928 -2.2844 H 1 UNK 0.0281 18 H10 -2.4092 0.7480 -0.9076 H 1 UNK 0.0281 19 H11 -2.8652 -0.5137 -2.0271 H 1 UNK 0.0281 20 H12 -0.4438 -0.5653 -0.2279 H 1 UNK 0.0811 21 H13 -0.8998 -1.8270 -1.3474 H 1 UNK 0.0811 @BOND 1 6 7 1 2 2 1 2 3 3 1 1 4 7 5 1 5 1 4 1 6 5 4 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 18 6 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF06089 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9490 -0.0330 2.5390 N.am 1 UNK -0.2714 2 C -1.6070 -1.1710 2.2430 C.2 1 UNK 0.2069 3 O -0.9880 -2.1610 1.9140 O.2 1 UNK -0.2790 4 C1 -1.6880 1.1350 3.0250 C.3 1 UNK 0.0252 5 C2 -0.7000 2.2220 3.4540 C.3 1 UNK -0.0463 6 C3 -2.5830 1.6730 1.9070 C.3 1 UNK -0.0463 7 C4 0.9880 0.3050 1.1370 C.ar 1 UNK -0.0403 8 C5 0.4400 0.0330 2.3830 C.ar 1 UNK 0.0363 9 C6 1.2740 -0.1820 3.4730 C.ar 1 UNK -0.0403 10 C7 2.6440 -0.1160 3.3160 C.ar 1 UNK -0.0600 11 C8 3.1870 0.1600 2.0740 C.ar 1 UNK -0.0616 12 C9 2.3600 0.3700 0.9860 C.ar 1 UNK -0.0600 13 H -2.6372 -1.2003 2.2962 H 1 UNK 0.1257 14 H1 -2.2922 0.8518 3.8615 H 1 UNK 0.0499 15 H2 -0.0958 2.5051 2.6175 H 1 UNK 0.0248 16 H3 -0.0734 1.8461 4.2356 H 1 UNK 0.0248 17 H4 -1.2400 3.0749 3.8089 H 1 UNK 0.0248 18 H5 -1.9782 1.9560 1.0709 H 1 UNK 0.0248 19 H6 -3.1229 2.5261 2.2616 H 1 UNK 0.0248 20 H7 -3.2740 0.9133 1.6065 H 1 UNK 0.0248 21 H8 0.3712 0.4586 0.3240 H 1 UNK 0.0636 22 H9 0.8698 -0.3909 4.3993 H 1 UNK 0.0636 23 H10 3.2638 -0.2728 4.1262 H 1 UNK 0.0618 24 H11 4.2114 0.2093 1.9593 H 1 UNK 0.0618 25 H12 2.7677 0.5754 0.0605 H 1 UNK 0.0618 @BOND 1 12 7 ar 2 12 11 ar 3 7 8 ar 4 6 4 1 5 3 2 2 6 11 10 ar 7 2 1 am 8 8 1 1 9 8 9 ar 10 1 4 1 11 4 5 1 12 10 9 ar 13 2 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 7 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBF06090 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.3571 2 C 0.7460 -1.8880 -1.2800 C.3 1 UNK 0.2086 3 O1 1.5830 -2.4330 -0.2450 O.3 1 UNK -0.4626 4 C1 2.8660 -2.5030 -0.6980 C.ar 1 UNK 0.1278 5 C2 2.9140 -2.4490 -2.0840 C.ar 1 UNK 0.0059 6 C3 1.4860 -2.3030 -2.5730 C.3 1 UNK 0.0557 7 C4 4.1160 -2.5270 -2.7530 C.ar 1 UNK -0.0544 8 C5 5.2990 -2.6530 -2.0380 C.ar 1 UNK -0.0613 9 C6 5.2620 -2.7000 -0.6530 C.ar 1 UNK -0.0583 10 C7 4.0570 -2.6260 0.0140 C.ar 1 UNK -0.0195 11 C8 0.9510 -3.6340 -3.1060 C.3 1 UNK -0.0499 12 C9 1.3810 -1.2090 -3.6380 C.3 1 UNK -0.0499 13 H 0.1031 -0.1177 -1.8795 H 1 UNK 0.2136 14 H1 -0.2644 -2.2375 -1.2376 H 1 UNK 0.1063 15 H2 4.1367 -2.4918 -3.7842 H 1 UNK 0.0622 16 H3 6.2016 -2.7114 -2.5349 H 1 UNK 0.0618 17 H4 6.1401 -2.7908 -0.1185 H 1 UNK 0.0619 18 H5 4.0376 -2.6619 1.0452 H 1 UNK 0.0654 19 H6 1.4781 -3.8984 -3.9989 H 1 UNK 0.0240 20 H7 -0.0924 -3.5378 -3.3230 H 1 UNK 0.0240 21 H8 1.0932 -4.3964 -2.3689 H 1 UNK 0.0240 22 H9 1.8998 -1.5196 -4.5208 H 1 UNK 0.0240 23 H10 1.8186 -0.3061 -3.2662 H 1 UNK 0.0240 24 H11 0.3512 -1.0364 -3.8716 H 1 UNK 0.0240 @BOND 1 12 6 1 2 11 6 1 3 7 5 ar 4 7 8 ar 5 6 5 1 6 6 2 1 7 5 4 ar 8 8 9 ar 9 2 1 1 10 2 3 1 11 4 3 1 12 4 10 ar 13 9 10 ar 14 1 13 1 15 2 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 FDBF06091 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 7.1470 -1.3810 -2.9420 S.O2 1 UNK 0.0769 2 O 8.2050 -1.6680 -3.8450 O.2 1 UNK -0.1477 3 O1 6.0720 -0.5300 -3.3190 O.2 1 UNK -0.1477 4 C 7.8050 -0.8940 -1.3230 C.3 1 UNK 0.0815 5 O2 6.4880 -2.7300 -2.6940 O.3 1 UNK -0.2542 6 H 8.2912 0.0555 -1.4066 H 1 UNK 0.0489 7 H1 8.5092 -1.6271 -0.9890 H 1 UNK 0.0489 8 H2 7.0027 -0.8231 -0.6186 H 1 UNK 0.0489 9 H3 6.1075 -3.0612 -3.5225 H 1 UNK 0.2445 @BOND 1 2 1 2 2 3 1 2 3 1 5 1 4 1 4 1 5 4 6 1 6 4 7 1 7 4 8 1 8 5 9 1 @MOLECULE FDBF06092 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.3411 2 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0414 3 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0489 4 C2 0.7460 -1.8880 -1.2800 C.3 1 UNK 0.2110 5 O1 1.5830 -2.4330 -0.2450 O.3 1 UNK -0.4624 6 C3 2.8660 -2.5030 -0.6980 C.ar 1 UNK 0.1278 7 C4 2.9140 -2.4490 -2.0840 C.ar 1 UNK 0.0059 8 C5 1.4860 -2.3030 -2.5730 C.3 1 UNK 0.0558 9 C6 4.1160 -2.5270 -2.7530 C.ar 1 UNK -0.0544 10 C7 5.2990 -2.6530 -2.0380 C.ar 1 UNK -0.0613 11 C8 5.2620 -2.7000 -0.6530 C.ar 1 UNK -0.0583 12 C9 4.0570 -2.6260 0.0140 C.ar 1 UNK -0.0195 13 C10 0.9510 -3.6340 -3.1060 C.3 1 UNK -0.0499 14 C11 1.3810 -1.2090 -3.6380 C.3 1 UNK -0.0499 15 H -0.5198 1.8712 0.8903 H 1 UNK 0.0252 16 H1 -0.5367 1.8801 -0.8569 H 1 UNK 0.0252 17 H2 0.9848 1.8965 0.0022 H 1 UNK 0.0252 18 H3 0.5197 -0.3582 0.8689 H 1 UNK 0.0558 19 H4 -1.0017 -0.3746 0.0099 H 1 UNK 0.0558 20 H5 -0.2644 -2.2375 -1.2376 H 1 UNK 0.1065 21 H6 4.1367 -2.4918 -3.7842 H 1 UNK 0.0622 22 H7 6.2016 -2.7114 -2.5349 H 1 UNK 0.0618 23 H8 6.1401 -2.7908 -0.1185 H 1 UNK 0.0619 24 H9 4.0376 -2.6619 1.0452 H 1 UNK 0.0654 25 H10 1.4781 -3.8984 -3.9989 H 1 UNK 0.0240 26 H11 -0.0924 -3.5378 -3.3230 H 1 UNK 0.0240 27 H12 1.0932 -4.3964 -2.3689 H 1 UNK 0.0240 28 H13 1.8998 -1.5196 -4.5208 H 1 UNK 0.0240 29 H14 1.8186 -0.3061 -3.2662 H 1 UNK 0.0240 30 H15 0.3512 -1.0364 -3.8716 H 1 UNK 0.0240 @BOND 1 14 8 1 2 13 8 1 3 9 7 ar 4 9 10 ar 5 8 7 1 6 8 4 1 7 7 6 ar 8 10 11 ar 9 4 1 1 10 4 5 1 11 1 3 1 12 6 5 1 13 6 12 ar 14 11 12 ar 15 3 2 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 9 21 1 23 10 22 1 24 11 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 FDBF06093 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.3571 2 O1 6.4880 -2.7300 -2.6940 O.3 1 UNK -0.5068 3 C 0.7460 -1.8880 -1.2800 C.3 1 UNK 0.2086 4 O2 1.5830 -2.4330 -0.2450 O.3 1 UNK -0.4626 5 C1 2.8660 -2.5030 -0.6980 C.ar 1 UNK 0.1280 6 C2 2.9140 -2.4490 -2.0840 C.ar 1 UNK 0.0094 7 C3 1.4860 -2.3030 -2.5730 C.3 1 UNK 0.0558 8 C4 4.1160 -2.5270 -2.7530 C.ar 1 UNK -0.0128 9 C5 5.2990 -2.6530 -2.0380 C.ar 1 UNK 0.1174 10 C6 5.2620 -2.7000 -0.6530 C.ar 1 UNK -0.0167 11 C7 4.0570 -2.6260 0.0140 C.ar 1 UNK -0.0161 12 C8 0.9510 -3.6340 -3.1060 C.3 1 UNK -0.0499 13 C9 1.3810 -1.2090 -3.6380 C.3 1 UNK -0.0499 14 H 0.1031 -0.1177 -1.8795 H 1 UNK 0.2136 15 H1 6.5095 -2.6979 -3.6302 H 1 UNK 0.2921 16 H2 -0.2644 -2.2375 -1.2376 H 1 UNK 0.1063 17 H3 4.1367 -2.4918 -3.7842 H 1 UNK 0.0658 18 H4 6.1401 -2.7908 -0.1185 H 1 UNK 0.0655 19 H5 4.0376 -2.6619 1.0452 H 1 UNK 0.0655 20 H6 1.4781 -3.8984 -3.9989 H 1 UNK 0.0240 21 H7 -0.0924 -3.5378 -3.3230 H 1 UNK 0.0240 22 H8 1.0932 -4.3964 -2.3689 H 1 UNK 0.0240 23 H9 1.8998 -1.5196 -4.5208 H 1 UNK 0.0240 24 H10 1.8186 -0.3061 -3.2662 H 1 UNK 0.0240 25 H11 0.3512 -1.0364 -3.8716 H 1 UNK 0.0240 @BOND 1 13 7 1 2 12 7 1 3 8 6 ar 4 8 9 ar 5 2 9 1 6 7 6 1 7 7 3 1 8 6 5 ar 9 9 10 ar 10 3 1 1 11 3 4 1 12 5 4 1 13 5 11 ar 14 10 11 ar 15 1 14 1 16 2 15 1 17 3 16 1 18 8 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 13 25 1 @MOLECULE FDBF06094 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.3411 2 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0414 3 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0489 4 O1 6.4880 -2.7300 -2.6940 O.3 1 UNK -0.5068 5 C2 0.7460 -1.8880 -1.2800 C.3 1 UNK 0.2110 6 O2 1.5830 -2.4330 -0.2450 O.3 1 UNK -0.4624 7 C3 2.8660 -2.5030 -0.6980 C.ar 1 UNK 0.1280 8 C4 2.9140 -2.4490 -2.0840 C.ar 1 UNK 0.0094 9 C5 1.4860 -2.3030 -2.5730 C.3 1 UNK 0.0560 10 C6 4.1160 -2.5270 -2.7530 C.ar 1 UNK -0.0128 11 C7 5.2990 -2.6530 -2.0380 C.ar 1 UNK 0.1174 12 C8 5.2620 -2.7000 -0.6530 C.ar 1 UNK -0.0167 13 C9 4.0570 -2.6260 0.0140 C.ar 1 UNK -0.0161 14 C10 0.9510 -3.6340 -3.1060 C.3 1 UNK -0.0499 15 C11 1.3810 -1.2090 -3.6380 C.3 1 UNK -0.0499 16 H -0.5198 1.8712 0.8903 H 1 UNK 0.0252 17 H1 -0.5367 1.8801 -0.8569 H 1 UNK 0.0252 18 H2 0.9848 1.8965 0.0022 H 1 UNK 0.0252 19 H3 0.5197 -0.3582 0.8689 H 1 UNK 0.0558 20 H4 -1.0017 -0.3746 0.0099 H 1 UNK 0.0558 21 H5 6.5095 -2.6979 -3.6302 H 1 UNK 0.2921 22 H6 -0.2644 -2.2375 -1.2376 H 1 UNK 0.1065 23 H7 4.1367 -2.4918 -3.7842 H 1 UNK 0.0658 24 H8 6.1401 -2.7908 -0.1185 H 1 UNK 0.0655 25 H9 4.0376 -2.6619 1.0452 H 1 UNK 0.0655 26 H10 1.4781 -3.8984 -3.9989 H 1 UNK 0.0240 27 H11 -0.0924 -3.5378 -3.3230 H 1 UNK 0.0240 28 H12 1.0932 -4.3964 -2.3689 H 1 UNK 0.0240 29 H13 1.8998 -1.5196 -4.5208 H 1 UNK 0.0240 30 H14 1.8186 -0.3061 -3.2662 H 1 UNK 0.0240 31 H15 0.3512 -1.0364 -3.8716 H 1 UNK 0.0240 @BOND 1 15 9 1 2 14 9 1 3 10 8 ar 4 10 11 ar 5 4 11 1 6 9 8 1 7 9 5 1 8 8 7 ar 9 11 12 ar 10 5 1 1 11 5 6 1 12 1 3 1 13 7 6 1 14 7 13 ar 15 12 13 ar 16 3 2 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 5 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 FDBF06095 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6730 -0.5380 1.0770 O.3 1 UNK -0.5033 2 C 0.9120 -1.8770 1.0610 C.ar 1 UNK 0.1582 3 C1 1.8120 -2.4340 1.9640 C.ar 1 UNK 0.1582 4 C2 2.0490 -3.8000 1.9470 C.ar 1 UNK -0.0165 5 C3 1.4000 -4.6030 1.0280 C.ar 1 UNK -0.0581 6 C4 0.5100 -4.0480 0.1270 C.ar 1 UNK -0.0581 7 C5 0.2650 -2.6870 0.1420 C.ar 1 UNK -0.0165 8 O1 2.4500 -1.6430 2.8670 O.3 1 UNK -0.5033 9 H 0.0668 -0.1630 0.4688 H 1 UNK 0.2923 10 H1 2.7101 -4.2173 2.6207 H 1 UNK 0.0655 11 H2 1.5801 -5.6191 1.0143 H 1 UNK 0.0619 12 H3 0.0276 -4.6506 -0.5580 H 1 UNK 0.0619 13 H4 -0.3997 -2.2748 -0.5313 H 1 UNK 0.0655 14 H5 2.2890 -0.7200 2.8775 H 1 UNK 0.2923 @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 8 1 9 1 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 8 14 1 @MOLECULE FDBF06096 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4390 1.4690 0.3180 C.3 1 UNK -0.0307 2 C1 -0.2210 -0.0270 0.0860 C.3 1 UNK 0.0870 3 O 0.6730 -0.5380 1.0770 O.3 1 UNK -0.4886 4 C2 0.9120 -1.8770 1.0610 C.ar 1 UNK 0.1617 5 C3 1.8120 -2.4340 1.9640 C.ar 1 UNK 0.1584 6 C4 2.0490 -3.8000 1.9470 C.ar 1 UNK -0.0165 7 C5 1.4000 -4.6030 1.0280 C.ar 1 UNK -0.0581 8 C6 0.5100 -4.0480 0.1270 C.ar 1 UNK -0.0581 9 C7 0.2650 -2.6870 0.1420 C.ar 1 UNK -0.0163 10 O1 2.4500 -1.6430 2.8670 O.3 1 UNK -0.5033 11 H -1.1084 1.8512 -0.4241 H 1 UNK 0.0262 12 H1 0.4983 1.9807 0.2504 H 1 UNK 0.0262 13 H2 -0.8594 1.6216 1.2900 H 1 UNK 0.0262 14 H3 0.1994 -0.1795 -0.8861 H 1 UNK 0.0694 15 H4 -1.1584 -0.5385 0.1538 H 1 UNK 0.0694 16 H5 2.7101 -4.2173 2.6207 H 1 UNK 0.0655 17 H6 1.5801 -5.6191 1.0143 H 1 UNK 0.0619 18 H7 0.0276 -4.6506 -0.5580 H 1 UNK 0.0619 19 H8 -0.3997 -2.2748 -0.5313 H 1 UNK 0.0655 20 H9 2.2890 -0.7200 2.8775 H 1 UNK 0.2923 @BOND 1 2 1 1 2 2 3 1 3 8 9 ar 4 8 7 ar 5 9 4 ar 6 7 6 ar 7 4 3 1 8 4 5 ar 9 6 5 ar 10 5 10 1 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 @MOLECULE FDBF06097 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3480 0.1300 0.3550 C.3 1 UNK -0.0495 2 C1 1.1110 -1.3340 -0.0210 C.3 1 UNK 0.0088 3 N -0.2990 -1.6700 0.1930 N.am 1 UNK -0.3156 4 C2 -1.0470 -1.9810 -0.8110 C.2 1 UNK 0.2128 5 O -0.5310 -1.9960 -2.0580 O.2 1 UNK -0.2758 6 C3 -2.4980 -2.3270 -0.5920 C.3 1 UNK 0.0211 7 C4 -3.3290 -1.0430 -0.5580 C.3 1 UNK -0.0570 8 H 2.3775 0.3761 0.1990 H 1 UNK 0.0245 9 H1 1.0978 0.2788 1.3846 H 1 UNK 0.0245 10 H2 0.7344 0.7589 -0.2557 H 1 UNK 0.0245 11 H3 1.3611 -1.4830 -1.0506 H 1 UNK 0.0459 12 H4 1.7247 -1.9633 0.5892 H 1 UNK 0.0459 13 H5 -0.6754 -1.6584 1.1026 H 1 UNK 0.1487 14 H6 -2.6046 -2.8455 0.3379 H 1 UNK 0.0356 15 H7 -2.8400 -2.9521 -1.3902 H 1 UNK 0.0356 16 H8 -2.9870 -0.4179 0.2402 H 1 UNK 0.0234 17 H9 -4.3588 -1.2886 -0.4026 H 1 UNK 0.0234 18 H10 -3.2224 -0.5244 -1.4879 H 1 UNK 0.0234 @BOND 1 5 4 2 2 4 6 1 3 4 3 am 4 6 7 1 5 2 3 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 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF06098 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3480 0.1300 0.3550 C.3 1 UNK -0.0495 2 C1 1.1110 -1.3340 -0.0210 C.3 1 UNK 0.0088 3 N -0.2990 -1.6700 0.1930 N.am 1 UNK -0.3135 4 C2 -1.0470 -1.9810 -0.8110 C.2 1 UNK 0.2414 5 O -0.5310 -1.9960 -2.0580 O.2 1 UNK -0.2730 6 C3 -2.4980 -2.3270 -0.5920 C.3 1 UNK 0.1281 7 C4 -3.3290 -1.0430 -0.5580 C.3 1 UNK -0.0303 8 O1 -2.9550 -3.1620 -1.6570 O.3 1 UNK -0.3828 9 H 2.3775 0.3761 0.1990 H 1 UNK 0.0245 10 H1 1.0978 0.2788 1.3846 H 1 UNK 0.0245 11 H2 0.7344 0.7589 -0.2557 H 1 UNK 0.0245 12 H3 1.3611 -1.4830 -1.0506 H 1 UNK 0.0459 13 H4 1.7247 -1.9633 0.5892 H 1 UNK 0.0459 14 H5 -0.6754 -1.6584 1.1026 H 1 UNK 0.1487 15 H6 -2.6043 -2.8454 0.3380 H 1 UNK 0.0687 16 H7 -3.2227 -0.5246 -1.4880 H 1 UNK 0.0259 17 H8 -2.9868 -0.4177 0.2400 H 1 UNK 0.0259 18 H9 -4.3587 -1.2886 -0.4023 H 1 UNK 0.0259 19 H10 -2.8588 -2.6923 -2.5002 H 1 UNK 0.2104 @BOND 1 5 4 2 2 8 6 1 3 4 6 1 4 4 3 am 5 6 7 1 6 2 3 1 7 2 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 6 15 1 15 7 16 1 16 7 17 1 17 7 18 1 18 8 19 1 @MOLECULE FDBF06099 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9530 -1.8150 5.3250 C.2 1 UNK 0.2042 2 O -6.0030 -1.2530 5.0800 O.2 1 UNK -0.2792 3 N -4.7080 -2.2740 6.5680 N.am 1 UNK -0.2869 4 C1 -5.6250 -2.0300 7.5960 C.ar 1 UNK 0.0531 5 C2 -5.1990 -2.0090 8.9190 C.ar 1 UNK 0.0804 6 C3 -6.1080 -1.7620 9.9320 C.ar 1 UNK 0.0610 7 C4 -7.4410 -1.5490 9.6300 C.ar 1 UNK -0.0419 8 C5 -7.8680 -1.5750 8.3150 C.ar 1 UNK -0.0585 9 C6 -6.9650 -1.8150 7.2980 C.ar 1 UNK -0.0390 10 Cl -5.5760 -1.7280 11.5850 Cl 1 UNK -0.0820 11 Cl1 -3.5260 -2.2770 9.2970 Cl 1 UNK -0.0801 12 H -4.2492 -1.9405 4.5807 H 1 UNK 0.1255 13 H1 -3.8843 -2.7807 6.7526 H 1 UNK 0.1546 14 H2 -8.1184 -1.3703 10.3878 H 1 UNK 0.0633 15 H3 -8.8631 -1.4148 8.0932 H 1 UNK 0.0619 16 H4 -7.2853 -1.8346 6.3172 H 1 UNK 0.0637 @BOND 1 2 1 2 2 1 3 am 3 3 4 1 4 9 4 ar 5 9 8 ar 6 4 5 ar 7 8 7 ar 8 5 11 1 9 5 6 ar 10 7 6 ar 11 6 10 1 12 1 12 1 13 3 13 1 14 7 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF06100 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3260 -0.5560 0.0030 O.3 1 UNK -0.5095 2 O1 -1.1290 -2.4960 1.2850 O.3 1 UNK -0.5095 3 C -1.4520 -1.9800 -0.0070 C.3 1 UNK 0.2147 4 H -1.7061 -0.0569 0.6990 H 1 UNK 0.2869 5 H1 -1.1639 -3.4189 1.4430 H 1 UNK 0.2869 6 H2 -0.7828 -2.3921 -0.7331 H 1 UNK 0.1153 7 H3 -2.4577 -2.2472 -0.2564 H 1 UNK 0.1153 @BOND 1 3 1 1 2 3 2 1 3 1 4 1 4 2 5 1 5 3 6 1 6 3 7 1 @MOLECULE FDBF06101 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3260 -0.5560 0.0030 O.3 1 UNK -0.3545 2 C 0.0390 1.4380 0.0020 C.3 1 UNK -0.0415 3 C1 0.0250 -0.0920 -0.0110 C.3 1 UNK 0.0475 4 O1 -1.1290 -2.4960 1.2850 O.3 1 UNK -0.3696 5 C2 -1.4520 -1.9800 -0.0070 C.3 1 UNK 0.1450 6 H 1.0509 1.7855 -0.0085 H 1 UNK 0.0252 7 H1 -0.4504 1.7917 0.8853 H 1 UNK 0.0252 8 H2 -0.4737 1.8067 -0.8618 H 1 UNK 0.0252 9 H3 0.5377 -0.4607 0.8528 H 1 UNK 0.0558 10 H4 0.5144 -0.4457 -0.8943 H 1 UNK 0.0558 11 H5 -1.2146 -3.4622 1.2779 H 1 UNK 0.2122 12 H6 -0.7828 -2.3921 -0.7331 H 1 UNK 0.0869 13 H7 -2.4577 -2.2472 -0.2564 H 1 UNK 0.0869 @BOND 1 3 2 1 2 3 1 1 3 5 1 1 4 5 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 5 12 1 12 5 13 1 @MOLECULE FDBF06102 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3260 -0.5560 0.0030 O.3 1 UNK -0.3601 2 O1 -1.1290 -2.4960 1.2850 O.3 1 UNK -0.4664 3 C -1.4520 -1.9800 -0.0070 C.3 1 UNK 0.1882 4 C1 -2.0550 -2.3310 2.2640 C.ar 1 UNK 0.1236 5 C2 -1.8040 -2.8100 3.5440 C.ar 1 UNK -0.0198 6 C3 -2.7380 -2.6400 4.5410 C.ar 1 UNK -0.0583 7 C4 -3.9460 -1.9950 4.2610 C.ar 1 UNK -0.0615 8 C5 -4.1970 -1.5200 2.9710 C.ar 1 UNK -0.0583 9 C6 -3.2550 -1.6890 1.9810 C.ar 1 UNK -0.0198 10 H -1.5454 -0.2058 -0.8746 H 1 UNK 0.2133 11 H1 -0.7828 -2.3921 -0.7331 H 1 UNK 0.1015 12 H2 -2.4577 -2.2472 -0.2564 H 1 UNK 0.1015 13 H3 -0.9157 -3.2941 3.7477 H 1 UNK 0.0654 14 H4 -2.5466 -2.9882 5.4934 H 1 UNK 0.0619 15 H5 -4.6504 -1.8699 5.0047 H 1 UNK 0.0618 16 H6 -5.0876 -1.0430 2.7605 H 1 UNK 0.0619 17 H7 -3.4401 -1.3387 1.0281 H 1 UNK 0.0654 @BOND 1 3 1 1 2 3 2 1 3 2 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 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 FDBF06103 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1290 -2.4960 1.2850 O.3 1 UNK -0.4951 2 C -1.4520 -1.9800 -0.0070 C.3 1 UNK 0.0788 3 C1 -4.9530 -1.8150 5.3250 C.2 1 UNK 0.2415 4 O1 -6.0030 -1.2530 5.0800 O.2 1 UNK -0.2704 5 N -4.7080 -2.2740 6.5680 N.am 1 UNK -0.3253 6 C2 -2.0550 -2.3310 2.2640 C.ar 1 UNK 0.1201 7 C3 -1.8040 -2.8100 3.5440 C.ar 1 UNK -0.0192 8 C4 -2.7380 -2.6400 4.5410 C.ar 1 UNK -0.0462 9 C5 -3.9460 -1.9950 4.2610 C.ar 1 UNK 0.0367 10 C6 -4.1970 -1.5200 2.9710 C.ar 1 UNK -0.0462 11 C7 -3.2550 -1.6890 1.9810 C.ar 1 UNK -0.0192 12 H -0.6440 -2.1746 -0.6810 H 1 UNK 0.0660 13 H1 -1.6137 -0.9245 0.0607 H 1 UNK 0.0660 14 H2 -2.3403 -2.4544 -0.3687 H 1 UNK 0.0660 15 H3 -3.8577 -2.7290 6.7660 H 1 UNK 0.1453 16 H4 -5.3793 -2.1543 7.2781 H 1 UNK 0.1453 17 H5 -0.9157 -3.2941 3.7477 H 1 UNK 0.0654 18 H6 -2.5466 -2.9882 5.4934 H 1 UNK 0.0626 19 H7 -5.0876 -1.0430 2.7605 H 1 UNK 0.0626 20 H8 -3.4401 -1.3387 1.0281 H 1 UNK 0.0654 @BOND 1 2 1 1 2 1 6 1 3 11 6 ar 4 11 10 ar 5 6 7 ar 6 10 9 ar 7 7 8 ar 8 9 8 ar 9 9 3 1 10 4 3 2 11 3 5 am 12 2 12 1 13 2 13 1 14 2 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 FDBF06104 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5190 -1.8460 0.0070 C.3 1 UNK 0.0870 2 S -0.1470 -2.8700 -0.0120 S.3 1 UNK -0.1508 3 O -1.3600 -0.5070 0.0120 O.3 1 UNK -0.3848 4 H -2.0777 -2.0942 0.8852 H 1 UNK 0.0671 5 H1 -1.9810 -2.0357 -0.9393 H 1 UNK 0.0671 6 H2 0.5422 -2.7262 1.1516 H 1 UNK 0.1039 7 H3 -0.9416 -0.2342 0.8435 H 1 UNK 0.2105 @BOND 1 2 1 1 2 1 3 1 3 1 4 1 4 1 5 1 5 2 6 1 6 3 7 1 @MOLECULE FDBF06105 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5190 -1.8460 0.0070 C.3 1 UNK 0.0905 2 S -0.1470 -2.8700 -0.0120 S.3 1 UNK -0.1505 3 O -1.3600 -0.5070 0.0120 O.3 1 UNK -0.3698 4 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0415 5 C2 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0459 6 H -2.0777 -2.0942 0.8852 H 1 UNK 0.0673 7 H1 -1.9810 -2.0357 -0.9393 H 1 UNK 0.0673 8 H2 0.5422 -2.7262 1.1516 H 1 UNK 0.1039 9 H3 0.9848 1.8965 0.0026 H 1 UNK 0.0252 10 H4 -0.5202 1.8712 0.8901 H 1 UNK 0.0252 11 H5 -0.5363 1.8801 -0.8571 H 1 UNK 0.0252 12 H6 0.5193 -0.3581 0.8691 H 1 UNK 0.0557 13 H7 0.5031 -0.3491 -0.8782 H 1 UNK 0.0557 @BOND 1 2 1 1 2 5 4 1 3 5 3 1 4 1 3 1 5 1 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 5 13 1 @MOLECULE FDBF06106 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0620 0.4540 7.0960 C.ar 1 UNK 0.0334 2 C1 -0.2570 -0.0350 8.3820 C.ar 1 UNK -0.0405 3 C2 -0.3450 0.8420 9.4460 C.ar 1 UNK -0.0600 4 C3 -0.2510 2.2040 9.2300 C.ar 1 UNK -0.0616 5 C4 -0.0630 2.6940 7.9510 C.ar 1 UNK -0.0600 6 C5 0.0320 1.8230 6.8830 C.ar 1 UNK -0.0405 7 C6 -0.6840 -2.4580 4.7930 C.3 1 UNK 0.0125 8 C7 -0.7080 -1.5570 6.0010 C.2 1 UNK 0.2141 9 O -1.3940 -1.8450 6.9590 O.2 1 UNK -0.2758 10 N 0.0330 -0.4320 6.0170 N.am 1 UNK -0.2857 11 H -0.3360 -1.0515 8.5421 H 1 UNK 0.0636 12 H1 -0.4810 0.4799 10.4028 H 1 UNK 0.0618 13 H2 -0.3214 2.8571 10.0259 H 1 UNK 0.0618 14 H3 0.0064 3.7116 7.7939 H 1 UNK 0.0618 15 H4 0.1726 2.1891 5.9284 H 1 UNK 0.0636 16 H5 -0.0288 -2.0464 4.0540 H 1 UNK 0.0323 17 H6 -1.6714 -2.5390 4.3888 H 1 UNK 0.0323 18 H7 -0.3348 -3.4283 5.0786 H 1 UNK 0.0323 19 H8 0.6417 -0.2331 5.2692 H 1 UNK 0.1548 @BOND 1 7 8 1 2 8 10 am 3 8 9 2 4 10 1 1 5 6 1 ar 6 6 5 ar 7 1 2 ar 8 5 4 ar 9 2 3 ar 10 4 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 7 18 1 19 10 19 1 @MOLECULE FDBF06107 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2270 -5.8050 5.4440 C.3 1 UNK -0.0362 2 C1 -2.4470 -5.6090 4.1700 C.ar 1 UNK -0.0074 3 C2 -1.6390 -4.4920 4.0160 C.ar 1 UNK 0.1242 4 C3 -0.9170 -4.3170 2.8440 C.ar 1 UNK -0.0183 5 C4 -1.0140 -5.2480 1.8280 C.ar 1 UNK -0.0399 6 C5 -1.8260 -6.3580 1.9810 C.ar 1 UNK 0.0414 7 C6 -2.5420 -6.5380 3.1520 C.ar 1 UNK -0.0370 8 Cl -1.9460 -7.5270 0.7040 Cl 1 UNK -0.0835 9 O -1.5450 -3.5770 5.0160 O.3 1 UNK -0.4825 10 C7 -0.6840 -2.4580 4.7930 C.3 1 UNK 0.1649 11 C8 -0.7080 -1.5570 6.0010 C.2 1 UNK 0.2481 12 O1 -1.3940 -1.8450 6.9590 O.2 1 UNK -0.2723 13 N 0.0330 -0.4320 6.0170 N.am 1 UNK -0.3265 14 H -3.7886 -6.7137 5.3822 H 1 UNK 0.0279 15 H1 -3.8956 -4.9813 5.5832 H 1 UNK 0.0279 16 H2 -2.5508 -5.8592 6.2715 H 1 UNK 0.0279 17 H3 -0.3078 -3.4916 2.7314 H 1 UNK 0.0655 18 H4 -0.4806 -5.1156 0.9545 H 1 UNK 0.0633 19 H5 -3.1470 -7.3665 3.2645 H 1 UNK 0.0636 20 H6 -1.0211 -1.9139 3.9355 H 1 UNK 0.0795 21 H7 0.3146 -2.8041 4.6260 H 1 UNK 0.0795 22 H8 0.5898 -0.1982 5.2395 H 1 UNK 0.1450 23 H9 0.0177 0.1563 6.8062 H 1 UNK 0.1450 @BOND 1 8 6 1 2 5 6 ar 3 5 4 ar 4 6 7 ar 5 4 3 ar 6 7 2 ar 7 3 2 ar 8 3 9 1 9 2 1 1 10 10 9 1 11 10 11 1 12 11 13 am 13 11 12 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 10 20 1 21 10 21 1 22 13 22 1 23 13 23 1 @MOLECULE FDBF06108 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0620 0.4540 7.0960 C.ar 1 UNK 0.0335 2 C1 -0.2570 -0.0350 8.3820 C.ar 1 UNK -0.0405 3 C2 -0.3450 0.8420 9.4460 C.ar 1 UNK -0.0600 4 C3 -0.2510 2.2040 9.2300 C.ar 1 UNK -0.0616 5 C4 -0.0630 2.6940 7.9510 C.ar 1 UNK -0.0600 6 C5 0.0320 1.8230 6.8830 C.ar 1 UNK -0.0405 7 O -1.5450 -3.5770 5.0160 O.3 1 UNK -0.3858 8 C6 -0.6840 -2.4580 4.7930 C.3 1 UNK 0.1205 9 C7 -0.7080 -1.5570 6.0010 C.2 1 UNK 0.2427 10 O1 -1.3940 -1.8450 6.9590 O.2 1 UNK -0.2730 11 N 0.0330 -0.4320 6.0170 N.am 1 UNK -0.2836 12 H -0.3360 -1.0515 8.5421 H 1 UNK 0.0636 13 H1 -0.4810 0.4799 10.4028 H 1 UNK 0.0618 14 H2 -0.3214 2.8571 10.0259 H 1 UNK 0.0618 15 H3 0.0064 3.7116 7.7939 H 1 UNK 0.0618 16 H4 0.1726 2.1891 5.9284 H 1 UNK 0.0636 17 H5 -1.5295 -4.1569 4.2385 H 1 UNK 0.2100 18 H6 -1.0211 -1.9139 3.9355 H 1 UNK 0.0654 19 H7 0.3146 -2.8041 4.6260 H 1 UNK 0.0654 20 H8 0.6417 -0.2331 5.2692 H 1 UNK 0.1549 @BOND 1 8 7 1 2 8 9 1 3 9 11 am 4 9 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 7 17 1 18 8 18 1 19 8 19 1 20 11 20 1 @MOLECULE FDBF06109 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3530 -0.9050 -5.7320 O.2 1 UNK -0.2229 2 C -3.0200 0.1910 -6.1600 C.ar 1 UNK 0.4186 3 O1 -3.8730 0.2160 -7.1980 O.2 1 UNK -0.4075 4 C1 -4.3470 1.4760 -7.3250 C.ar 1 UNK 0.1581 5 C2 -3.7340 2.2320 -6.3140 C.ar 1 UNK 0.0874 6 N -2.9250 1.3800 -5.6270 N.ar 1 UNK -0.2880 7 C3 -4.0260 3.5910 -6.1940 C.ar 1 UNK -0.0332 8 C4 -4.9140 4.1800 -7.0670 C.ar 1 UNK -0.0412 9 C5 -5.5190 3.4290 -8.0650 C.ar 1 UNK 0.0446 10 C6 -5.2380 2.0830 -8.1950 C.ar 1 UNK 0.0012 11 Cl -6.6350 4.1860 -9.1580 Cl 1 UNK -0.0834 12 H -2.3616 1.6199 -4.8561 H 1 UNK 0.1721 13 H1 -3.5781 4.1532 -5.4535 H 1 UNK 0.0640 14 H2 -5.1305 5.1851 -6.9784 H 1 UNK 0.0633 15 H3 -5.6912 1.5301 -8.9393 H 1 UNK 0.0670 @BOND 1 11 9 1 2 10 9 ar 3 10 4 ar 4 9 8 ar 5 4 3 ar 6 4 5 ar 7 3 2 ar 8 8 7 ar 9 5 7 ar 10 5 6 ar 11 2 1 2 12 2 6 ar 13 6 12 1 14 7 13 1 15 8 14 1 16 10 15 1 @MOLECULE FDBF06110 14 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.0200 0.1910 -6.1600 C.ar 1 UNK 0.1831 2 O -3.8730 0.2160 -7.1980 O.2 1 UNK -0.4424 3 C1 -4.3470 1.4760 -7.3250 C.ar 1 UNK 0.1564 4 C2 -3.7340 2.2320 -6.3140 C.ar 1 UNK 0.1093 5 N -2.9250 1.3800 -5.6270 N.ar 1 UNK -0.2161 6 C3 -4.0260 3.5910 -6.1940 C.ar 1 UNK -0.0312 7 C4 -4.9140 4.1800 -7.0670 C.ar 1 UNK -0.0411 8 C5 -5.5190 3.4290 -8.0650 C.ar 1 UNK 0.0446 9 C6 -5.2380 2.0830 -8.1950 C.ar 1 UNK 0.0012 10 Cl -6.6350 4.1860 -9.1580 Cl 1 UNK -0.0834 11 H -2.5134 -0.6460 -5.8315 H 1 UNK 0.1255 12 H1 -3.5781 4.1532 -5.4535 H 1 UNK 0.0640 13 H2 -5.1305 5.1851 -6.9784 H 1 UNK 0.0633 14 H3 -5.6912 1.5301 -8.9393 H 1 UNK 0.0670 @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 8 9 ar 11 8 10 1 12 1 11 1 13 6 12 1 14 7 13 1 15 9 14 1 @MOLECULE FDBF06111 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8020 -1.8240 1.3060 C.ar 1 UNK 0.1365 2 C1 1.4610 -2.3530 2.4070 C.ar 1 UNK 0.0824 3 C2 1.5660 -3.7240 2.5560 C.ar 1 UNK -0.0385 4 C3 1.0250 -4.5670 1.6040 C.ar 1 UNK -0.0418 5 C4 0.3720 -4.0420 0.5020 C.ar 1 UNK 0.0445 6 C5 0.2600 -2.6720 0.3510 C.ar 1 UNK -0.0004 7 Cl -0.3060 -5.1040 -0.6920 Cl 1 UNK -0.0834 8 Cl1 2.1410 -1.2950 3.6040 Cl 1 UNK -0.0798 9 O 0.6930 -0.4770 1.1600 O.3 1 UNK -0.5053 10 H 2.0487 -4.1177 3.3788 H 1 UNK 0.0634 11 H1 1.1079 -5.5897 1.7147 H 1 UNK 0.0633 12 H2 -0.2261 -2.2808 -0.4710 H 1 UNK 0.0669 13 H3 0.2479 -0.1209 0.4163 H 1 UNK 0.2922 @BOND 1 7 5 1 2 6 5 ar 3 6 1 ar 4 5 4 ar 5 9 1 1 6 1 2 ar 7 4 3 ar 8 2 3 ar 9 2 8 1 10 3 10 1 11 4 11 1 12 6 12 1 13 9 13 1 @MOLECULE FDBF06112 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.6710 -6.6340 0.9680 S.3 1 UNK -0.0980 2 O 2.5780 -6.4960 -0.4430 O.3 1 UNK -0.2805 3 O1 3.8100 -6.1660 1.6760 O.3 1 UNK -0.2805 4 C 1.1460 -6.0610 1.7660 C.3 1 UNK 0.0841 5 C1 0.8020 -1.8240 1.3060 C.ar 1 UNK -0.0420 6 C2 1.4610 -2.3530 2.4070 C.ar 1 UNK 0.0414 7 C3 1.5660 -3.7240 2.5560 C.ar 1 UNK -0.0373 8 C4 1.0250 -4.5670 1.6040 C.ar 1 UNK -0.0072 9 C5 0.3720 -4.0420 0.5020 C.ar 1 UNK 0.0458 10 C6 0.2600 -2.6720 0.3510 C.ar 1 UNK -0.0417 11 Cl -0.3060 -5.1040 -0.6920 Cl 1 UNK -0.0832 12 Cl1 2.1410 -1.2950 3.6040 Cl 1 UNK -0.0835 13 H 3.4004 -6.8064 -0.8531 H 1 UNK 0.2418 14 H1 4.6156 -6.4808 1.2368 H 1 UNK 0.2418 15 H2 1.1746 -6.3057 2.8072 H 1 UNK 0.0545 16 H3 0.3038 -6.5386 1.3105 H 1 UNK 0.0545 17 H4 0.7153 -0.8014 1.1979 H 1 UNK 0.0633 18 H5 2.0487 -4.1177 3.3788 H 1 UNK 0.0636 19 H6 -0.2261 -2.2808 -0.4710 H 1 UNK 0.0633 @BOND 1 11 9 1 2 2 1 1 3 10 9 ar 4 10 5 ar 5 9 8 ar 6 1 3 1 7 1 4 1 8 5 6 ar 9 8 4 1 10 8 7 ar 11 6 7 ar 12 6 12 1 13 2 13 1 14 3 14 1 15 4 15 1 16 4 16 1 17 5 17 1 18 7 18 1 19 10 19 1 @MOLECULE FDBF06113 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6780 -8.3760 1.2340 C.3 1 UNK 0.0242 2 C1 3.2000 -9.0810 2.4720 C.3 1 UNK -0.0076 3 C2 3.3200 -10.5480 1.9970 C.3 1 UNK 0.0865 4 O 2.3780 -10.5780 0.9050 O.3 1 UNK -0.2937 5 N 2.2510 -9.2580 0.4160 N.4 1 UNK -0.2006 6 C3 2.9100 -11.5220 3.1030 C.3 1 UNK -0.0341 7 C4 4.7380 -10.8450 1.5060 C.3 1 UNK -0.0341 8 H 3.4666 -7.8136 0.7793 H 1 UNK 0.0448 9 H1 1.8858 -7.7074 1.4991 H 1 UNK 0.0448 10 H2 2.5112 -8.9934 3.2861 H 1 UNK 0.0306 11 H3 4.1198 -8.6748 2.8380 H 1 UNK 0.0306 12 H4 2.7828 -9.1808 -0.4509 H 1 UNK 0.1538 13 H5 1.9166 -11.2940 3.4288 H 1 UNK 0.0258 14 H6 3.5857 -11.4303 3.9276 H 1 UNK 0.0258 15 H7 2.9409 -12.5230 2.7262 H 1 UNK 0.0258 16 H8 5.0008 -10.1518 0.7344 H 1 UNK 0.0258 17 H9 4.7801 -11.8418 1.1194 H 1 UNK 0.0258 18 H10 5.4250 -10.7491 2.3207 H 1 UNK 0.0258 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 3 6 1 6 3 7 1 7 4 5 1 8 1 8 1 9 1 9 1 10 2 10 1 11 2 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 @MOLECULE FDBF06114 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0960 -1.6250 -7.5950 C.2 1 UNK 0.1377 2 O 3.9900 -0.4170 -7.5980 O.2 1 UNK -0.2998 3 C1 4.7590 -2.3260 -8.7520 C.3 1 UNK 0.1305 4 C2 5.8060 -1.4210 -9.3700 C.2 1 UNK 0.1504 5 C3 6.3570 -1.7940 -10.7290 C.3 1 UNK 0.0073 6 C4 5.1940 -1.9600 -11.7110 C.3 1 UNK -0.0396 7 C5 4.2340 -3.0350 -11.1940 C.3 1 UNK 0.0073 8 C6 3.7340 -2.6330 -9.8250 C.2 1 UNK 0.1504 9 O1 2.5510 -2.5580 -9.5930 O.2 1 UNK -0.2962 10 O2 6.1880 -0.4310 -8.7950 O.2 1 UNK -0.2962 11 H 3.7320 -2.1729 -6.7998 H 1 UNK 0.1038 12 H1 5.2053 -3.2275 -8.3873 H 1 UNK 0.0531 13 H2 7.0111 -1.0212 -11.0752 H 1 UNK 0.0342 14 H3 6.9033 -2.7113 -10.6578 H 1 UNK 0.0342 15 H4 4.6714 -1.0310 -11.8042 H 1 UNK 0.0273 16 H5 5.5752 -2.2542 -12.6665 H 1 UNK 0.0273 17 H6 4.7469 -3.9717 -11.1275 H 1 UNK 0.0342 18 H7 3.4070 -3.1337 -11.8657 H 1 UNK 0.0342 @BOND 1 6 7 1 2 6 5 1 3 7 8 1 4 5 4 1 5 8 9 2 6 8 3 1 7 4 10 2 8 4 3 1 9 3 1 1 10 2 1 2 11 1 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 @MOLECULE FDBF06115 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.4570 -2.4570 -4.3010 N.am 1 UNK -0.1422 2 C 2.9230 -1.7220 -5.3340 C.2 1 UNK 0.4227 3 C1 3.5760 -2.4070 -6.4620 C.2 1 UNK 0.1316 4 N1 3.6920 -3.7180 -6.4590 N.2 1 UNK -0.2046 5 C2 3.2270 -4.4480 -5.4400 C.ar 1 UNK 0.1420 6 C3 2.5980 -3.8290 -4.3370 C.ar 1 UNK 0.2270 7 C4 2.1230 -4.6110 -3.2890 C.ar 1 UNK 0.0112 8 C5 2.2670 -5.9800 -3.3330 C.ar 1 UNK -0.0541 9 C6 2.8850 -6.5930 -4.4170 C.ar 1 UNK -0.0411 10 C7 3.3610 -5.8510 -5.4580 C.ar 1 UNK 0.0703 11 Cl 4.1300 -6.6340 -6.8030 Cl 1 UNK -0.0813 12 O 2.8120 -0.5100 -5.3290 O.2 1 UNK -0.2133 13 H 2.0228 -2.0198 -3.5331 H 1 UNK 0.4475 14 H1 3.9430 -1.8587 -7.2555 H 1 UNK 0.0906 15 H2 1.6632 -4.1657 -2.4795 H 1 UNK 0.0684 16 H3 1.9127 -6.5564 -2.5537 H 1 UNK 0.0620 17 H4 2.9847 -7.6200 -4.4343 H 1 UNK 0.0633 @BOND 1 1 2 am 2 1 6 1 3 2 3 1 4 2 12 2 5 3 4 2 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 10 11 1 14 1 13 1 15 3 14 1 16 7 15 1 17 8 16 1 18 9 17 1 @MOLECULE FDBF06116 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7590 -2.3260 -8.7520 C.3 1 UNK 0.0643 2 C1 5.8060 -1.4210 -9.3700 C.2 1 UNK 0.1404 3 C2 6.3570 -1.7940 -10.7290 C.3 1 UNK 0.0066 4 C3 5.1940 -1.9600 -11.7110 C.3 1 UNK -0.0397 5 C4 4.2340 -3.0350 -11.1940 C.3 1 UNK 0.0066 6 C5 3.7340 -2.6330 -9.8250 C.2 1 UNK 0.1404 7 O 2.5510 -2.5580 -9.5930 O.2 1 UNK -0.2970 8 O1 6.1880 -0.4310 -8.7950 O.2 1 UNK -0.2970 9 H 4.2887 -1.8314 -7.9279 H 1 UNK 0.0419 10 H1 5.2063 -3.2274 -8.3883 H 1 UNK 0.0419 11 H2 6.8988 -2.7138 -10.6561 H 1 UNK 0.0342 12 H3 7.0151 -1.0247 -11.0754 H 1 UNK 0.0342 13 H4 5.5745 -2.2526 -12.6673 H 1 UNK 0.0273 14 H5 4.6710 -1.0310 -11.8023 H 1 UNK 0.0273 15 H6 4.7469 -3.9717 -11.1275 H 1 UNK 0.0342 16 H7 3.4070 -3.1337 -11.8657 H 1 UNK 0.0342 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 8 2 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 2 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 @MOLECULE FDBF06117 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.1010 0.0980 -1.2340 N.am 1 UNK -0.2880 2 C 1.6800 1.3150 -1.2040 C.2 1 UNK 0.2041 3 O 1.7780 1.9670 -2.2250 O.2 1 UNK -0.2792 4 C1 1.2940 -0.7410 -2.3380 C.ar 1 UNK 0.0347 5 C2 2.1850 -0.3800 -3.3390 C.ar 1 UNK -0.0193 6 C3 2.3770 -1.2120 -4.4260 C.ar 1 UNK 0.0778 7 C4 1.6720 -2.4010 -4.5210 C.ar 1 UNK 0.1417 8 C5 0.7780 -2.7600 -3.5260 C.ar 1 UNK -0.0232 9 C6 0.5880 -1.9340 -2.4360 C.ar 1 UNK -0.0377 10 F 1.8570 -3.2120 -5.5860 F 1 UNK -0.2040 11 Cl 3.4960 -0.7650 -5.6740 Cl 1 UNK -0.0805 12 H 0.5428 -0.2006 -0.4800 H 1 UNK 0.1545 13 H1 2.0401 1.6931 -0.3139 H 1 UNK 0.1255 14 H2 2.7041 0.5094 -3.2718 H 1 UNK 0.0652 15 H3 0.2534 -3.6457 -3.5993 H 1 UNK 0.0647 16 H4 -0.0778 -2.2024 -1.6946 H 1 UNK 0.0637 @BOND 1 11 6 1 2 10 7 1 3 7 6 ar 4 7 8 ar 5 6 5 ar 6 8 9 ar 7 5 4 ar 8 9 4 ar 9 4 1 1 10 3 2 2 11 1 2 am 12 1 12 1 13 2 13 1 14 5 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF06118 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2940 -0.7410 -2.3380 C.ar 1 UNK -0.0602 2 C1 2.1850 -0.3800 -3.3390 C.ar 1 UNK -0.0406 3 C2 2.3770 -1.2120 -4.4260 C.ar 1 UNK 0.0761 4 C3 1.6720 -2.4010 -4.5210 C.ar 1 UNK 0.1416 5 C4 0.7780 -2.7600 -3.5260 C.ar 1 UNK -0.0250 6 C5 0.5880 -1.9340 -2.4360 C.ar 1 UNK -0.0590 7 F 1.8570 -3.2120 -5.5860 F 1 UNK -0.2040 8 Cl 3.4960 -0.7650 -5.6740 Cl 1 UNK -0.0806 9 H 1.1559 -0.1244 -1.5221 H 1 UNK 0.0618 10 H1 2.7041 0.5094 -3.2718 H 1 UNK 0.0633 11 H2 0.2534 -3.6457 -3.5993 H 1 UNK 0.0647 12 H3 -0.0778 -2.2024 -1.6946 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 4 7 1 8 5 6 ar 9 1 9 1 10 2 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF06119 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6120 0.8700 -7.0330 C.ar 1 UNK 0.0392 2 N 2.2830 -0.3680 -6.7230 N.ar 1 UNK -0.2627 3 C1 1.7990 -1.2040 -7.6220 C.ar 1 UNK 0.0276 4 C2 1.6300 -0.8090 -8.9350 C.ar 1 UNK -0.0431 5 C3 1.9710 0.4850 -9.3000 C.ar 1 UNK -0.0472 6 C4 2.4700 1.3360 -8.3270 C.ar 1 UNK 0.0728 7 C5 2.8540 2.7510 -8.6740 C.3 1 UNK 0.4188 8 F 2.4350 3.0420 -9.9770 F 1 UNK -0.1658 9 F1 2.2410 3.6340 -7.7790 F 1 UNK -0.1658 10 F2 4.2440 2.8920 -8.5900 F 1 UNK -0.1658 11 H 2.9797 1.4986 -6.3018 H 1 UNK 0.0835 12 H1 1.5439 -2.1637 -7.3411 H 1 UNK 0.0829 13 H2 1.2550 -1.4680 -9.6351 H 1 UNK 0.0633 14 H3 1.8557 0.8065 -10.2738 H 1 UNK 0.0624 @BOND 1 8 7 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 7 10 1 6 7 6 1 7 7 9 1 8 6 1 ar 9 3 2 ar 10 1 2 ar 11 1 11 1 12 3 12 1 13 4 13 1 14 5 14 1 @MOLECULE FDBF06121 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6670 -6.9460 1.9720 C.ar 1 UNK 0.1175 2 C1 2.9330 -6.7160 2.4980 C.ar 1 UNK 0.1484 3 C2 3.1670 -6.9170 3.8460 C.ar 1 UNK -0.0244 4 C3 2.1460 -7.3570 4.6690 C.ar 1 UNK -0.0562 5 C4 0.8870 -7.5930 4.1480 C.ar 1 UNK -0.0244 6 C5 0.6440 -7.3880 2.8020 C.ar 1 UNK 0.1484 7 F -0.5870 -7.6170 2.2940 F 1 UNK -0.2034 8 F1 3.9310 -6.2860 1.6950 F 1 UNK -0.2034 9 S 0.2680 -5.6550 0.1290 S.3 1 UNK -0.0059 10 O -0.9140 -5.9880 0.8430 O.3 1 UNK -0.2642 11 O1 0.3310 -5.6030 -1.2900 O.3 1 UNK -0.2642 12 N 1.4250 -6.7380 0.6090 N.pl3 1 UNK -0.2196 13 H 4.1046 -6.7385 4.2385 H 1 UNK 0.0647 14 H1 2.3242 -7.5095 5.6740 H 1 UNK 0.0619 15 H2 0.1277 -7.9225 4.7644 H 1 UNK 0.0647 16 H3 -1.6251 -5.3772 0.5939 H 1 UNK 0.2435 17 H4 1.2280 -5.3569 -1.5650 H 1 UNK 0.2435 18 H5 1.9428 -7.2357 -0.0643 H 1 UNK 0.1732 @BOND 1 11 9 1 2 9 12 1 3 9 10 1 4 12 1 1 5 8 2 1 6 1 2 ar 7 1 6 ar 8 7 6 1 9 2 3 ar 10 6 5 ar 11 3 4 ar 12 5 4 ar 13 3 13 1 14 4 14 1 15 5 15 1 16 10 16 1 17 11 17 1 18 12 18 1 @MOLECULE FDBF06123 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7850 0.0650 -1.8590 C.ar 1 UNK 0.1733 2 C1 2.1390 -0.2320 -1.8170 C.ar 1 UNK 0.1662 3 C2 2.5740 -1.5280 -2.0920 C.ar 1 UNK -0.0227 4 C3 1.6450 -2.5150 -2.4180 C.ar 1 UNK -0.0574 5 C4 0.3000 -2.2100 -2.4630 C.ar 1 UNK -0.0397 6 C5 -0.1320 -0.9250 -2.1850 C.ar 1 UNK 0.0854 7 Cl -1.8260 -0.5490 -2.2440 Cl 1 UNK -0.0797 8 F 3.0340 0.7300 -1.5000 F 1 UNK -0.2016 9 C6 0.2570 2.2300 -2.6900 C.3 1 UNK 0.0790 10 O 0.3570 1.3270 -1.5870 O.3 1 UNK -0.4908 11 H 3.5799 -1.7556 -2.0543 H 1 UNK 0.0647 12 H1 1.9634 -3.4744 -2.6258 H 1 UNK 0.0619 13 H2 -0.3858 -2.9423 -2.7047 H 1 UNK 0.0633 14 H3 -0.0883 3.1811 -2.3421 H 1 UNK 0.0660 15 H4 -0.4340 1.8406 -3.4082 H 1 UNK 0.0660 16 H5 1.2184 2.3444 -3.1456 H 1 UNK 0.0660 @BOND 1 9 10 1 2 5 4 ar 3 5 6 ar 4 4 3 ar 5 7 6 1 6 6 1 ar 7 3 2 ar 8 1 2 ar 9 1 10 1 10 2 8 1 11 3 11 1 12 4 12 1 13 5 13 1 14 9 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF06124 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.1590 -0.8240 0.8110 O.2 1 UNK -0.2734 2 C 8.9110 3.8270 -0.5970 C.3 1 UNK 0.4183 3 F 8.9250 3.9570 -1.9900 F 1 UNK -0.1659 4 F1 8.2410 4.9190 -0.0340 F 1 UNK -0.1659 5 F2 10.2250 3.7890 -0.1190 F 1 UNK -0.1659 6 C1 6.8480 0.2930 0.4690 C.2 1 UNK 0.2399 7 N 6.2060 1.4410 0.3290 N.am 1 UNK -0.1880 8 C2 6.8380 2.5520 0.0010 C.2 1 UNK 0.0316 9 C3 8.2010 2.5530 -0.2180 C.2 1 UNK 0.0671 10 C4 8.9100 1.3670 -0.0870 C.2 1 UNK -0.0624 11 C5 8.2200 0.2200 0.2630 C.3 1 UNK 0.0450 12 H 6.3064 3.4316 -0.0930 H 1 UNK 0.0808 13 H1 9.9292 1.3413 -0.2471 H 1 UNK 0.0583 14 H2 8.6542 -0.1415 1.1717 H 1 UNK 0.0402 15 H3 8.3160 -0.4085 -0.5976 H 1 UNK 0.0402 @BOND 1 3 2 1 2 2 9 1 3 2 5 1 4 2 4 1 5 9 10 2 6 9 8 1 7 10 11 1 8 8 7 2 9 11 6 1 10 7 6 1 11 6 1 2 12 8 12 1 13 10 13 1 14 11 14 1 15 11 15 1 @MOLECULE FDBF06125 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.1590 -0.8240 0.8110 O.3 1 UNK -0.4380 2 C 2.0450 -0.5740 1.0340 C.ar 1 UNK 0.1171 3 C1 2.7980 -0.6620 2.1960 C.ar 1 UNK -0.0167 4 C2 4.1740 -0.7510 2.1210 C.ar 1 UNK -0.0158 5 C3 4.8040 -0.7410 0.8850 C.ar 1 UNK 0.1306 6 C4 4.0510 -0.6480 -0.2760 C.ar 1 UNK -0.0158 7 C5 2.6740 -0.5640 -0.2020 C.ar 1 UNK -0.0167 8 O1 0.6890 -0.4910 1.1080 O.3 1 UNK -0.5068 9 C6 6.8480 0.2930 0.4690 C.ar 1 UNK 0.2204 10 N 6.2060 1.4410 0.3290 N.ar 1 UNK -0.2210 11 C7 6.8380 2.5520 0.0010 C.ar 1 UNK 0.0314 12 C8 8.2010 2.5530 -0.2180 C.ar 1 UNK -0.0434 13 C9 8.9100 1.3670 -0.0870 C.ar 1 UNK -0.0553 14 C10 8.2200 0.2200 0.2630 C.ar 1 UNK 0.0004 15 H 2.3300 -0.6609 3.1158 H 1 UNK 0.0655 16 H1 4.7339 -0.8250 2.9847 H 1 UNK 0.0655 17 H2 4.5195 -0.6415 -1.1955 H 1 UNK 0.0655 18 H3 2.1138 -0.4939 -1.0659 H 1 UNK 0.0655 19 H4 0.1798 -0.4315 0.3237 H 1 UNK 0.2921 20 H5 6.3064 3.4316 -0.0930 H 1 UNK 0.0831 21 H6 8.6873 3.4258 -0.4762 H 1 UNK 0.0633 22 H7 9.9292 1.3413 -0.2471 H 1 UNK 0.0620 23 H8 8.7178 -0.6777 0.3696 H 1 UNK 0.0671 @BOND 1 6 7 ar 2 6 5 ar 3 12 13 ar 4 12 11 ar 5 7 2 ar 6 13 14 ar 7 11 10 ar 8 14 9 ar 9 10 9 ar 10 9 1 1 11 1 5 1 12 5 4 ar 13 2 8 1 14 2 3 ar 15 4 3 ar 16 3 15 1 17 4 16 1 18 6 17 1 19 7 18 1 20 8 19 1 21 11 20 1 22 12 21 1 23 13 22 1 24 14 23 1 @MOLECULE FDBF06129 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1060 -6.5430 2.1190 O.3 1 UNK -0.3078 2 C -0.7680 -6.8670 3.2020 C.3 1 UNK 0.5218 3 F -0.4340 -8.1280 3.7090 F 1 UNK -0.1442 4 F1 -0.6340 -5.9080 4.2120 F 1 UNK -0.1442 5 F2 -2.0900 -6.8830 2.7460 F 1 UNK -0.1442 6 H 0.0133 -7.2077 1.4187 H 1 UNK 0.2186 @BOND 1 1 2 1 2 5 2 1 3 2 3 1 4 2 4 1 5 1 6 1 @MOLECULE FDBF06130 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1060 -6.5430 2.1190 O.3 1 UNK -0.4057 2 C 0.9150 -7.1200 -0.0420 C.ar 1 UNK -0.0196 3 C1 0.0990 -7.3800 1.0490 C.ar 1 UNK 0.1300 4 C2 -0.7320 -8.4920 1.0420 C.ar 1 UNK -0.0196 5 C3 -0.7360 -9.3420 -0.0470 C.ar 1 UNK -0.0583 6 C4 0.0820 -9.0830 -1.1310 C.ar 1 UNK -0.0615 7 C5 0.9070 -7.9740 -1.1290 C.ar 1 UNK -0.0583 8 C6 -0.7680 -6.8670 3.2020 C.3 1 UNK 0.5752 9 F -0.4340 -8.1280 3.7090 F 1 UNK -0.1328 10 F1 -0.6340 -5.9080 4.2120 F 1 UNK -0.1328 11 F2 -2.0900 -6.8830 2.7460 F 1 UNK -0.1328 12 H 1.5277 -6.2896 -0.0423 H 1 UNK 0.0654 13 H1 -1.3459 -8.6834 1.8492 H 1 UNK 0.0654 14 H2 -1.3503 -10.1712 -0.0513 H 1 UNK 0.0619 15 H3 0.0766 -9.7192 -1.9436 H 1 UNK 0.0618 16 H4 1.5172 -7.7835 -1.9392 H 1 UNK 0.0619 @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 1 1 8 1 8 1 9 11 8 1 10 8 9 1 11 8 10 1 12 2 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 @MOLECULE FDBF06131 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1060 -6.5430 2.1190 O.3 1 UNK -0.4038 2 C 0.9150 -7.1200 -0.0420 C.ar 1 UNK 0.1223 3 C1 0.0990 -7.3800 1.0490 C.ar 1 UNK 0.1543 4 C2 -0.7320 -8.4920 1.0420 C.ar 1 UNK -0.0177 5 C3 -0.7360 -9.3420 -0.0470 C.ar 1 UNK -0.0582 6 C4 0.0820 -9.0830 -1.1310 C.ar 1 UNK -0.0597 7 C5 0.9070 -7.9740 -1.1290 C.ar 1 UNK -0.0337 8 S 1.9660 -5.7060 -0.0400 S.3 1 UNK -0.0648 9 O1 2.6360 -5.7020 -1.2930 O.3 1 UNK -0.2764 10 O2 2.6490 -5.7160 1.2060 O.3 1 UNK -0.2764 11 C6 -0.7680 -6.8670 3.2020 C.3 1 UNK 0.5753 12 F -0.4340 -8.1280 3.7090 F 1 UNK -0.1328 13 F1 -0.6340 -5.9080 4.2120 F 1 UNK -0.1328 14 F2 -2.0900 -6.8830 2.7460 F 1 UNK -0.1328 15 H -1.3459 -8.6834 1.8492 H 1 UNK 0.0655 16 H1 -1.3503 -10.1712 -0.0513 H 1 UNK 0.0619 17 H2 0.0766 -9.7192 -1.9436 H 1 UNK 0.0618 18 H3 1.5172 -7.7835 -1.9392 H 1 UNK 0.0638 19 H4 1.9820 -5.6951 -2.0093 H 1 UNK 0.2421 20 H5 3.2438 -4.9513 1.2548 H 1 UNK 0.2421 @BOND 1 9 8 1 2 6 7 ar 3 6 5 ar 4 7 2 ar 5 5 4 ar 6 2 8 1 7 2 3 ar 8 8 10 1 9 4 3 ar 10 3 1 1 11 1 11 1 12 14 11 1 13 11 12 1 14 11 13 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 @MOLECULE FDBF06132 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4970 1.5660 0.0200 C.3 1 UNK -0.0306 2 C1 -0.3520 0.0460 0.1150 C.3 1 UNK 0.1320 3 F -1.6210 -0.5410 0.1560 F 1 UNK -0.2423 4 C2 0.4170 -0.3150 1.3880 C.3 1 UNK 0.1228 5 O 1.7520 0.2540 1.3240 O.3 1 UNK -0.4639 6 C3 1.9520 1.4120 1.9730 C.2 1 UNK 0.2943 7 O1 1.0570 1.9070 2.6160 O.2 1 UNK -0.2546 8 H -1.0347 1.8181 -0.8701 H 1 UNK 0.0258 9 H1 0.4735 2.0157 -0.0101 H 1 UNK 0.0258 10 H2 -1.0312 1.9274 0.8738 H 1 UNK 0.0258 11 H3 0.1819 -0.3153 -0.7390 H 1 UNK 0.0683 12 H4 0.4865 -1.3793 1.4732 H 1 UNK 0.0726 13 H5 -0.0980 0.0777 2.2397 H 1 UNK 0.0726 14 H6 2.8706 1.8795 1.9226 H 1 UNK 0.1512 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 4 1 5 5 6 1 6 6 7 2 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 6 14 1 @MOLECULE FDBF06133 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4170 -0.3150 1.3880 C.3 1 UNK 0.1339 2 O 1.7520 0.2540 1.3240 O.3 1 UNK -0.4605 3 C1 1.9520 1.4120 1.9730 C.2 1 UNK 0.2946 4 O1 1.0570 1.9070 2.6160 O.2 1 UNK -0.2546 5 C2 0.5150 -1.8130 1.5080 C.ar 1 UNK 0.0785 6 N 1.1690 -2.4990 0.5900 N.ar 1 UNK -0.2565 7 C3 1.2850 -3.8110 0.6570 C.ar 1 UNK 0.0280 8 C4 0.7110 -4.5200 1.6950 C.ar 1 UNK -0.0436 9 C5 0.0110 -3.8330 2.6760 C.ar 1 UNK -0.0585 10 C6 -0.0850 -2.4540 2.5750 C.ar 1 UNK -0.0370 11 H -0.1212 -0.0629 0.4982 H 1 UNK 0.0764 12 H1 -0.0978 0.0781 2.2397 H 1 UNK 0.0764 13 H2 2.8706 1.8795 1.9226 H 1 UNK 0.1512 14 H3 1.8108 -4.3143 -0.0746 H 1 UNK 0.0829 15 H4 0.8019 -5.5470 1.7398 H 1 UNK 0.0633 16 H5 -0.4279 -4.3368 3.4625 H 1 UNK 0.0619 17 H6 -0.5983 -1.9126 3.2880 H 1 UNK 0.0637 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 2 1 1 5 2 3 1 6 1 5 1 7 5 10 ar 8 8 9 ar 9 3 4 2 10 10 9 ar 11 1 11 1 12 1 12 1 13 3 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 10 17 1 @MOLECULE FDBF06134 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2940 2.0940 1.9010 C.3 1 UNK 0.0332 2 C1 0.4170 -0.3150 1.3880 C.3 1 UNK 0.0816 3 O 1.7520 0.2540 1.3240 O.3 1 UNK -0.4681 4 C2 1.9520 1.4120 1.9730 C.2 1 UNK 0.3037 5 O1 1.0570 1.9070 2.6160 O.2 1 UNK -0.2512 6 H 3.9562 1.5149 1.2919 H 1 UNK 0.0342 7 H1 3.7020 2.1834 2.8861 H 1 UNK 0.0342 8 H2 3.1766 3.0680 1.4739 H 1 UNK 0.0342 9 H3 0.3923 -1.2300 0.8339 H 1 UNK 0.0661 10 H4 -0.2852 0.3749 0.9687 H 1 UNK 0.0661 11 H5 0.1605 -0.5090 2.4085 H 1 UNK 0.0661 @BOND 1 3 2 1 2 3 4 1 3 1 4 1 4 4 5 2 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 @MOLECULE FDBF06135 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2940 2.0940 1.9010 C.3 1 UNK 0.0332 2 C1 0.4170 -0.3150 1.3880 C.3 1 UNK 0.1342 3 O 1.7520 0.2540 1.3240 O.3 1 UNK -0.4585 4 C2 1.9520 1.4120 1.9730 C.2 1 UNK 0.3043 5 O1 1.0570 1.9070 2.6160 O.2 1 UNK -0.2512 6 C3 0.5150 -1.8130 1.5080 C.ar 1 UNK 0.0785 7 N 1.1690 -2.4990 0.5900 N.ar 1 UNK -0.2565 8 C4 1.2850 -3.8110 0.6570 C.ar 1 UNK 0.0280 9 C5 0.7110 -4.5200 1.6950 C.ar 1 UNK -0.0436 10 C6 0.0110 -3.8330 2.6760 C.ar 1 UNK -0.0585 11 C7 -0.0850 -2.4540 2.5750 C.ar 1 UNK -0.0370 12 H 3.9562 1.5149 1.2919 H 1 UNK 0.0342 13 H1 3.7020 2.1834 2.8861 H 1 UNK 0.0342 14 H2 3.1766 3.0680 1.4739 H 1 UNK 0.0342 15 H3 -0.1212 -0.0629 0.4982 H 1 UNK 0.0764 16 H4 -0.0978 0.0781 2.2397 H 1 UNK 0.0764 17 H5 1.8108 -4.3143 -0.0746 H 1 UNK 0.0829 18 H6 0.8019 -5.5470 1.7398 H 1 UNK 0.0633 19 H7 -0.4279 -4.3368 3.4625 H 1 UNK 0.0619 20 H8 -0.5983 -1.9126 3.2880 H 1 UNK 0.0637 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 3 2 1 5 3 4 1 6 2 6 1 7 6 11 ar 8 9 10 ar 9 1 4 1 10 4 5 2 11 11 10 ar 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 10 19 1 20 11 20 1 @MOLECULE FDBF06136 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2940 2.0940 1.9010 C.3 1 UNK 0.1440 2 O 3.2970 3.2340 2.7620 O.3 1 UNK -0.3718 3 C1 4.4890 4.0180 2.6850 C.3 1 UNK 0.0372 4 C2 0.4170 -0.3150 1.3880 C.3 1 UNK 0.0817 5 O1 1.7520 0.2540 1.3240 O.3 1 UNK -0.4663 6 C3 1.9520 1.4120 1.9730 C.2 1 UNK 0.3329 7 O2 1.0570 1.9070 2.6160 O.2 1 UNK -0.2482 8 H 3.4814 2.4066 0.8950 H 1 UNK 0.0676 9 H1 4.0574 1.4115 2.2111 H 1 UNK 0.0676 10 H2 4.4137 4.8483 3.3557 H 1 UNK 0.0524 11 H3 4.6155 4.3774 1.6852 H 1 UNK 0.0524 12 H4 5.3304 3.4154 2.9565 H 1 UNK 0.0524 13 H5 0.3923 -1.2300 0.8339 H 1 UNK 0.0661 14 H6 -0.2852 0.3749 0.9687 H 1 UNK 0.0661 15 H7 0.1605 -0.5090 2.4085 H 1 UNK 0.0661 @BOND 1 5 4 1 2 5 6 1 3 1 6 1 4 1 2 1 5 6 7 2 6 3 2 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 @MOLECULE FDBF06137 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.2940 2.0940 1.9010 C.3 1 UNK 0.0332 2 C1 -0.4970 1.5660 0.0200 C.3 1 UNK -0.0306 3 C2 -0.3520 0.0460 0.1150 C.3 1 UNK 0.1321 4 F -1.6210 -0.5410 0.1560 F 1 UNK -0.2423 5 C3 0.4170 -0.3150 1.3880 C.3 1 UNK 0.1231 6 O 1.7520 0.2540 1.3240 O.3 1 UNK -0.4619 7 C4 1.9520 1.4120 1.9730 C.2 1 UNK 0.3040 8 O1 1.0570 1.9070 2.6160 O.2 1 UNK -0.2512 9 H 3.9562 1.5149 1.2919 H 1 UNK 0.0342 10 H1 3.7020 2.1834 2.8861 H 1 UNK 0.0342 11 H2 3.1766 3.0680 1.4739 H 1 UNK 0.0342 12 H3 -1.0347 1.8181 -0.8701 H 1 UNK 0.0258 13 H4 0.4735 2.0157 -0.0101 H 1 UNK 0.0258 14 H5 -1.0312 1.9274 0.8738 H 1 UNK 0.0258 15 H6 0.1819 -0.3153 -0.7390 H 1 UNK 0.0683 16 H7 0.4865 -1.3793 1.4732 H 1 UNK 0.0726 17 H8 -0.0980 0.0777 2.2397 H 1 UNK 0.0726 @BOND 1 2 3 1 2 3 4 1 3 3 5 1 4 6 5 1 5 6 7 1 6 1 7 1 7 7 8 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 3 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF06138 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4970 1.5660 0.0200 C.3 1 UNK -0.0367 2 C1 -0.3520 0.0460 0.1150 C.3 1 UNK 0.0874 3 F -1.6210 -0.5410 0.1560 F 1 UNK -0.2494 4 H 0.4735 2.0156 -0.0114 H 1 UNK 0.0254 5 H1 -1.0301 1.9275 0.8744 H 1 UNK 0.0254 6 H2 -1.0358 1.8180 -0.8695 H 1 UNK 0.0254 7 H3 0.1867 -0.2061 1.0045 H 1 UNK 0.0612 8 H4 0.1813 -0.3158 -0.7391 H 1 UNK 0.0612 @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 @MOLECULE FDBF06139 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3530 -0.5090 -0.0960 N.am 1 UNK -0.2881 2 C -2.1210 -0.3720 1.0030 C.2 1 UNK 0.2041 3 O -3.2170 -0.8890 1.0450 O.2 1 UNK -0.2792 4 C1 -1.8700 -1.1350 -1.2380 C.ar 1 UNK 0.0333 5 C2 -3.2180 -1.4610 -1.3020 C.ar 1 UNK -0.0378 6 C3 -3.7270 -2.0730 -2.4300 C.ar 1 UNK -0.0247 7 C4 -2.8910 -2.3720 -3.4930 C.ar 1 UNK 0.1235 8 C5 -1.5450 -2.0530 -3.4290 C.ar 1 UNK -0.0247 9 C6 -1.0340 -1.4350 -2.3040 C.ar 1 UNK -0.0378 10 F -3.3890 -2.9750 -4.5940 F 1 UNK -0.2055 11 H -0.4290 -0.1693 -0.0964 H 1 UNK 0.1545 12 H1 -1.7763 0.1729 1.8088 H 1 UNK 0.1255 13 H2 -3.8394 -1.2459 -0.5066 H 1 UNK 0.0637 14 H3 -4.7306 -2.3077 -2.4811 H 1 UNK 0.0647 15 H4 -0.9235 -2.2769 -4.2218 H 1 UNK 0.0647 16 H5 -0.0310 -1.1966 -2.2565 H 1 UNK 0.0637 @BOND 1 10 7 1 2 7 8 ar 3 7 6 ar 4 8 9 ar 5 6 5 ar 6 9 4 ar 7 5 4 ar 8 4 1 1 9 1 2 am 10 2 3 2 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 FDBF06140 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9970 -1.1780 -0.2020 C.3 1 UNK -0.0463 2 C1 0.0220 -0.0030 -0.0970 C.3 1 UNK 0.0252 3 C2 0.2200 0.9330 -1.2910 C.3 1 UNK -0.0463 4 N -1.3530 -0.5090 -0.0960 N.am 1 UNK -0.2714 5 C3 -2.1210 -0.3720 1.0030 C.2 1 UNK 0.2069 6 O -3.2170 -0.8890 1.0450 O.2 1 UNK -0.2790 7 C4 -1.8700 -1.1350 -1.2380 C.ar 1 UNK 0.0365 8 C5 -3.2180 -1.4610 -1.3020 C.ar 1 UNK -0.0376 9 C6 -3.7270 -2.0730 -2.4300 C.ar 1 UNK -0.0247 10 C7 -2.8910 -2.3720 -3.4930 C.ar 1 UNK 0.1235 11 C8 -1.5450 -2.0530 -3.4290 C.ar 1 UNK -0.0247 12 C9 -1.0340 -1.4350 -2.3040 C.ar 1 UNK -0.0376 13 F -3.3890 -2.9750 -4.5940 F 1 UNK -0.2055 14 H 2.0014 -0.8091 -0.2028 H 1 UNK 0.0248 15 H1 0.8132 -1.7140 -1.1097 H 1 UNK 0.0248 16 H2 0.8581 -1.8325 0.6330 H 1 UNK 0.0248 17 H3 0.2060 0.5333 0.8104 H 1 UNK 0.0499 18 H4 0.0361 0.3971 -2.1987 H 1 UNK 0.0248 19 H5 1.2243 1.3023 -1.2920 H 1 UNK 0.0248 20 H6 -0.4619 1.7543 -1.2173 H 1 UNK 0.0248 21 H7 -1.7763 0.1729 1.8088 H 1 UNK 0.1257 22 H8 -3.8394 -1.2459 -0.5066 H 1 UNK 0.0637 23 H9 -4.7306 -2.3077 -2.4811 H 1 UNK 0.0647 24 H10 -0.9235 -2.2769 -4.2218 H 1 UNK 0.0647 25 H11 -0.0310 -1.1966 -2.2565 H 1 UNK 0.0637 @BOND 1 13 10 1 2 10 11 ar 3 10 9 ar 4 11 12 ar 5 9 8 ar 6 12 7 ar 7 8 7 ar 8 3 2 1 9 7 4 1 10 1 2 1 11 2 4 1 12 4 5 am 13 5 6 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 3 20 1 21 5 21 1 22 8 22 1 23 9 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBF06141 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3530 -0.5090 -0.0960 N.am 1 UNK -0.2857 2 C -2.1210 -0.3720 1.0030 C.2 1 UNK 0.2141 3 O -3.2170 -0.8890 1.0450 O.2 1 UNK -0.2758 4 C1 -1.8700 -1.1350 -1.2380 C.ar 1 UNK 0.0335 5 C2 -3.2180 -1.4610 -1.3020 C.ar 1 UNK -0.0378 6 C3 -3.7270 -2.0730 -2.4300 C.ar 1 UNK -0.0247 7 C4 -2.8910 -2.3720 -3.4930 C.ar 1 UNK 0.1235 8 C5 -1.5450 -2.0530 -3.4290 C.ar 1 UNK -0.0247 9 C6 -1.0340 -1.4350 -2.3040 C.ar 1 UNK -0.0378 10 F -3.3890 -2.9750 -4.5940 F 1 UNK -0.2055 11 C7 -1.6170 0.4240 2.1790 C.3 1 UNK 0.0125 12 H -0.4290 -0.1693 -0.0964 H 1 UNK 0.1548 13 H1 -3.8394 -1.2459 -0.5066 H 1 UNK 0.0637 14 H2 -4.7306 -2.3077 -2.4811 H 1 UNK 0.0647 15 H3 -0.9235 -2.2769 -4.2218 H 1 UNK 0.0647 16 H4 -0.0310 -1.1966 -2.2565 H 1 UNK 0.0637 17 H5 -0.6395 0.8012 1.9618 H 1 UNK 0.0323 18 H6 -1.5725 -0.2055 3.0431 H 1 UNK 0.0323 19 H7 -2.2811 1.2416 2.3672 H 1 UNK 0.0323 @BOND 1 10 7 1 2 7 8 ar 3 7 6 ar 4 8 9 ar 5 6 5 ar 6 9 4 ar 7 5 4 ar 8 4 1 1 9 1 2 am 10 2 3 2 11 2 11 1 12 1 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 9 16 1 17 11 17 1 18 11 18 1 19 11 19 1 @MOLECULE FDBF06142 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9970 -1.1780 -0.2020 C.3 1 UNK -0.0463 2 C1 0.0220 -0.0030 -0.0970 C.3 1 UNK 0.0254 3 C2 0.2200 0.9330 -1.2910 C.3 1 UNK -0.0463 4 N -1.3530 -0.5090 -0.0960 N.am 1 UNK -0.2691 5 C3 -2.1210 -0.3720 1.0030 C.2 1 UNK 0.2169 6 O -3.2170 -0.8890 1.0450 O.2 1 UNK -0.2756 7 C4 -1.8700 -1.1350 -1.2380 C.ar 1 UNK 0.0367 8 C5 -3.2180 -1.4610 -1.3020 C.ar 1 UNK -0.0376 9 C6 -3.7270 -2.0730 -2.4300 C.ar 1 UNK -0.0247 10 C7 -2.8910 -2.3720 -3.4930 C.ar 1 UNK 0.1235 11 C8 -1.5450 -2.0530 -3.4290 C.ar 1 UNK -0.0247 12 C9 -1.0340 -1.4350 -2.3040 C.ar 1 UNK -0.0376 13 F -3.3890 -2.9750 -4.5940 F 1 UNK -0.2055 14 C10 -1.6170 0.4240 2.1790 C.3 1 UNK 0.0127 15 H 2.0014 -0.8091 -0.2028 H 1 UNK 0.0248 16 H1 0.8132 -1.7140 -1.1097 H 1 UNK 0.0248 17 H2 0.8581 -1.8325 0.6330 H 1 UNK 0.0248 18 H3 0.2060 0.5333 0.8104 H 1 UNK 0.0499 19 H4 0.0361 0.3971 -2.1987 H 1 UNK 0.0248 20 H5 1.2243 1.3023 -1.2920 H 1 UNK 0.0248 21 H6 -0.4619 1.7543 -1.2173 H 1 UNK 0.0248 22 H7 -3.8394 -1.2459 -0.5066 H 1 UNK 0.0637 23 H8 -4.7306 -2.3077 -2.4811 H 1 UNK 0.0647 24 H9 -0.9235 -2.2769 -4.2218 H 1 UNK 0.0647 25 H10 -0.0310 -1.1966 -2.2565 H 1 UNK 0.0637 26 H11 -0.6395 0.8012 1.9618 H 1 UNK 0.0323 27 H12 -1.5725 -0.2055 3.0431 H 1 UNK 0.0323 28 H13 -2.2811 1.2416 2.3672 H 1 UNK 0.0323 @BOND 1 13 10 1 2 10 11 ar 3 10 9 ar 4 11 12 ar 5 9 8 ar 6 12 7 ar 7 8 7 ar 8 3 2 1 9 7 4 1 10 1 2 1 11 2 4 1 12 4 5 am 13 5 6 2 14 5 14 1 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 3 21 1 22 8 22 1 23 9 23 1 24 11 24 1 25 12 25 1 26 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE FDBF06143 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6480 0.5210 3.1650 O.3 1 UNK -0.3858 2 N -1.3530 -0.5090 -0.0960 N.am 1 UNK -0.2836 3 C -2.1210 -0.3720 1.0030 C.2 1 UNK 0.2427 4 O1 -3.2170 -0.8890 1.0450 O.2 1 UNK -0.2730 5 C1 -1.8700 -1.1350 -1.2380 C.ar 1 UNK 0.0336 6 C2 -3.2180 -1.4610 -1.3020 C.ar 1 UNK -0.0378 7 C3 -3.7270 -2.0730 -2.4300 C.ar 1 UNK -0.0247 8 C4 -2.8910 -2.3720 -3.4930 C.ar 1 UNK 0.1235 9 C5 -1.5450 -2.0530 -3.4290 C.ar 1 UNK -0.0247 10 C6 -1.0340 -1.4350 -2.3040 C.ar 1 UNK -0.0378 11 F -3.3890 -2.9750 -4.5940 F 1 UNK -0.2055 12 C7 -1.6170 0.4240 2.1790 C.3 1 UNK 0.1205 13 H -2.3240 1.0333 3.9223 H 1 UNK 0.2100 14 H1 -0.4290 -0.1693 -0.0964 H 1 UNK 0.1549 15 H2 -3.8394 -1.2459 -0.5066 H 1 UNK 0.0637 16 H3 -4.7306 -2.3077 -2.4811 H 1 UNK 0.0647 17 H4 -0.9235 -2.2769 -4.2218 H 1 UNK 0.0647 18 H5 -0.0310 -1.1966 -2.2565 H 1 UNK 0.0637 19 H6 -1.3409 1.4053 1.8537 H 1 UNK 0.0654 20 H7 -0.7639 -0.0645 2.6014 H 1 UNK 0.0654 @BOND 1 11 8 1 2 8 9 ar 3 8 7 ar 4 9 10 ar 5 7 6 ar 6 10 5 ar 7 6 5 ar 8 5 2 1 9 2 3 am 10 3 4 2 11 3 12 1 12 12 1 1 13 1 13 1 14 2 14 1 15 6 15 1 16 7 16 1 17 9 17 1 18 10 18 1 19 12 19 1 20 12 20 1 @MOLECULE FDBF06144 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6480 0.5210 3.1650 O.3 1 UNK -0.3858 2 C 0.9970 -1.1780 -0.2020 C.3 1 UNK -0.0469 3 C1 0.0220 -0.0030 -0.0970 C.3 1 UNK 0.0175 4 C2 0.2200 0.9330 -1.2910 C.3 1 UNK -0.0469 5 N -1.3530 -0.5090 -0.0960 N.am 1 UNK -0.3111 6 C3 -2.1210 -0.3720 1.0030 C.2 1 UNK 0.2387 7 O1 -3.2170 -0.8890 1.0450 O.2 1 UNK -0.2733 8 C4 -1.6170 0.4240 2.1790 C.3 1 UNK 0.1202 9 H -2.3240 1.0333 3.9223 H 1 UNK 0.2100 10 H1 2.0014 -0.8091 -0.2028 H 1 UNK 0.0247 11 H2 0.8132 -1.7140 -1.1097 H 1 UNK 0.0247 12 H3 0.8581 -1.8325 0.6330 H 1 UNK 0.0247 13 H4 0.2060 0.5333 0.8104 H 1 UNK 0.0493 14 H5 0.0361 0.3971 -2.1987 H 1 UNK 0.0247 15 H6 1.2243 1.3023 -1.2920 H 1 UNK 0.0247 16 H7 -0.4619 1.7543 -1.2173 H 1 UNK 0.0247 17 H8 -1.7160 -0.9492 -0.8983 H 1 UNK 0.1490 18 H9 -1.3409 1.4053 1.8537 H 1 UNK 0.0654 19 H10 -0.7639 -0.0645 2.6014 H 1 UNK 0.0654 @BOND 1 4 3 1 2 2 3 1 3 3 5 1 4 5 6 am 5 6 7 2 6 6 8 1 7 8 1 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 8 18 1 18 8 19 1 @MOLECULE FDBF06145 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9220 -2.7200 -0.0670 C.ar 1 UNK 0.0551 2 C1 4.9600 -4.1200 0.0230 C.ar 1 UNK 0.0397 3 N 6.1060 -4.7680 -0.1050 N.ar 1 UNK -0.2625 4 C2 7.2440 -4.1330 -0.3090 C.ar 1 UNK 0.0276 5 C3 7.2880 -2.7540 -0.4040 C.ar 1 UNK -0.0429 6 C4 6.1180 -2.0260 -0.2820 C.ar 1 UNK -0.0467 7 C5 -0.0140 1.3820 0.0320 C.ar 1 UNK -0.0616 8 C6 0.0770 0.1430 -0.5770 C.ar 1 UNK -0.0600 9 C7 1.2810 -0.5330 -0.5940 C.ar 1 UNK -0.0405 10 C8 2.4020 0.0330 -0.0010 C.ar 1 UNK 0.0337 11 C9 2.3080 1.2770 0.6090 C.ar 1 UNK -0.0405 12 C10 1.1010 1.9470 0.6240 C.ar 1 UNK -0.0600 13 N1 3.6230 -0.6490 -0.0180 N.am 1 UNK -0.2815 14 C11 3.6460 -1.9940 0.0700 C.2 1 UNK 0.2497 15 O 2.6140 -2.6080 0.2630 O.2 1 UNK -0.2698 16 H 4.0886 -4.6471 0.1900 H 1 UNK 0.0837 17 H1 8.1175 -4.6751 -0.3994 H 1 UNK 0.0829 18 H2 8.1863 -2.2720 -0.5646 H 1 UNK 0.0633 19 H3 6.1270 -0.9961 -0.3479 H 1 UNK 0.0626 20 H4 -0.9149 1.8852 0.0445 H 1 UNK 0.0618 21 H5 -0.7559 -0.2764 -1.0191 H 1 UNK 0.0618 22 H6 1.3477 -1.4579 -1.0469 H 1 UNK 0.0636 23 H7 3.1393 1.7001 1.0505 H 1 UNK 0.0636 24 H8 1.0306 2.8712 1.0778 H 1 UNK 0.0618 25 H9 4.4662 -0.1465 -0.0943 H 1 UNK 0.1551 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 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 14 1 11 13 10 1 12 13 14 am 13 10 11 ar 14 7 12 ar 15 14 15 2 16 11 12 ar 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 11 23 1 25 12 24 1 26 13 25 1 @MOLECULE FDBF06146 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.9220 -2.7200 -0.0670 C.3 1 UNK 0.1323 2 C1 4.9600 -4.1200 0.0230 C.2 1 UNK 0.2519 3 N 6.1060 -4.7680 -0.1050 N.am 1 UNK -0.1879 4 C2 7.2440 -4.1330 -0.3090 C.2 1 UNK 0.0200 5 C3 7.2880 -2.7540 -0.4040 C.2 1 UNK -0.0487 6 C4 6.1180 -2.0260 -0.2820 C.2 1 UNK -0.0622 7 O 3.8150 -4.8120 0.2310 O.2 1 UNK -0.2725 8 C5 -0.0140 1.3820 0.0320 C.ar 1 UNK -0.0616 9 C6 0.0770 0.1430 -0.5770 C.ar 1 UNK -0.0600 10 C7 1.2810 -0.5330 -0.5940 C.ar 1 UNK -0.0405 11 C8 2.4020 0.0330 -0.0010 C.ar 1 UNK 0.0334 12 C9 2.3080 1.2770 0.6090 C.ar 1 UNK -0.0405 13 C10 1.1010 1.9470 0.6240 C.ar 1 UNK -0.0600 14 N1 3.6230 -0.6490 -0.0180 N.am 1 UNK -0.2846 15 C11 3.6460 -1.9940 0.0700 C.2 1 UNK 0.2330 16 O1 2.6140 -2.6080 0.2630 O.2 1 UNK -0.2743 17 H 4.0060 -2.2009 -0.2580 H 1 UNK 0.0534 18 H1 8.1175 -4.6751 -0.3994 H 1 UNK 0.0802 19 H2 8.1863 -2.2720 -0.5646 H 1 UNK 0.0628 20 H3 6.1270 -0.9961 -0.3479 H 1 UNK 0.0585 21 H4 -0.9149 1.8852 0.0445 H 1 UNK 0.0618 22 H5 -0.7559 -0.2764 -1.0191 H 1 UNK 0.0618 23 H6 1.3477 -1.4579 -1.0469 H 1 UNK 0.0636 24 H7 3.1393 1.7001 1.0505 H 1 UNK 0.0636 25 H8 1.0306 2.8712 1.0778 H 1 UNK 0.0618 26 H9 4.4662 -0.1465 -0.0943 H 1 UNK 0.1548 @BOND 1 10 9 ar 2 10 11 ar 3 9 8 ar 4 5 4 1 5 5 6 2 6 4 3 2 7 6 1 1 8 3 2 1 9 1 2 1 10 1 15 1 11 14 11 1 12 14 15 am 13 11 12 ar 14 2 7 2 15 8 13 ar 16 15 16 2 17 12 13 ar 18 1 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 12 24 1 26 13 25 1 27 14 26 1 @MOLECULE FDBF06147 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4980 -0.0350 0.0140 C.3 1 UNK 0.4196 2 F -2.9720 0.0840 -1.2970 F 1 UNK -0.1658 3 F1 -3.4040 -0.7860 0.7710 F 1 UNK -0.1658 4 F2 -2.3620 1.2380 0.5780 F 1 UNK -0.1658 5 C1 -0.0180 1.5030 0.0100 C.3 1 UNK -0.0293 6 C2 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0791 7 C3 1.2200 -0.7160 -0.0130 C.2 1 UNK 0.4340 8 N 1.1960 -2.0620 -0.0140 N.am 1 UNK -0.0361 9 N1 0.0920 -2.7170 -0.0130 N.2 1 UNK -0.0111 10 C4 -1.0720 -2.1270 -0.0040 C.2 1 UNK 0.1057 11 C5 -1.1590 -0.7260 0.0040 C.2 1 UNK 0.0911 12 O 2.2840 -0.1180 -0.0150 O.2 1 UNK -0.2120 13 H 0.9860 1.8730 0.0069 H 1 UNK 0.0281 14 H1 -0.5227 1.8483 0.8880 H 1 UNK 0.0281 15 H2 -0.5314 1.8575 -0.8593 H 1 UNK 0.0281 16 H3 2.0471 -2.5568 -0.0155 H 1 UNK 0.4828 17 H4 -1.9342 -2.6942 -0.0028 H 1 UNK 0.0895 @BOND 1 2 1 1 2 12 7 2 3 8 7 am 4 8 9 1 5 7 6 1 6 9 10 2 7 10 11 1 8 6 11 2 9 6 5 1 10 11 1 1 11 1 4 1 12 1 3 1 13 5 13 1 14 5 14 1 15 5 15 1 16 8 16 1 17 10 17 1 @MOLECULE FDBF06148 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8940 -3.9530 -2.4050 O.3 1 UNK -0.5053 2 C 2.4060 -2.7650 -0.0230 C.ar 1 UNK -0.0229 3 C1 2.9610 -3.2120 1.1720 C.ar 1 UNK 0.1250 4 C2 4.1540 -3.9120 1.1610 C.ar 1 UNK -0.0046 5 C3 4.8030 -4.1590 -0.0350 C.ar 1 UNK 0.0850 6 C4 4.2550 -3.7090 -1.2300 C.ar 1 UNK 0.1353 7 C5 3.0570 -3.0130 -1.2240 C.ar 1 UNK -0.0160 8 Cl 6.3030 -5.0310 -0.0440 Cl 1 UNK -0.0797 9 F 2.3290 -2.9730 2.3410 F 1 UNK -0.2054 10 H 4.5247 -3.6497 -3.2109 H 1 UNK 0.2922 11 H1 1.5118 -2.2499 -0.0167 H 1 UNK 0.0647 12 H2 4.5606 -4.2506 2.0470 H 1 UNK 0.0662 13 H3 2.6490 -2.6793 -2.1112 H 1 UNK 0.0655 @BOND 1 1 6 1 2 6 7 ar 3 6 5 ar 4 7 2 ar 5 8 5 1 6 5 4 ar 7 2 3 ar 8 4 3 ar 9 3 9 1 10 1 10 1 11 2 11 1 12 4 12 1 13 7 13 1 @MOLECULE FDBF06149 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.8940 -3.9530 -2.4050 O.3 1 UNK -0.5051 2 C 2.4060 -2.7650 -0.0230 C.ar 1 UNK 0.2751 3 C1 2.9610 -3.2120 1.1720 C.ar 1 UNK 0.1979 4 C2 4.1540 -3.9120 1.1610 C.ar 1 UNK 0.0021 5 C3 4.8030 -4.1590 -0.0350 C.ar 1 UNK 0.0854 6 C4 4.2550 -3.7090 -1.2300 C.ar 1 UNK 0.1416 7 C5 3.0570 -3.0130 -1.2240 C.ar 1 UNK 0.0578 8 Cl 6.3030 -5.0310 -0.0440 Cl 1 UNK -0.0797 9 F 2.3290 -2.9730 2.3410 F 1 UNK -0.1985 10 C6 -0.0180 1.5030 0.0100 C.3 1 UNK -0.0299 11 C7 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0681 12 C8 1.2200 -0.7160 -0.0130 C.2 1 UNK 0.4413 13 N 1.1960 -2.0620 -0.0140 N.am 1 UNK 0.0212 14 N1 0.0920 -2.7170 -0.0130 N.2 1 UNK -0.0033 15 C9 -1.0720 -2.1270 -0.0040 C.2 1 UNK 0.0947 16 C10 -1.1590 -0.7260 0.0040 C.2 1 UNK -0.0253 17 O1 2.2840 -0.1180 -0.0150 O.2 1 UNK -0.2114 18 H 4.5247 -3.6497 -3.2109 H 1 UNK 0.2922 19 H1 4.5606 -4.2506 2.0470 H 1 UNK 0.0664 20 H2 2.6490 -2.6793 -2.1112 H 1 UNK 0.0722 21 H3 0.9860 1.8730 0.0069 H 1 UNK 0.0281 22 H4 -0.5227 1.8483 0.8880 H 1 UNK 0.0281 23 H5 -0.5314 1.8575 -0.8593 H 1 UNK 0.0281 24 H6 -1.9342 -2.6942 -0.0028 H 1 UNK 0.0889 25 H7 -2.0762 -0.2529 0.0112 H 1 UNK 0.0640 @BOND 1 1 6 1 2 6 7 ar 3 6 5 ar 4 7 2 ar 5 8 5 1 6 5 4 ar 7 2 13 1 8 2 3 ar 9 17 12 2 10 13 12 am 11 13 14 1 12 12 11 1 13 14 15 2 14 15 16 1 15 11 16 2 16 11 10 1 17 4 3 ar 18 3 9 1 19 1 18 1 20 4 19 1 21 7 20 1 22 10 21 1 23 10 22 1 24 10 23 1 25 15 24 1 26 16 25 1 @MOLECULE FDBF06150 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2740 -3.4620 -3.5950 C.3 1 UNK 0.1287 2 C1 5.1200 -3.8240 -4.7880 C.2 1 UNK 0.0789 3 O 6.1490 -4.4390 -4.6360 O.co2 1 UNK -0.5463 4 O1 4.7310 -3.4630 -6.0210 O.co2 1 UNK -0.5463 5 O2 4.8940 -3.9530 -2.4050 O.3 1 UNK -0.4847 6 C2 2.4060 -2.7650 -0.0230 C.ar 1 UNK -0.0229 7 C3 2.9610 -3.2120 1.1720 C.ar 1 UNK 0.1250 8 C4 4.1540 -3.9120 1.1610 C.ar 1 UNK -0.0046 9 C5 4.8030 -4.1590 -0.0350 C.ar 1 UNK 0.0852 10 C6 4.2550 -3.7090 -1.2300 C.ar 1 UNK 0.1394 11 C7 3.0570 -3.0130 -1.2240 C.ar 1 UNK -0.0158 12 Cl 6.3030 -5.0310 -0.0440 Cl 1 UNK -0.0797 13 F 2.3290 -2.9730 2.3410 F 1 UNK -0.2054 14 H 3.3039 -3.9013 -3.6991 H 1 UNK 0.0760 15 H1 4.1790 -2.3979 -3.5348 H 1 UNK 0.0760 16 H2 1.5118 -2.2499 -0.0167 H 1 UNK 0.0647 17 H3 4.5606 -4.2506 2.0470 H 1 UNK 0.0662 18 H4 2.6490 -2.6793 -2.1112 H 1 UNK 0.0655 @BOND 1 4 2 ar 2 2 3 ar 3 2 1 1 4 1 5 1 5 5 10 1 6 10 11 ar 7 10 9 ar 8 11 6 ar 9 12 9 1 10 9 8 ar 11 6 7 ar 12 8 7 ar 13 7 13 1 14 1 14 1 15 1 15 1 16 6 16 1 17 8 17 1 18 11 18 1 @MOLECULE FDBF06151 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0299 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0675 3 C2 1.2200 -0.7160 -0.0130 C.2 1 UNK 0.4335 4 N 1.1960 -2.0620 -0.0140 N.am 1 UNK -0.0361 5 N1 0.0920 -2.7170 -0.0130 N.2 1 UNK -0.0117 6 C3 -1.0720 -2.1270 -0.0040 C.2 1 UNK 0.0941 7 C4 -1.1590 -0.7260 0.0040 C.2 1 UNK -0.0253 8 O 2.2840 -0.1180 -0.0150 O.2 1 UNK -0.2120 9 H 0.9860 1.8730 0.0069 H 1 UNK 0.0281 10 H1 -0.5227 1.8483 0.8880 H 1 UNK 0.0281 11 H2 -0.5314 1.8575 -0.8593 H 1 UNK 0.0281 12 H3 2.0471 -2.5568 -0.0155 H 1 UNK 0.4828 13 H4 -1.9342 -2.6942 -0.0028 H 1 UNK 0.0889 14 H5 -2.0762 -0.2529 0.0112 H 1 UNK 0.0640 @BOND 1 1 2 1 2 2 3 1 3 2 7 2 4 3 4 am 5 3 8 2 6 4 5 1 7 5 6 2 8 6 7 1 9 1 9 1 10 1 10 1 11 1 11 1 12 4 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF06153 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3390 -2.7510 -0.1160 C.ar 1 UNK 0.0455 2 C1 -2.3210 -4.1390 -0.1200 C.ar 1 UNK -0.0398 3 C2 -3.4910 -4.8430 -0.3280 C.ar 1 UNK -0.0600 4 C3 -4.6780 -4.1670 -0.5430 C.ar 1 UNK -0.0616 5 C4 -4.6980 -2.7840 -0.5450 C.ar 1 UNK -0.0600 6 C5 -3.5320 -2.0740 -0.3320 C.ar 1 UNK -0.0398 7 C6 0.6340 -0.4920 2.9170 C.3 1 UNK 0.0321 8 N 0.2020 -0.8010 1.5520 N.am 1 UNK -0.1667 9 O 0.8500 -0.1890 0.4510 O.3 1 UNK -0.2668 10 C7 0.9650 -1.0410 -0.6960 C.3 1 UNK 0.1503 11 C8 -0.3600 -1.7180 -0.9420 C.2 1 UNK 0.2556 12 N1 -1.1540 -2.0330 0.1000 N.am 1 UNK -0.1905 13 C9 -0.8140 -1.6610 1.3480 C.2 1 UNK 0.3384 14 O1 -1.4280 -2.1050 2.2990 O.2 1 UNK -0.2495 15 O2 -0.7100 -1.9780 -2.0740 O.2 1 UNK -0.2722 16 H -1.4342 -4.6445 0.0323 H 1 UNK 0.0636 17 H1 -3.4793 -5.8749 -0.3229 H 1 UNK 0.0618 18 H2 -5.5502 -4.6952 -0.7022 H 1 UNK 0.0618 19 H3 -5.5851 -2.2817 -0.7058 H 1 UNK 0.0618 20 H4 -3.5477 -1.0421 -0.3334 H 1 UNK 0.0636 21 H5 1.4461 0.2040 2.8851 H 1 UNK 0.0454 22 H6 0.9533 -1.3907 3.4021 H 1 UNK 0.0454 23 H7 -0.1818 -0.0636 3.4609 H 1 UNK 0.0454 24 H8 1.2331 -0.4565 -1.5512 H 1 UNK 0.0681 25 H9 1.7204 -1.7788 -0.5230 H 1 UNK 0.0681 @BOND 1 15 11 2 2 11 10 1 3 11 12 am 4 10 9 1 5 5 4 ar 6 5 6 ar 7 4 3 ar 8 6 1 ar 9 3 2 ar 10 2 1 ar 11 1 12 1 12 12 13 am 13 9 8 1 14 13 8 am 15 13 14 2 16 8 7 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 10 24 1 26 10 25 1 @MOLECULE FDBF06154 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6340 -0.4920 2.9170 C.3 1 UNK 0.0320 2 N 0.2020 -0.8010 1.5520 N.am 1 UNK -0.1671 3 O 0.8500 -0.1890 0.4510 O.3 1 UNK -0.2668 4 C1 0.9650 -1.0410 -0.6960 C.3 1 UNK 0.1498 5 C2 -0.3600 -1.7180 -0.9420 C.2 1 UNK 0.2486 6 N1 -1.1540 -2.0330 0.1000 N.am 1 UNK -0.2364 7 C3 -0.8140 -1.6610 1.3480 C.2 1 UNK 0.3313 8 O1 -1.4280 -2.1050 2.2990 O.2 1 UNK -0.2501 9 O2 -0.7100 -1.9780 -2.0740 O.2 1 UNK -0.2727 10 H 1.4461 0.2040 2.8851 H 1 UNK 0.0454 11 H1 0.9533 -1.3907 3.4021 H 1 UNK 0.0454 12 H2 -0.1818 -0.0636 3.4609 H 1 UNK 0.0454 13 H3 1.7179 -1.7804 -0.5192 H 1 UNK 0.0681 14 H4 1.2371 -0.4591 -1.5517 H 1 UNK 0.0681 15 H5 -1.9859 -2.5371 -0.0521 H 1 UNK 0.1592 @BOND 1 1 2 1 2 2 3 1 3 2 7 am 4 3 4 1 5 4 5 1 6 5 6 am 7 5 9 2 8 6 7 am 9 7 8 2 10 1 10 1 11 1 11 1 12 1 12 1 13 4 13 1 14 4 14 1 15 6 15 1 @MOLECULE FDBF06155 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4680 0.0100 C.3 1 UNK 0.0085 2 N 1.3570 1.9750 -0.0000 N.am 1 UNK -0.2686 3 C1 1.9890 2.2190 -1.1690 C.2 1 UNK 0.2573 4 C2 3.4140 2.7110 -1.1600 C.3 1 UNK 0.1658 5 O 3.6460 3.4960 0.0130 O.3 1 UNK -0.4808 6 C3 3.1970 2.9840 1.1910 C.ar 1 UNK 0.1452 7 C4 2.0380 2.2090 1.2040 C.ar 1 UNK 0.0782 8 C5 1.5710 1.6790 2.3940 C.ar 1 UNK -0.0340 9 C6 2.2590 1.9230 3.5750 C.ar 1 UNK -0.0245 10 C7 3.4130 2.6970 3.5600 C.ar 1 UNK 0.1270 11 C8 3.8800 3.2270 2.3700 C.ar 1 UNK 0.0172 12 F 4.0810 2.9340 4.7110 F 1 UNK -0.2054 13 O1 1.4090 2.0500 -2.2210 O.2 1 UNK -0.2715 14 H -0.3637 1.3548 -0.9963 H 1 UNK 0.0433 15 H1 -0.6492 2.1592 0.5284 H 1 UNK 0.0433 16 H2 -0.0449 0.5199 0.5052 H 1 UNK 0.0433 17 H3 3.5888 3.3101 -2.0291 H 1 UNK 0.0795 18 H4 4.0783 1.8722 -1.1619 H 1 UNK 0.0795 19 H5 0.7140 1.1042 2.4036 H 1 UNK 0.0638 20 H6 1.9133 1.5295 4.4642 H 1 UNK 0.0647 21 H7 4.7365 3.8027 2.3617 H 1 UNK 0.0683 @BOND 1 13 3 2 2 3 4 1 3 3 2 am 4 4 5 1 5 2 1 1 6 2 7 1 7 5 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 10 12 1 15 1 14 1 16 1 15 1 17 1 16 1 18 4 17 1 19 4 18 1 20 8 19 1 21 9 20 1 22 11 21 1 @MOLECULE FDBF06156 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0180 -1.1780 -0.0040 C.1 1 UNK -0.1176 2 C1 0.0020 -0.0040 0.0020 C.1 1 UNK -0.0860 3 C2 -0.0180 1.4680 0.0100 C.3 1 UNK 0.0810 4 N 1.3570 1.9750 -0.0000 N.am 1 UNK -0.2537 5 C3 1.9890 2.2190 -1.1690 C.2 1 UNK 0.2583 6 C4 3.4140 2.7110 -1.1600 C.3 1 UNK 0.1658 7 O 3.6460 3.4960 0.0130 O.3 1 UNK -0.4808 8 C5 3.1970 2.9840 1.1910 C.ar 1 UNK 0.1452 9 C6 2.0380 2.2090 1.2040 C.ar 1 UNK 0.0793 10 C7 1.5710 1.6790 2.3940 C.ar 1 UNK -0.0340 11 C8 2.2590 1.9230 3.5750 C.ar 1 UNK -0.0245 12 C9 3.4130 2.6970 3.5600 C.ar 1 UNK 0.1270 13 C10 3.8800 3.2270 2.3700 C.ar 1 UNK 0.0172 14 F 4.0810 2.9340 4.7110 F 1 UNK -0.2054 15 O1 1.4090 2.0500 -2.2210 O.2 1 UNK -0.2715 16 H 0.0315 -2.1719 -0.0091 H 1 UNK 0.1228 17 H1 -0.5352 1.8224 -0.8570 H 1 UNK 0.0605 18 H2 -0.5192 1.8132 0.8901 H 1 UNK 0.0605 19 H3 3.5888 3.3101 -2.0291 H 1 UNK 0.0795 20 H4 4.0783 1.8722 -1.1619 H 1 UNK 0.0795 21 H5 0.7140 1.1042 2.4036 H 1 UNK 0.0638 22 H6 1.9133 1.5295 4.4642 H 1 UNK 0.0647 23 H7 4.7365 3.8027 2.3617 H 1 UNK 0.0683 @BOND 1 15 5 2 2 5 6 1 3 5 4 am 4 6 7 1 5 1 2 3 6 4 3 1 7 4 9 1 8 2 3 1 9 7 8 1 10 8 9 ar 11 8 13 ar 12 9 10 ar 13 13 12 ar 14 10 11 ar 15 12 11 ar 16 12 14 1 17 1 16 1 18 3 17 1 19 3 18 1 20 6 19 1 21 6 20 1 22 10 21 1 23 11 22 1 24 13 23 1 @MOLECULE FDBF06157 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3570 1.9750 -0.0000 N.am 1 UNK -0.2798 2 C 1.9890 2.2190 -1.1690 C.2 1 UNK 0.2549 3 C1 3.4140 2.7110 -1.1600 C.3 1 UNK 0.1656 4 O 3.6460 3.4960 0.0130 O.3 1 UNK -0.4808 5 C2 3.1970 2.9840 1.1910 C.ar 1 UNK 0.1450 6 C3 2.0380 2.2090 1.2040 C.ar 1 UNK 0.0759 7 C4 1.5710 1.6790 2.3940 C.ar 1 UNK -0.0342 8 C5 2.2590 1.9230 3.5750 C.ar 1 UNK -0.0245 9 C6 3.4130 2.6970 3.5600 C.ar 1 UNK 0.1270 10 C7 3.8800 3.2270 2.3700 C.ar 1 UNK 0.0172 11 F 4.0810 2.9340 4.7110 F 1 UNK -0.2054 12 O1 1.4090 2.0500 -2.2210 O.2 1 UNK -0.2717 13 H 0.4320 1.6379 0.0068 H 1 UNK 0.1550 14 H1 3.5888 3.3101 -2.0291 H 1 UNK 0.0795 15 H2 4.0783 1.8722 -1.1619 H 1 UNK 0.0795 16 H3 0.7140 1.1042 2.4036 H 1 UNK 0.0638 17 H4 1.9133 1.5295 4.4642 H 1 UNK 0.0647 18 H5 4.7365 3.8027 2.3617 H 1 UNK 0.0683 @BOND 1 1 2 am 2 1 6 1 3 2 3 1 4 2 12 2 5 3 4 1 6 4 5 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 9 11 1 14 1 13 1 15 3 14 1 16 3 15 1 17 7 16 1 18 8 17 1 19 10 18 1 @MOLECULE FDBF06158 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2020 1.3420 0.0460 C.3 1 UNK 0.1125 2 C1 1.1180 2.0120 0.4330 C.3 1 UNK -0.0276 3 C2 0.2070 -1.2400 -0.3670 C.1 1 UNK -0.1166 4 C3 0.0250 -0.0940 -0.1840 C.1 1 UNK -0.0746 5 O -0.7090 1.9410 -1.1480 O.3 1 UNK -0.3796 6 H -0.9110 1.4689 0.8373 H 1 UNK 0.0728 7 H1 1.8275 1.8855 -0.3579 H 1 UNK 0.0264 8 H2 1.4970 1.5632 1.3273 H 1 UNK 0.0264 9 H3 0.9526 3.0558 0.6002 H 1 UNK 0.0264 10 H4 0.3610 -2.2097 -0.5218 H 1 UNK 0.1229 11 H5 -0.0664 1.8261 -1.8654 H 1 UNK 0.2111 @BOND 1 5 1 1 2 3 4 3 3 4 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 5 11 1 @MOLECULE FDBF06159 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.8120 -0.8930 -1.9520 C.3 1 UNK 0.4175 2 F -1.7940 -0.9810 -0.9600 F 1 UNK -0.1659 3 F1 -1.3470 -0.2640 -3.0820 F 1 UNK -0.1659 4 F2 -0.3800 -2.1780 -2.2950 F 1 UNK -0.1659 5 C1 0.3820 1.2800 -1.6110 C.ar 1 UNK -0.0500 6 C2 0.3540 -0.0910 -1.4350 C.ar 1 UNK 0.0570 7 C3 1.3960 -0.7280 -0.7860 C.ar 1 UNK -0.0199 8 C4 2.4660 0.0040 -0.3110 C.ar 1 UNK 0.1267 9 C5 2.4960 1.3810 -0.4870 C.ar 1 UNK -0.0315 10 C6 1.4500 2.0170 -1.1380 C.ar 1 UNK -0.0591 11 N 3.5810 -0.6780 0.3830 N.pl3 1 UNK 0.0564 12 O 3.5540 -1.8860 0.5370 O.2 1 UNK -0.1261 13 O1 4.5250 -0.0320 0.8010 O.2 1 UNK -0.1261 14 H -0.3961 1.7533 -2.0964 H 1 UNK 0.0623 15 H1 1.3737 -1.7516 -0.6566 H 1 UNK 0.0646 16 H2 3.2953 1.9300 -0.1339 H 1 UNK 0.0640 17 H3 1.4695 3.0405 -1.2690 H 1 UNK 0.0618 @BOND 1 3 1 1 2 4 1 1 3 1 6 1 4 1 2 1 5 5 6 ar 6 5 10 ar 7 6 7 ar 8 10 9 ar 9 7 8 ar 10 9 8 ar 11 8 11 1 12 11 12 2 13 11 13 2 14 5 14 1 15 7 15 1 16 9 16 1 17 10 17 1 @MOLECULE FDBF06161 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.0610 -3.1730 -7.3300 S.3 1 UNK -0.1412 2 C 0.3630 -0.8770 -3.4820 C.ar 1 UNK -0.0603 3 C1 -0.5380 -0.7570 -4.5400 C.ar 1 UNK -0.0423 4 C2 -0.3200 -1.4520 -5.7120 C.ar 1 UNK 0.0541 5 C3 0.7900 -2.2810 -5.8350 C.ar 1 UNK 0.0231 6 C4 1.6860 -2.4060 -4.7800 C.ar 1 UNK -0.0472 7 C5 1.4770 -1.7090 -3.6080 C.ar 1 UNK -0.0606 8 Cl -1.4370 -1.2980 -7.0330 Cl 1 UNK -0.0824 9 H 0.0628 -2.8952 -8.2110 H 1 UNK 0.1071 10 H1 0.2064 -0.3517 -2.6076 H 1 UNK 0.0618 11 H2 -1.3667 -0.1491 -4.4464 H 1 UNK 0.0632 12 H3 2.5092 -3.0213 -4.8735 H 1 UNK 0.0629 13 H4 2.1432 -1.8025 -2.8254 H 1 UNK 0.0618 @BOND 1 1 5 1 2 8 4 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 1 9 1 10 2 10 1 11 3 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF06162 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5960 -4.0790 -6.9920 C.3 1 UNK 0.3694 2 Cl 3.0410 -5.0660 -8.4330 Cl 1 UNK -0.0357 3 F 3.6230 -3.1700 -6.7140 F 1 UNK -0.1768 4 F1 2.4080 -4.9200 -5.8900 F 1 UNK -0.1768 5 S 1.0610 -3.1730 -7.3300 S.3 1 UNK -0.0886 6 H 1.2437 -2.3554 -8.4013 H 1 UNK 0.1086 @BOND 1 2 1 1 2 5 1 1 3 1 3 1 4 1 4 1 5 5 6 1 @MOLECULE FDBF06163 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5960 -4.0790 -6.9920 C.3 1 UNK 0.3129 2 Cl 3.0410 -5.0660 -8.4330 Cl 1 UNK -0.0509 3 F 3.6230 -3.1700 -6.7140 F 1 UNK -0.1911 4 F1 2.4080 -4.9200 -5.8900 F 1 UNK -0.1911 5 H 1.6906 -3.5450 -7.1919 H 1 UNK 0.1201 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF06166 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0390 -8.0510 -2.3040 C.3 1 UNK 0.2366 2 F 5.2660 -9.3200 -2.8480 F 1 UNK -0.2096 3 F1 4.8280 -7.1320 -3.3380 F 1 UNK -0.2096 4 C1 3.8040 -8.0960 -1.4020 C.3 1 UNK -0.0041 5 H 5.8900 -7.7520 -1.7285 H 1 UNK 0.1015 6 H1 2.9528 -8.3950 -1.9773 H 1 UNK 0.0284 7 H2 3.6304 -7.1255 -0.9863 H 1 UNK 0.0284 8 H3 3.9651 -8.7990 -0.6116 H 1 UNK 0.0284 @BOND 1 3 1 1 2 2 1 1 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 @MOLECULE FDBF06167 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2560 -7.6230 -1.4820 C.3 1 UNK 0.4508 2 F 6.4680 -8.5420 -0.4480 F 1 UNK -0.1652 3 F1 7.3850 -7.5810 -2.3070 F 1 UNK -0.1652 4 F2 6.0290 -6.3540 -0.9390 F 1 UNK -0.1652 5 C1 5.0390 -8.0510 -2.3040 C.3 1 UNK 0.3324 6 F3 5.2660 -9.3200 -2.8480 F 1 UNK -0.1994 7 F4 4.8280 -7.1320 -3.3380 F 1 UNK -0.1994 8 H 4.1758 -8.0826 -1.6726 H 1 UNK 0.1113 @BOND 1 7 5 1 2 6 5 1 3 3 1 1 4 5 1 1 5 1 4 1 6 1 2 1 7 5 8 1 @MOLECULE FDBF06169 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0490 -3.0570 0.6490 C.ar 1 UNK -0.0613 2 C1 3.1830 -4.3490 0.1590 C.ar 1 UNK -0.0550 3 C2 2.2870 -5.3280 0.5420 C.ar 1 UNK -0.0039 4 C3 1.2490 -5.0180 1.4030 C.ar 1 UNK 0.0463 5 C4 1.1100 -3.7290 1.8880 C.ar 1 UNK -0.0430 6 C5 2.0070 -2.7480 1.5130 C.ar 1 UNK -0.0604 7 Cl 0.1200 -6.2490 1.8770 Cl 1 UNK -0.0832 8 O 3.5720 -6.8000 -0.8470 O.3 1 UNK -0.3904 9 C6 2.4360 -6.7320 0.0170 C.3 1 UNK 0.0706 10 H 3.7234 -2.3268 0.3713 H 1 UNK 0.0618 11 H1 3.9514 -4.5778 -0.4908 H 1 UNK 0.0621 12 H2 0.3353 -3.5008 2.5305 H 1 UNK 0.0632 13 H3 1.9029 -1.7870 1.8744 H 1 UNK 0.0618 14 H4 3.6676 -7.7042 -1.1848 H 1 UNK 0.2098 15 H5 2.5704 -7.4067 0.8365 H 1 UNK 0.0608 16 H6 1.5565 -7.0037 -0.5285 H 1 UNK 0.0608 @BOND 1 8 9 1 2 9 3 1 3 2 3 ar 4 2 1 ar 5 3 4 ar 6 1 6 ar 7 4 7 1 8 4 5 ar 9 6 5 ar 10 1 10 1 11 2 11 1 12 5 12 1 13 6 13 1 14 8 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF06171 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0390 -8.0510 -2.3040 C.3 1 UNK 0.2619 2 F 5.2660 -9.3200 -2.8480 F 1 UNK -0.2068 3 F1 4.8280 -7.1320 -3.3380 F 1 UNK -0.2068 4 C1 3.8040 -8.0960 -1.4020 C.3 1 UNK 0.1046 5 O 3.5720 -6.8000 -0.8470 O.3 1 UNK -0.3894 6 H 5.8900 -7.7520 -1.7285 H 1 UNK 0.1042 7 H1 3.9651 -8.7989 -0.6115 H 1 UNK 0.0613 8 H2 2.9529 -8.3952 -1.9773 H 1 UNK 0.0613 9 H3 4.3436 -6.5288 -0.3254 H 1 UNK 0.2096 @BOND 1 3 1 1 2 2 1 1 3 1 4 1 4 4 5 1 5 1 6 1 6 4 7 1 7 4 8 1 8 5 9 1 @MOLECULE FDBF06172 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2560 -7.6230 -1.4820 C.3 1 UNK 0.4535 2 F 6.4680 -8.5420 -0.4480 F 1 UNK -0.1650 3 F1 7.3850 -7.5810 -2.3070 F 1 UNK -0.1650 4 F2 6.0290 -6.3540 -0.9390 F 1 UNK -0.1650 5 C1 5.0390 -8.0510 -2.3040 C.3 1 UNK 0.3389 6 F3 5.2660 -9.3200 -2.8480 F 1 UNK -0.1961 7 F4 4.8280 -7.1320 -3.3380 F 1 UNK -0.1961 8 C2 3.8040 -8.0960 -1.4020 C.3 1 UNK 0.0079 9 H 2.9529 -8.3954 -1.9772 H 1 UNK 0.0290 10 H1 3.6302 -7.1254 -0.9866 H 1 UNK 0.0290 11 H2 3.9652 -8.7987 -0.6113 H 1 UNK 0.0290 @BOND 1 7 5 1 2 6 5 1 3 3 1 1 4 5 1 1 5 5 8 1 6 1 4 1 7 1 2 1 8 8 9 1 9 8 10 1 10 8 11 1 @MOLECULE FDBF06174 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0490 -3.0570 0.6490 C.ar 1 UNK -0.0613 2 C1 3.1830 -4.3490 0.1590 C.ar 1 UNK -0.0550 3 C2 2.2870 -5.3280 0.5420 C.ar 1 UNK -0.0036 4 C3 1.2490 -5.0180 1.4030 C.ar 1 UNK 0.0463 5 C4 1.1100 -3.7290 1.8880 C.ar 1 UNK -0.0430 6 C5 2.0070 -2.7480 1.5130 C.ar 1 UNK -0.0604 7 Cl 0.1200 -6.2490 1.8770 Cl 1 UNK -0.0832 8 C6 3.8040 -8.0960 -1.4020 C.3 1 UNK 0.0369 9 O 3.5720 -6.8000 -0.8470 O.3 1 UNK -0.3784 10 C7 2.4360 -6.7320 0.0170 C.3 1 UNK 0.0737 11 H 3.7234 -2.3268 0.3713 H 1 UNK 0.0618 12 H1 3.9514 -4.5778 -0.4908 H 1 UNK 0.0621 13 H2 0.3353 -3.5008 2.5305 H 1 UNK 0.0632 14 H3 1.9029 -1.7870 1.8744 H 1 UNK 0.0618 15 H4 4.6670 -8.0642 -2.0337 H 1 UNK 0.0524 16 H5 2.9524 -8.3957 -1.9764 H 1 UNK 0.0524 17 H6 3.9663 -8.7987 -0.6115 H 1 UNK 0.0524 18 H7 2.5704 -7.4067 0.8365 H 1 UNK 0.0610 19 H8 1.5565 -7.0037 -0.5285 H 1 UNK 0.0610 @BOND 1 8 9 1 2 9 10 1 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 8 15 1 16 8 16 1 17 8 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF06175 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0390 -8.0510 -2.3040 C.3 1 UNK 0.2621 2 F 5.2660 -9.3200 -2.8480 F 1 UNK -0.2068 3 F1 4.8280 -7.1320 -3.3380 F 1 UNK -0.2068 4 C1 3.8040 -8.0960 -1.4020 C.3 1 UNK 0.1076 5 O 3.5720 -6.8000 -0.8470 O.3 1 UNK -0.3774 6 C2 2.4360 -6.7320 0.0170 C.3 1 UNK 0.0367 7 H 5.8900 -7.7520 -1.7285 H 1 UNK 0.1042 8 H1 3.9651 -8.7989 -0.6115 H 1 UNK 0.0616 9 H2 2.9529 -8.3952 -1.9773 H 1 UNK 0.0616 10 H3 2.3306 -5.7346 0.3898 H 1 UNK 0.0524 11 H4 2.5703 -7.4067 0.8365 H 1 UNK 0.0524 12 H5 1.5564 -7.0038 -0.5283 H 1 UNK 0.0524 @BOND 1 3 1 1 2 2 1 1 3 1 4 1 4 4 5 1 5 5 6 1 6 1 7 1 7 4 8 1 8 4 9 1 9 6 10 1 10 6 11 1 11 6 12 1 @MOLECULE FDBF06176 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2560 -7.6230 -1.4820 C.3 1 UNK 0.4562 2 F 6.4680 -8.5420 -0.4480 F 1 UNK -0.1649 3 F1 7.3850 -7.5810 -2.3070 F 1 UNK -0.1649 4 F2 6.0290 -6.3540 -0.9390 F 1 UNK -0.1649 5 C1 5.0390 -8.0510 -2.3040 C.3 1 UNK 0.3638 6 F3 5.2660 -9.3200 -2.8480 F 1 UNK -0.1933 7 F4 4.8280 -7.1320 -3.3380 F 1 UNK -0.1933 8 C2 3.8040 -8.0960 -1.4020 C.3 1 UNK 0.1164 9 O 3.5720 -6.8000 -0.8470 O.3 1 UNK -0.3888 10 H 3.9651 -8.7989 -0.6115 H 1 UNK 0.0620 11 H1 2.9529 -8.3952 -1.9773 H 1 UNK 0.0620 12 H2 4.3436 -6.5288 -0.3254 H 1 UNK 0.2097 @BOND 1 7 5 1 2 6 5 1 3 3 1 1 4 5 1 1 5 5 8 1 6 1 4 1 7 1 2 1 8 8 9 1 9 8 10 1 10 8 11 1 11 9 12 1 @MOLECULE FDBF06180 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0390 -8.0510 -2.3040 C.3 1 UNK 0.3640 2 F 5.2660 -9.3200 -2.8480 F 1 UNK -0.1933 3 F1 4.8280 -7.1320 -3.3380 F 1 UNK -0.1933 4 C1 3.8040 -8.0960 -1.4020 C.3 1 UNK 0.1195 5 O 3.5720 -6.8000 -0.8470 O.3 1 UNK -0.3768 6 C2 2.4360 -6.7320 0.0170 C.3 1 UNK 0.0367 7 C3 6.2560 -7.6230 -1.4820 C.3 1 UNK 0.4562 8 F2 6.4680 -8.5420 -0.4480 F 1 UNK -0.1649 9 F3 7.3850 -7.5810 -2.3070 F 1 UNK -0.1649 10 F4 6.0290 -6.3540 -0.9390 F 1 UNK -0.1649 11 H 3.9651 -8.7989 -0.6115 H 1 UNK 0.0622 12 H1 2.9529 -8.3952 -1.9773 H 1 UNK 0.0622 13 H2 2.3306 -5.7346 0.3898 H 1 UNK 0.0524 14 H3 2.5703 -7.4067 0.8365 H 1 UNK 0.0524 15 H4 1.5564 -7.0038 -0.5283 H 1 UNK 0.0524 @BOND 1 3 1 1 2 2 1 1 3 9 7 1 4 1 7 1 5 1 4 1 6 7 10 1 7 7 8 1 8 4 5 1 9 5 6 1 10 4 11 1 11 4 12 1 12 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF06182 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0020 -0.0040 0.0020 C.3 1 UNK 0.2782 2 F -1.3100 -0.4880 0.0120 F 1 UNK -0.2026 3 F1 0.6570 -0.4550 -1.1490 F 1 UNK -0.2026 4 C1 0.7310 -0.5030 1.2230 C.2 1 UNK 0.1071 5 O 0.7910 0.1850 2.2140 O.co2 1 UNK -0.5442 6 O1 1.3140 -1.7120 1.2090 O.co2 1 UNK -0.5442 7 H -0.0127 1.0659 0.0078 H 1 UNK 0.1084 @BOND 1 1 4 1 2 1 2 1 3 1 3 1 4 4 5 ar 5 4 6 ar 6 1 7 1 @MOLECULE FDBF06183 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.3340 0.4340 1.3080 C.ar 1 UNK 0.0370 2 N -7.6010 -0.8390 1.1060 N.ar 1 UNK -0.2503 3 C1 -7.7130 -1.6950 2.1040 C.ar 1 UNK 0.1436 4 C2 -7.5650 -1.2840 3.4170 C.ar 1 UNK -0.0311 5 C3 -7.2900 0.0450 3.6840 C.ar 1 UNK -0.0495 6 C4 -7.1710 0.9280 2.6030 C.ar 1 UNK 0.0154 7 C5 -6.8780 2.3580 2.8310 C.2 1 UNK 0.0731 8 O -6.8650 3.1320 1.8940 O.co2 1 UNK -0.5446 9 O1 -6.6240 2.8040 4.0760 O.co2 1 UNK -0.5446 10 C6 -8.0130 -3.1420 1.8100 C.3 1 UNK 0.4342 11 F -9.3980 -3.3350 1.7840 F 1 UNK -0.1644 12 F1 -7.4710 -3.4870 0.5670 F 1 UNK -0.1644 13 F2 -7.4480 -3.9470 2.8040 F 1 UNK -0.1644 14 H -7.2444 1.0722 0.5019 H 1 UNK 0.0836 15 H1 -7.6589 -1.9622 4.1892 H 1 UNK 0.0638 16 H2 -7.1755 0.3774 4.6543 H 1 UNK 0.0625 @BOND 1 12 10 1 2 2 1 ar 3 2 3 ar 4 1 6 ar 5 11 10 1 6 10 3 1 7 10 13 1 8 8 7 ar 9 3 4 ar 10 6 7 1 11 6 5 ar 12 7 9 ar 13 4 5 ar 14 1 14 1 15 4 15 1 16 5 16 1 @MOLECULE FDBF06184 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4610 0.0100 C.3 1 UNK 0.1336 2 N 0.0020 -0.0040 0.0020 N.4 1 UNK -0.1806 3 C1 0.0220 -0.6550 1.1860 C.3 1 UNK 0.1679 4 C2 0.0350 -2.0180 1.2460 C.3 1 UNK 0.0487 5 C3 0.0390 -2.7730 -0.0130 C.2 1 UNK 0.1978 6 C4 0.0230 -2.0040 -1.2640 C.3 1 UNK 0.0916 7 C5 0.0050 -0.6420 -1.1890 C.3 1 UNK 0.1757 8 O 0.0560 -3.9940 -0.0200 O.2 1 UNK -0.2868 9 C6 0.0260 -2.6920 -2.5780 C.3 1 UNK -0.0085 10 C7 -0.9070 -2.3420 -3.5520 C.3 1 UNK -0.0537 11 C8 -0.8960 -2.9820 -4.7750 C.3 1 UNK -0.0612 12 C9 0.0310 -3.9770 -5.0300 C.3 1 UNK -0.0617 13 C10 0.9550 -4.3320 -4.0640 C.3 1 UNK -0.0612 14 C11 0.9580 -3.6950 -2.8400 C.3 1 UNK -0.0537 15 H -0.0324 1.8230 -0.9968 H 1 UNK 0.0986 16 H1 0.8554 1.8269 0.5081 H 1 UNK 0.0986 17 H2 -0.8916 1.8030 0.5245 H 1 UNK 0.0986 18 H3 0.0276 -0.1102 2.0625 H 1 UNK 0.1370 19 H4 0.0419 -2.5067 2.1550 H 1 UNK 0.0715 20 H5 -0.0066 -0.0878 -2.0595 H 1 UNK 0.1377 21 H6 -1.6045 -1.6061 -3.3595 H 1 UNK 0.0624 22 H7 -1.5806 -2.7178 -5.5006 H 1 UNK 0.0618 23 H8 0.0330 -4.4559 -5.9441 H 1 UNK 0.0618 24 H9 1.6439 -5.0752 -4.2592 H 1 UNK 0.0618 25 H10 1.6484 -3.9604 -2.1204 H 1 UNK 0.0624 @BOND 1 12 11 1 2 12 13 1 3 11 10 1 4 13 14 1 5 10 9 1 6 14 9 1 7 9 6 1 8 6 7 1 9 6 5 1 10 7 2 1 11 8 5 2 12 5 4 1 13 2 1 1 14 2 3 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 7 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 @MOLECULE FDBF06185 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4610 0.0100 C.3 1 UNK 0.1336 2 N 0.0020 -0.0040 0.0020 N.4 1 UNK -0.1811 3 C1 0.0220 -0.6550 1.1860 C.3 1 UNK 0.1679 4 C2 0.0350 -2.0180 1.2460 C.3 1 UNK 0.0481 5 C3 0.0390 -2.7730 -0.0130 C.2 1 UNK 0.1901 6 C4 0.0230 -2.0040 -1.2640 C.3 1 UNK 0.0481 7 C5 0.0050 -0.6420 -1.1890 C.3 1 UNK 0.1679 8 O 0.0560 -3.9940 -0.0200 O.2 1 UNK -0.2875 9 H -0.0179 1.8122 1.0207 H 1 UNK 0.0986 10 H1 -0.8989 1.8084 -0.4882 H 1 UNK 0.0986 11 H2 0.8482 1.8323 -0.4966 H 1 UNK 0.0986 12 H3 0.0276 -0.1102 2.0625 H 1 UNK 0.1370 13 H4 0.0419 -2.5067 2.1550 H 1 UNK 0.0715 14 H5 0.0253 -2.4826 -2.1783 H 1 UNK 0.0715 15 H6 -0.0066 -0.0878 -2.0595 H 1 UNK 0.1370 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 8 2 8 6 7 1 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 @MOLECULE FDBF06186 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2370 -2.0800 -0.0210 N.am 1 UNK -0.2702 2 C 2.3540 -2.8200 -0.1340 C.2 1 UNK 0.2376 3 C1 2.0070 -4.2920 -0.1120 C.3 1 UNK 0.1118 4 C2 0.4880 -4.3260 -0.4000 C.3 1 UNK -0.0119 5 C3 0.0440 -2.9280 0.0850 C.3 1 UNK 0.0216 6 Cl 2.3590 -5.0060 1.5050 Cl 1 UNK -0.1118 7 O 3.4770 -2.3720 -0.2310 O.2 1 UNK -0.2736 8 C4 2.3800 1.4150 0.0030 C.ar 1 UNK -0.0600 9 C5 2.4060 0.0350 -0.0060 C.ar 1 UNK -0.0403 10 C6 1.2150 -0.6810 -0.0130 C.ar 1 UNK 0.0363 11 C7 0.0020 -0.0040 -0.0120 C.ar 1 UNK -0.0403 12 C8 -0.0160 1.3770 -0.0030 C.ar 1 UNK -0.0600 13 C9 1.1710 2.0860 0.0040 C.ar 1 UNK -0.0616 14 H 2.5748 -4.8573 -0.8212 H 1 UNK 0.0562 15 H1 0.0036 -5.1027 0.1540 H 1 UNK 0.0299 16 H2 0.2448 -4.5278 -1.4223 H 1 UNK 0.0299 17 H3 -0.2936 -2.9737 1.0993 H 1 UNK 0.0469 18 H4 -0.7685 -2.5452 -0.4966 H 1 UNK 0.0469 19 H5 3.2644 1.9469 0.0090 H 1 UNK 0.0618 20 H6 3.3090 -0.4646 -0.0075 H 1 UNK 0.0636 21 H7 -0.8845 -0.5322 -0.0180 H 1 UNK 0.0636 22 H8 -0.9168 1.8805 -0.0015 H 1 UNK 0.0618 23 H9 1.1546 3.1179 0.0100 H 1 UNK 0.0618 @BOND 1 4 3 1 2 4 5 1 3 7 2 2 4 2 3 1 5 2 1 am 6 3 6 1 7 1 10 1 8 1 5 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 3 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 5 18 1 20 8 19 1 21 9 20 1 22 11 21 1 23 12 22 1 24 13 23 1 @MOLECULE FDBF06187 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2370 -2.0800 -0.0210 N.am 1 UNK -0.3137 2 C 2.3540 -2.8200 -0.1340 C.2 1 UNK 0.2312 3 C1 2.0070 -4.2920 -0.1120 C.3 1 UNK 0.1151 4 C2 0.4880 -4.3260 -0.4000 C.3 1 UNK 0.0127 5 C3 0.0440 -2.9280 0.0850 C.3 1 UNK 0.0173 6 Cl 2.3590 -5.0060 1.5050 Cl 1 UNK -0.1115 7 O 3.4770 -2.3720 -0.2310 O.2 1 UNK -0.2742 8 C4 0.2170 -4.4980 -1.8950 C.3 1 UNK 0.0286 9 Cl1 0.6110 -6.1870 -2.3870 Cl 1 UNK -0.1250 10 H 1.2215 -1.0957 -0.0107 H 1 UNK 0.1487 11 H1 2.5748 -4.8573 -0.8212 H 1 UNK 0.0565 12 H2 -0.0264 -5.1353 0.0746 H 1 UNK 0.0346 13 H3 -0.2936 -2.9737 1.0993 H 1 UNK 0.0466 14 H4 -0.7685 -2.5452 -0.4966 H 1 UNK 0.0466 15 H5 -0.8152 -4.2997 -2.0955 H 1 UNK 0.0433 16 H6 0.8257 -3.8141 -2.4487 H 1 UNK 0.0433 @BOND 1 9 8 1 2 8 4 1 3 4 3 1 4 4 5 1 5 7 2 2 6 2 3 1 7 2 1 am 8 3 6 1 9 1 5 1 10 1 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF06188 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2370 -2.0800 -0.0210 N.am 1 UNK -0.2698 2 C 2.3540 -2.8200 -0.1340 C.2 1 UNK 0.2379 3 C1 2.0070 -4.2920 -0.1120 C.3 1 UNK 0.1157 4 C2 0.4880 -4.3260 -0.4000 C.3 1 UNK 0.0133 5 C3 0.0440 -2.9280 0.0850 C.3 1 UNK 0.0255 6 Cl 2.3590 -5.0060 1.5050 Cl 1 UNK -0.1115 7 O 3.4770 -2.3720 -0.2310 O.2 1 UNK -0.2736 8 C4 2.3800 1.4150 0.0030 C.ar 1 UNK -0.0600 9 C5 2.4060 0.0350 -0.0060 C.ar 1 UNK -0.0403 10 C6 1.2150 -0.6810 -0.0130 C.ar 1 UNK 0.0363 11 C7 0.0020 -0.0040 -0.0120 C.ar 1 UNK -0.0403 12 C8 -0.0160 1.3770 -0.0030 C.ar 1 UNK -0.0600 13 C9 1.1710 2.0860 0.0040 C.ar 1 UNK -0.0616 14 C10 0.2170 -4.4980 -1.8950 C.3 1 UNK 0.0287 15 Cl1 0.6110 -6.1870 -2.3870 Cl 1 UNK -0.1250 16 H 2.5748 -4.8573 -0.8212 H 1 UNK 0.0565 17 H1 -0.0264 -5.1353 0.0746 H 1 UNK 0.0346 18 H2 -0.2936 -2.9737 1.0993 H 1 UNK 0.0472 19 H3 -0.7685 -2.5452 -0.4966 H 1 UNK 0.0472 20 H4 3.2644 1.9469 0.0090 H 1 UNK 0.0618 21 H5 3.3090 -0.4646 -0.0075 H 1 UNK 0.0636 22 H6 -0.8845 -0.5322 -0.0180 H 1 UNK 0.0636 23 H7 -0.9168 1.8805 -0.0015 H 1 UNK 0.0618 24 H8 1.1546 3.1179 0.0100 H 1 UNK 0.0618 25 H9 -0.8152 -4.2997 -2.0955 H 1 UNK 0.0433 26 H10 0.8257 -3.8141 -2.4487 H 1 UNK 0.0433 @BOND 1 15 14 1 2 14 4 1 3 4 3 1 4 4 5 1 5 7 2 2 6 2 3 1 7 2 1 am 8 3 6 1 9 1 10 1 10 1 5 1 11 10 11 ar 12 10 9 ar 13 11 12 ar 14 9 8 ar 15 12 13 ar 16 8 13 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 12 23 1 25 13 24 1 26 14 25 1 27 14 26 1 @MOLECULE FDBF06189 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2370 -2.0800 -0.0210 N.am 1 UNK -0.3140 2 C 2.3540 -2.8200 -0.1340 C.2 1 UNK 0.2309 3 C1 2.0070 -4.2920 -0.1120 C.3 1 UNK 0.1113 4 C2 0.4880 -4.3260 -0.4000 C.3 1 UNK -0.0126 5 C3 0.0440 -2.9280 0.0850 C.3 1 UNK 0.0134 6 Cl 2.3590 -5.0060 1.5050 Cl 1 UNK -0.1119 7 O 3.4770 -2.3720 -0.2310 O.2 1 UNK -0.2742 8 H 1.2215 -1.0957 -0.0107 H 1 UNK 0.1487 9 H1 2.5748 -4.8573 -0.8212 H 1 UNK 0.0561 10 H2 0.0036 -5.1027 0.1540 H 1 UNK 0.0299 11 H3 0.2448 -4.5278 -1.4223 H 1 UNK 0.0299 12 H4 -0.7409 -2.5487 -0.5354 H 1 UNK 0.0462 13 H5 -0.3357 -2.9564 1.0850 H 1 UNK 0.0462 @BOND 1 1 2 am 2 1 5 1 3 2 3 1 4 2 7 2 5 3 4 1 6 3 6 1 7 4 5 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 @MOLECULE FDBF06190 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 3.3450 0.0060 C.2 1 UNK 0.2621 2 N 0.4160 4.1300 0.0200 N.am 1 UNK -0.1494 3 C1 0.5210 5.4490 0.0320 C.2 1 UNK 0.2258 4 C2 1.7600 6.0610 0.0180 C.2 1 UNK 0.1111 5 C3 2.9090 5.2690 -0.0030 C.2 1 UNK 0.0511 6 C4 2.7590 3.8840 -0.0090 C.3 1 UNK 0.1505 7 Cl 4.1510 2.8480 -0.0350 Cl 1 UNK -0.1053 8 Cl1 1.8850 7.7920 0.0270 Cl 1 UNK -0.0775 9 F -0.5970 6.2070 0.0520 F 1 UNK -0.1850 10 N1 4.1760 5.8500 -0.0170 N.pl3 1 UNK -0.3585 11 O 1.3220 1.9970 0.0000 O.2 1 UNK -0.2716 12 H 3.6232 3.2532 -0.0200 H 1 UNK 0.0625 13 H1 4.9787 5.2802 -0.0318 H 1 UNK 0.1421 14 H2 4.2682 6.8302 -0.0121 H 1 UNK 0.1421 @BOND 1 7 6 1 2 10 5 1 3 6 5 1 4 6 1 1 5 5 4 2 6 11 1 2 7 1 2 1 8 4 8 1 9 4 3 1 10 2 3 2 11 3 9 1 12 6 12 1 13 10 13 1 14 10 14 1 @MOLECULE FDBF06191 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4820 3.3450 0.0060 C.ar 1 UNK 0.0508 2 N 0.4160 4.1300 0.0200 N.ar 1 UNK -0.2248 3 C1 0.5210 5.4490 0.0320 C.ar 1 UNK 0.2335 4 C2 1.7600 6.0610 0.0180 C.ar 1 UNK 0.1171 5 C3 2.9090 5.2690 -0.0030 C.ar 1 UNK 0.0676 6 C4 2.7590 3.8840 -0.0090 C.ar 1 UNK 0.0812 7 Cl 4.1510 2.8480 -0.0350 Cl 1 UNK -0.0800 8 Cl1 1.8850 7.7920 0.0270 Cl 1 UNK -0.0769 9 F -0.5970 6.2070 0.0520 F 1 UNK -0.1823 10 N1 4.1760 5.8500 -0.0170 N.pl3 1 UNK -0.3556 11 H 1.3608 2.3201 0.0063 H 1 UNK 0.0846 12 H1 4.2681 6.8302 -0.0126 H 1 UNK 0.1424 13 H2 4.9787 5.2802 -0.0313 H 1 UNK 0.1424 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 4 8 1 8 5 6 ar 9 5 10 1 10 6 7 1 11 1 11 1 12 10 12 1 13 10 13 1 @MOLECULE FDBF06192 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9825 -0.2009 -0.0110 C.3 1 UNK 0.0317 2 N 2.4355 -0.1539 0.1082 N.2 1 UNK -0.2576 3 C1 3.0720 -1.0957 -0.4862 C.2 1 UNK 0.1925 4 O 2.4838 -2.1293 -1.1513 O.2 1 UNK -0.4716 5 C2 3.4635 -2.9496 -1.8165 C.3 1 UNK 0.1491 6 C3 4.7440 -2.2051 -1.6023 C.2 1 UNK 0.1792 7 O1 5.8013 -2.4401 -2.1756 O.2 1 UNK -0.2933 8 C4 4.5572 -1.1793 -0.5474 C.3 1 UNK 0.0850 9 H 0.5696 0.7547 0.3272 H 1 UNK 0.0473 10 H1 0.5601 -0.9915 0.6165 H 1 UNK 0.0473 11 H2 0.6590 -0.3387 -1.0489 H 1 UNK 0.0473 12 H3 3.2117 -3.0216 -2.8765 H 1 UNK 0.0778 13 H4 3.5030 -3.9283 -1.3345 H 1 UNK 0.0778 14 H5 4.9907 -0.2214 -0.8392 H 1 UNK 0.0438 15 H6 4.9519 -1.5428 0.4030 H 1 UNK 0.0438 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 3 8 1 9 1 9 1 10 1 10 1 11 1 11 1 12 5 12 1 13 5 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF06193 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5920 -0.6720 -1.0300 C.2 1 UNK 0.0914 2 O 1.1770 -0.0710 -2.0780 O.2 1 UNK -0.4958 3 C1 1.6940 -1.0990 -2.9690 C.3 1 UNK 0.0959 4 C2 1.3260 -2.4100 -2.3060 C.2 1 UNK -0.1157 5 C3 0.6540 -2.0520 -1.1250 C.2 1 UNK 0.0026 6 O1 1.5610 -3.5330 -2.7090 O.3 1 UNK -0.8295 7 C4 0.0970 -3.0040 -0.1350 C.ar 1 UNK -0.0161 8 C5 -0.9530 -3.8490 -0.4900 C.ar 1 UNK -0.0540 9 C6 -1.4640 -4.7380 0.4340 C.ar 1 UNK -0.0612 10 C7 -0.9430 -4.7820 1.7150 C.ar 1 UNK -0.0617 11 C8 0.0950 -3.9410 2.0760 C.ar 1 UNK -0.0612 12 C9 0.6170 -3.0530 1.1580 C.ar 1 UNK -0.0540 13 H 0.1490 -0.1661 -0.2471 H 1 UNK 0.1029 14 H1 1.2385 -1.0244 -3.9343 H 1 UNK 0.0732 15 H2 2.7491 -1.0067 -3.1213 H 1 UNK 0.0732 16 H3 -1.3480 -3.8100 -1.4426 H 1 UNK 0.0624 17 H4 -2.2353 -5.3704 0.1691 H 1 UNK 0.0618 18 H5 -1.3303 -5.4451 2.4045 H 1 UNK 0.0618 19 H6 0.4792 -3.9781 3.0331 H 1 UNK 0.0618 20 H7 1.3910 -2.4261 1.4278 H 1 UNK 0.0624 @BOND 1 3 4 1 2 3 2 1 3 6 4 0 4 4 5 2 5 2 1 2 6 5 1 0 7 5 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 1 13 1 15 3 14 1 16 3 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 11 19 1 21 12 20 1 @MOLECULE FDBF06194 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0380 -0.9930 -4.3210 C.ar 1 UNK -0.0044 2 C1 1.7300 -1.3710 -5.4570 C.ar 1 UNK -0.0548 3 C2 1.1270 -1.2780 -6.6970 C.ar 1 UNK -0.0614 4 C3 -0.1650 -0.7980 -6.8030 C.ar 1 UNK -0.0617 5 C4 -0.8550 -0.4150 -5.6680 C.ar 1 UNK -0.0614 6 C5 -0.2530 -0.5120 -4.4270 C.ar 1 UNK -0.0548 7 C6 0.5920 -0.6720 -1.0300 C.2 1 UNK 0.0847 8 O 1.1770 -0.0710 -2.0780 O.2 1 UNK -0.4887 9 C7 1.6940 -1.0990 -2.9690 C.3 1 UNK 0.1310 10 C8 1.3260 -2.4100 -2.3060 C.2 1 UNK -0.1159 11 C9 0.6540 -2.0520 -1.1250 C.2 1 UNK -0.0405 12 O1 1.5610 -3.5330 -2.7090 O.3 1 UNK -0.8295 13 H 2.6971 -1.7227 -5.3788 H 1 UNK 0.0622 14 H1 1.6412 -1.5669 -7.5438 H 1 UNK 0.0618 15 H2 -0.6143 -0.7256 -7.7292 H 1 UNK 0.0618 16 H3 -1.8196 -0.0566 -5.7469 H 1 UNK 0.0618 17 H4 -0.7679 -0.2251 -3.5799 H 1 UNK 0.0622 18 H5 0.1490 -0.1661 -0.2471 H 1 UNK 0.1023 19 H6 2.7487 -1.0083 -3.1247 H 1 UNK 0.0820 20 H7 0.2667 -2.7149 -0.4353 H 1 UNK 0.0636 @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 1 9 1 8 9 10 1 9 9 8 1 10 12 10 0 11 10 11 2 12 8 7 2 13 11 7 0 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 9 19 1 21 11 20 1 @MOLECULE FDBF06195 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4610 0.0100 C.3 1 UNK 0.0317 2 N 0.0020 -0.0040 0.0020 N.2 1 UNK -0.2571 3 C1 0.5920 -0.6720 -1.0300 C.2 1 UNK 0.2002 4 O 1.1770 -0.0710 -2.0780 O.2 1 UNK -0.4712 5 C2 1.6940 -1.0990 -2.9690 C.3 1 UNK 0.1497 6 C3 1.3260 -2.4100 -2.3060 C.2 1 UNK 0.1866 7 C4 0.6540 -2.0520 -1.1250 C.3 1 UNK 0.1211 8 O1 1.5610 -3.5330 -2.7090 O.2 1 UNK -0.2926 9 C5 0.0970 -3.0040 -0.1350 C.ar 1 UNK -0.0282 10 C6 -0.9530 -3.8490 -0.4900 C.ar 1 UNK -0.0574 11 C7 -1.4640 -4.7380 0.4340 C.ar 1 UNK -0.0615 12 C8 -0.9430 -4.7820 1.7150 C.ar 1 UNK -0.0617 13 C9 0.0950 -3.9410 2.0760 C.ar 1 UNK -0.0615 14 C10 0.6170 -3.0530 1.1580 C.ar 1 UNK -0.0574 15 H -0.5189 1.8061 0.8903 H 1 UNK 0.0473 16 H1 -0.5355 1.8154 -0.8569 H 1 UNK 0.0473 17 H2 0.9858 1.8315 0.0024 H 1 UNK 0.0473 18 H3 1.2385 -1.0244 -3.9343 H 1 UNK 0.0778 19 H4 2.7491 -1.0067 -3.1213 H 1 UNK 0.0778 20 H5 0.2561 -2.7392 -0.4078 H 1 UNK 0.0524 21 H6 -1.3480 -3.8100 -1.4426 H 1 UNK 0.0621 22 H7 -2.2353 -5.3704 0.1691 H 1 UNK 0.0618 23 H8 -1.3303 -5.4451 2.4045 H 1 UNK 0.0618 24 H9 0.4792 -3.9781 3.0331 H 1 UNK 0.0618 25 H10 1.3910 -2.4261 1.4278 H 1 UNK 0.0621 @BOND 1 5 6 1 2 5 4 1 3 8 6 2 4 6 7 1 5 4 3 1 6 7 3 1 7 7 9 1 8 3 2 2 9 10 9 ar 10 10 11 ar 11 9 14 ar 12 2 1 1 13 11 12 ar 14 14 13 ar 15 12 13 ar 16 1 15 1 17 1 16 1 18 1 17 1 19 5 18 1 20 5 19 1 21 7 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 @MOLECULE FDBF06196 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0380 -0.9930 -4.3210 C.ar 1 UNK -0.0000 2 C1 1.7300 -1.3710 -5.4570 C.ar 1 UNK -0.0547 3 C2 1.1270 -1.2780 -6.6970 C.ar 1 UNK -0.0614 4 C3 -0.1650 -0.7980 -6.8030 C.ar 1 UNK -0.0617 5 C4 -0.8550 -0.4150 -5.6680 C.ar 1 UNK -0.0614 6 C5 -0.2530 -0.5120 -4.4270 C.ar 1 UNK -0.0547 7 C6 -0.0180 1.4610 0.0100 C.3 1 UNK 0.0317 8 N 0.0020 -0.0040 0.0020 N.2 1 UNK -0.2576 9 C7 0.5920 -0.6720 -1.0300 C.2 1 UNK 0.1932 10 O 1.1770 -0.0710 -2.0780 O.2 1 UNK -0.4636 11 C8 1.6940 -1.0990 -2.9690 C.3 1 UNK 0.1844 12 C9 1.3260 -2.4100 -2.3060 C.2 1 UNK 0.1868 13 C10 0.6540 -2.0520 -1.1250 C.3 1 UNK 0.0856 14 O1 1.5610 -3.5330 -2.7090 O.2 1 UNK -0.2926 15 H 2.6971 -1.7227 -5.3788 H 1 UNK 0.0622 16 H1 1.6412 -1.5669 -7.5438 H 1 UNK 0.0618 17 H2 -0.6143 -0.7256 -7.7292 H 1 UNK 0.0618 18 H3 -1.8196 -0.0566 -5.7469 H 1 UNK 0.0618 19 H4 -0.7679 -0.2251 -3.5799 H 1 UNK 0.0622 20 H5 -0.5189 1.8061 0.8903 H 1 UNK 0.0473 21 H6 -0.5355 1.8154 -0.8569 H 1 UNK 0.0473 22 H7 0.9858 1.8315 0.0024 H 1 UNK 0.0473 23 H8 2.7487 -1.0083 -3.1247 H 1 UNK 0.0866 24 H9 1.1821 -2.4443 -0.2811 H 1 UNK 0.0439 25 H10 -0.3377 -2.4534 -1.1430 H 1 UNK 0.0439 @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 1 11 1 8 11 12 1 9 11 10 1 10 14 12 2 11 12 13 1 12 10 9 1 13 13 9 1 14 9 8 2 15 8 7 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 11 23 1 25 13 24 1 26 13 25 1 @MOLECULE FDBF06197 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5920 -0.6720 -1.0300 C.2 1 UNK 0.0837 2 O 1.1770 -0.0710 -2.0780 O.2 1 UNK -0.4965 3 C1 1.6940 -1.0990 -2.9690 C.3 1 UNK 0.0954 4 C2 1.3260 -2.4100 -2.3060 C.2 1 UNK -0.1237 5 C3 0.6540 -2.0520 -1.1250 C.2 1 UNK -0.0412 6 O1 1.5610 -3.5330 -2.7090 O.3 1 UNK -0.8299 7 H 0.1490 -0.1661 -0.2471 H 1 UNK 0.1023 8 H1 2.7559 -1.0122 -3.0680 H 1 UNK 0.0731 9 H2 1.2878 -1.0185 -3.9556 H 1 UNK 0.0731 10 H3 0.2667 -2.7149 -0.4353 H 1 UNK 0.0636 @BOND 1 1 2 2 2 1 5 0 3 2 3 1 4 3 4 1 5 4 5 2 6 4 6 0 7 1 7 1 8 3 8 1 9 3 9 1 10 5 10 1 @MOLECULE FDBF06198 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0260 -2.6690 -2.1980 C.ar 1 UNK 0.0369 2 C1 -1.5340 -1.3750 -2.3880 C.ar 1 UNK -0.0496 3 C2 -0.9440 -0.7090 -1.3510 C.ar 1 UNK -0.0610 4 C3 -0.8210 -1.3280 -0.1030 C.ar 1 UNK -0.0617 5 C4 -1.3080 -2.6250 0.0850 C.ar 1 UNK -0.0610 6 C5 -1.9030 -3.2880 -0.9490 C.ar 1 UNK -0.0496 7 C6 -4.6280 -4.4760 -4.2700 C.3 1 UNK 0.0031 8 N -3.8360 -4.0300 -3.1210 N.am 1 UNK -0.3036 9 C7 -2.6690 -3.3860 -3.3160 C.2 1 UNK 0.2461 10 O -2.1460 -3.3940 -4.4130 O.2 1 UNK -0.2700 11 C8 -4.3130 -4.2860 -1.7590 C.3 1 UNK 0.0031 12 H -1.6163 -0.9223 -3.3117 H 1 UNK 0.0625 13 H1 -0.5893 0.2503 -1.4887 H 1 UNK 0.0618 14 H2 -0.3708 -0.8274 0.6791 H 1 UNK 0.0618 15 H3 -1.2175 -3.0813 1.0062 H 1 UNK 0.0618 16 H4 -2.2621 -4.2455 -0.8098 H 1 UNK 0.0625 17 H5 -4.1272 -4.2040 -5.1756 H 1 UNK 0.0428 18 H6 -5.5911 -4.0107 -4.2415 H 1 UNK 0.0428 19 H7 -4.7441 -5.5390 -4.2321 H 1 UNK 0.0428 20 H8 -5.2487 -4.8034 -1.8001 H 1 UNK 0.0428 21 H9 -4.4419 -3.3561 -1.2456 H 1 UNK 0.0428 22 H10 -3.5966 -4.8853 -1.2370 H 1 UNK 0.0428 @BOND 1 10 9 2 2 7 8 1 3 9 8 am 4 9 1 1 5 8 11 1 6 2 1 ar 7 2 3 ar 8 1 6 ar 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 7 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF06199 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.2250 -0.6630 0.9340 N.2 1 UNK -0.2204 2 C -0.7680 -0.6810 2.1160 C.2 1 UNK 0.1733 3 O -0.1810 -0.0260 3.1370 O.2 1 UNK -0.4976 4 C1 -2.0260 -2.6690 -2.1980 C.ar 1 UNK 0.0370 5 C2 -1.5340 -1.3750 -2.3880 C.ar 1 UNK -0.0476 6 C3 -0.9440 -0.7090 -1.3510 C.ar 1 UNK -0.0355 7 C4 -0.8210 -1.3280 -0.1030 C.ar 1 UNK 0.0671 8 C5 -1.3080 -2.6250 0.0850 C.ar 1 UNK -0.0355 9 C6 -1.9030 -3.2880 -0.9490 C.ar 1 UNK -0.0476 10 C7 -4.6280 -4.4760 -4.2700 C.3 1 UNK 0.0031 11 N1 -3.8360 -4.0300 -3.1210 N.am 1 UNK -0.3036 12 C8 -2.6690 -3.3860 -3.3160 C.2 1 UNK 0.2461 13 O1 -2.1460 -3.3940 -4.4130 O.2 1 UNK -0.2700 14 C9 -4.3130 -4.2860 -1.7590 C.3 1 UNK 0.0031 15 H -1.6482 -1.1968 2.2718 H 1 UNK 0.1248 16 H1 0.6181 0.4423 2.9955 H 1 UNK 0.2931 17 H2 -1.6163 -0.9223 -3.3117 H 1 UNK 0.0626 18 H3 -0.5893 0.2503 -1.4887 H 1 UNK 0.0639 19 H4 -1.2175 -3.0813 1.0062 H 1 UNK 0.0639 20 H5 -2.2621 -4.2455 -0.8098 H 1 UNK 0.0626 21 H6 -4.1272 -4.2040 -5.1756 H 1 UNK 0.0428 22 H7 -5.5911 -4.0107 -4.2415 H 1 UNK 0.0428 23 H8 -4.7441 -5.5390 -4.2321 H 1 UNK 0.0428 24 H9 -5.2487 -4.8034 -1.8001 H 1 UNK 0.0428 25 H10 -4.4419 -3.3561 -1.2456 H 1 UNK 0.0428 26 H11 -3.5966 -4.8853 -1.2370 H 1 UNK 0.0428 @BOND 1 13 12 2 2 10 11 1 3 12 11 am 4 12 4 1 5 11 14 1 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 7 1 1 13 1 2 2 14 2 3 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 21 10 21 1 22 10 22 1 23 10 23 1 24 14 24 1 25 14 25 1 26 14 26 1 @MOLECULE FDBF06200 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7220 -2.0760 0.7290 C.3 1 UNK 0.2826 2 F -3.5580 -0.7000 0.9230 F 1 UNK -0.1972 3 F1 -2.7900 -2.5280 -0.2110 F 1 UNK -0.1972 4 S -3.4670 -2.9420 2.2970 S.3 1 UNK -0.1092 5 H -4.7118 -2.2704 0.3722 H 1 UNK 0.1140 6 H1 -2.2091 -2.6956 2.7516 H 1 UNK 0.1070 @BOND 1 3 1 1 2 1 2 1 3 1 4 1 4 1 5 1 5 4 6 1 @MOLECULE FDBF06201 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2070 1.7970 0.7770 C.3 1 UNK -0.0285 2 C1 -0.0910 0.4310 0.1560 C.3 1 UNK 0.1488 3 C2 0.3560 0.4240 -1.2830 C.2 1 UNK 0.3355 4 O -0.4580 0.3110 -2.1680 O.2 1 UNK -0.2479 5 O1 1.6600 0.5430 -1.5810 O.3 1 UNK -0.4661 6 C3 2.0190 0.5290 -2.9880 C.3 1 UNK 0.0817 7 O2 -1.4960 0.1750 0.2190 O.3 1 UNK -0.3809 8 H 1.2587 1.9885 0.7298 H 1 UNK 0.0260 9 H1 -0.1108 1.8013 1.7987 H 1 UNK 0.0260 10 H2 -0.3185 2.5566 0.2369 H 1 UNK 0.0260 11 H3 0.4350 -0.3280 0.6965 H 1 UNK 0.0707 12 H4 3.0796 0.6309 -3.0865 H 1 UNK 0.0661 13 H5 1.5347 1.3417 -3.4878 H 1 UNK 0.0661 14 H6 1.7073 -0.3959 -3.4264 H 1 UNK 0.0661 15 H7 -1.9724 0.8633 -0.2711 H 1 UNK 0.2105 @BOND 1 6 5 1 2 4 3 2 3 5 3 1 4 3 2 1 5 2 7 1 6 2 1 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 @MOLECULE FDBF06202 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9720 -0.3710 1.3680 C.ar 1 UNK 0.1175 2 C1 -3.2850 -0.7390 1.4460 C.ar 1 UNK -0.0125 3 C2 -3.7780 -1.3100 2.6310 C.ar 1 UNK -0.0144 4 C3 -2.9050 -1.4850 3.7350 C.ar 1 UNK -0.0177 5 C4 -1.5610 -1.0890 3.6210 C.ar 1 UNK -0.0506 6 C5 -1.1130 -0.5440 2.4580 C.ar 1 UNK -0.0196 7 C6 -3.3990 -2.0500 4.9230 C.ar 1 UNK -0.0540 8 C7 -4.7050 -2.4220 5.0020 C.ar 1 UNK -0.0612 9 C8 -5.5680 -2.2510 3.9150 C.ar 1 UNK -0.0612 10 C9 -5.1210 -1.7060 2.7450 C.ar 1 UNK -0.0539 11 O -1.4960 0.1750 0.2190 O.3 1 UNK -0.5067 12 H -3.9118 -0.5983 0.6383 H 1 UNK 0.0660 13 H1 -0.9161 -1.2114 4.4173 H 1 UNK 0.0625 14 H2 -0.1257 -0.2542 2.3789 H 1 UNK 0.0654 15 H3 -2.7731 -2.1823 5.7328 H 1 UNK 0.0624 16 H4 -5.0640 -2.8362 5.8764 H 1 UNK 0.0618 17 H5 -6.5552 -2.5403 3.9979 H 1 UNK 0.0618 18 H6 -5.7666 -1.5858 1.9489 H 1 UNK 0.0624 19 H7 -2.0665 0.2935 -0.5148 H 1 UNK 0.2921 @BOND 1 11 1 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 6 5 ar 6 3 10 ar 7 3 4 ar 8 10 9 ar 9 5 4 ar 10 4 7 ar 11 9 8 ar 12 7 8 ar 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 10 18 1 20 11 19 1 @MOLECULE FDBF06203 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9720 -0.3710 1.3680 C.ar 1 UNK 0.1175 2 C1 -3.2850 -0.7390 1.4460 C.ar 1 UNK -0.0124 3 C2 -3.7780 -1.3100 2.6310 C.ar 1 UNK -0.0110 4 C3 -2.9050 -1.4850 3.7350 C.ar 1 UNK -0.0174 5 C4 -1.5610 -1.0890 3.6210 C.ar 1 UNK -0.0506 6 C5 -1.1130 -0.5440 2.4580 C.ar 1 UNK -0.0196 7 C6 -3.3990 -2.0500 4.9230 C.ar 1 UNK -0.0506 8 C7 -4.7050 -2.4220 5.0020 C.ar 1 UNK -0.0196 9 C8 -5.5680 -2.2510 3.9150 C.ar 1 UNK 0.1175 10 C9 -5.1210 -1.7060 2.7450 C.ar 1 UNK -0.0124 11 O -6.8670 -2.6330 4.0230 O.3 1 UNK -0.5067 12 O1 -1.4960 0.1750 0.2190 O.3 1 UNK -0.5067 13 H -3.9118 -0.5983 0.6383 H 1 UNK 0.0660 14 H1 -0.9161 -1.2114 4.4173 H 1 UNK 0.0625 15 H2 -0.1257 -0.2542 2.3789 H 1 UNK 0.0654 16 H3 -2.7731 -2.1823 5.7328 H 1 UNK 0.0625 17 H4 -5.0640 -2.8362 5.8764 H 1 UNK 0.0654 18 H5 -5.7666 -1.5858 1.9489 H 1 UNK 0.0660 19 H6 -7.4501 -2.5210 3.2981 H 1 UNK 0.2921 20 H7 -2.0665 0.2935 -0.5148 H 1 UNK 0.2921 @BOND 1 12 1 1 2 1 2 ar 3 1 6 ar 4 2 3 ar 5 6 5 ar 6 3 10 ar 7 3 4 ar 8 10 9 ar 9 5 4 ar 10 4 7 ar 11 9 11 1 12 9 8 ar 13 7 8 ar 14 2 13 1 15 5 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 10 18 1 20 11 19 1 21 12 20 1 @MOLECULE FDBF06204 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1630 5.3790 0.4340 C.3 1 UNK 0.0806 2 C1 7.3320 5.1500 1.9520 C.3 1 UNK 0.0736 3 O 8.7280 5.2620 2.2540 O.3 1 UNK -0.3771 4 C2 9.4730 5.5050 1.0490 C.3 1 UNK 0.0502 5 C3 8.4600 6.1530 0.0710 C.3 1 UNK -0.0012 6 O1 6.0060 6.1730 0.1650 O.3 1 UNK -0.3894 7 H 7.0289 4.4765 -0.1249 H 1 UNK 0.0617 8 H1 6.9787 4.1750 2.2155 H 1 UNK 0.0585 9 H2 6.7685 5.8715 2.5060 H 1 UNK 0.0585 10 H3 10.2891 6.1703 1.2397 H 1 UNK 0.0560 11 H4 9.8954 4.6061 0.6509 H 1 UNK 0.0560 12 H5 8.3552 7.2024 0.2517 H 1 UNK 0.0313 13 H6 8.7387 6.0887 -0.9601 H 1 UNK 0.0313 14 H7 6.0699 7.0117 0.6482 H 1 UNK 0.2099 @BOND 1 5 1 1 2 5 4 1 3 6 1 1 4 1 2 1 5 4 3 1 6 2 3 1 7 1 7 1 8 2 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 @MOLECULE FDBF06205 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 P 1.5530 4.0770 1.7210 P.3 1 UNK 0.3248 2 O 2.7540 3.4670 2.3360 O.3 1 UNK -0.3242 3 O1 1.7060 5.6790 1.7190 O.2 1 UNK -0.2591 4 O2 0.2480 3.6630 2.5690 O.3 1 UNK -0.3242 5 C 1.3790 3.4800 0.0080 C.3 1 UNK 0.0378 6 H 3.5404 3.7160 1.8257 H 1 UNK 0.2197 7 H1 -0.5391 4.0623 2.1666 H 1 UNK 0.2197 8 H2 2.2461 3.7551 -0.5554 H 1 UNK 0.0351 9 H3 0.5106 3.9196 -0.4364 H 1 UNK 0.0351 10 H4 1.2781 2.4148 0.0100 H 1 UNK 0.0351 @BOND 1 5 1 1 2 3 1 2 3 1 2 1 4 1 4 1 5 2 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 5 10 1 @MOLECULE FDBF06206 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3790 3.4800 0.0080 C.3 1 UNK -0.0445 2 N 1.3600 2.0110 -0.0000 N.4 1 UNK 0.2289 3 C1 -0.0180 1.5030 0.0100 C.3 1 UNK 0.0066 4 C2 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0862 5 O 1.0560 -0.5940 -0.0110 O.co2 1 UNK -0.5444 6 O1 -1.1510 -0.6910 0.0090 O.co2 1 UNK -0.5444 7 H 2.3923 3.8236 0.0005 H 1 UNK 0.0777 8 H1 0.8874 3.8383 0.8883 H 1 UNK 0.0777 9 H2 0.8711 3.8480 -0.8589 H 1 UNK 0.0777 10 H3 1.8486 1.6665 0.8264 H 1 UNK 0.2014 11 H4 1.8209 1.6844 -0.8493 H 1 UNK 0.2014 12 H5 -0.5351 1.8574 -0.8571 H 1 UNK 0.0878 13 H6 -0.5190 1.8484 0.8901 H 1 UNK 0.0878 @BOND 1 5 4 ar 2 2 1 1 3 2 3 1 4 4 6 ar 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 3 13 1 @MOLECULE FDBF06207 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6150 -7.4320 3.8340 O.3 1 UNK -0.5028 2 C 2.5160 -8.7810 3.6990 C.ar 1 UNK 0.1705 3 C1 3.4370 -9.4710 2.9210 C.ar 1 UNK 0.1660 4 C2 3.3360 -10.8450 2.7890 C.ar 1 UNK -0.0227 5 C3 2.3140 -11.5280 3.4210 C.ar 1 UNK -0.0574 6 C4 1.3930 -10.8420 4.1920 C.ar 1 UNK -0.0397 7 C5 1.4920 -9.4700 4.3320 C.ar 1 UNK 0.0852 8 Cl 0.3350 -8.6110 5.3000 Cl 1 UNK -0.0797 9 F 4.4350 -8.8040 2.3020 F 1 UNK -0.2016 10 H 3.3072 -6.9679 3.4058 H 1 UNK 0.2923 11 H1 4.0244 -11.3600 2.2182 H 1 UNK 0.0647 12 H2 2.2379 -12.5520 3.3174 H 1 UNK 0.0619 13 H3 0.6313 -11.3547 4.6632 H 1 UNK 0.0633 @BOND 1 9 3 1 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 5 6 ar 6 2 1 1 7 2 7 ar 8 6 7 ar 9 7 8 1 10 1 10 1 11 4 11 1 12 5 12 1 13 6 13 1 @MOLECULE FDBF06209 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.1590 -0.8260 0.8110 O.2 1 UNK -0.2717 2 C 6.8480 0.2910 0.4680 C.2 1 UNK 0.2577 3 N 6.2070 1.4390 0.3280 N.am 1 UNK -0.1873 4 C1 6.8400 2.5500 0.0000 C.2 1 UNK 0.0201 5 C2 8.2030 2.5500 -0.2200 C.2 1 UNK -0.0480 6 C3 8.9120 1.3640 -0.0880 C.2 1 UNK -0.0565 7 C4 8.2210 0.2160 0.2620 C.3 1 UNK 0.1303 8 Cl 9.0580 -1.2940 0.4410 Cl 1 UNK -0.1073 9 H 6.3091 3.4301 -0.0932 H 1 UNK 0.0802 10 H1 8.6894 3.4223 -0.4798 H 1 UNK 0.0628 11 H2 9.9313 1.3383 -0.2471 H 1 UNK 0.0592 12 H3 8.6876 -0.7410 0.3687 H 1 UNK 0.0606 @BOND 1 5 6 2 2 5 4 1 3 6 7 1 4 4 3 2 5 7 8 1 6 7 2 1 7 3 2 1 8 2 1 2 9 4 9 1 10 5 10 1 11 6 11 1 12 7 12 1 @MOLECULE FDBF06210 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.1590 -0.8260 0.8110 O.2 1 UNK -0.2717 2 C 8.9130 3.8240 -0.5980 C.3 1 UNK 0.4184 3 F 8.9270 3.9540 -1.9910 F 1 UNK -0.1659 4 F1 8.2430 4.9160 -0.0350 F 1 UNK -0.1659 5 F2 10.2270 3.7860 -0.1200 F 1 UNK -0.1659 6 C1 6.8480 0.2910 0.4680 C.2 1 UNK 0.2578 7 N 6.2070 1.4390 0.3280 N.am 1 UNK -0.1868 8 C2 6.8400 2.5500 0.0000 C.2 1 UNK 0.0317 9 C3 8.2030 2.5500 -0.2200 C.2 1 UNK 0.0685 10 C4 8.9120 1.3640 -0.0880 C.2 1 UNK -0.0448 11 C5 8.2210 0.2160 0.2620 C.3 1 UNK 0.1308 12 Cl 9.0580 -1.2940 0.4410 Cl 1 UNK -0.1073 13 H 6.3091 3.4301 -0.0932 H 1 UNK 0.0808 14 H1 9.9313 1.3383 -0.2471 H 1 UNK 0.0597 15 H2 8.6876 -0.7410 0.3687 H 1 UNK 0.0606 @BOND 1 3 2 1 2 2 9 1 3 2 5 1 4 2 4 1 5 9 10 2 6 9 8 1 7 10 11 1 8 8 7 2 9 11 12 1 10 11 6 1 11 7 6 1 12 6 1 2 13 8 13 1 14 10 14 1 15 11 15 1 @MOLECULE FDBF06211 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.1590 -0.8260 0.8110 O.3 1 UNK -0.4366 2 C 2.0450 -0.5720 1.0430 C.ar 1 UNK 0.1171 3 C1 2.8020 -0.6500 2.2030 C.ar 1 UNK -0.0167 4 C2 4.1780 -0.7400 2.1250 C.ar 1 UNK -0.0158 5 C3 4.8040 -0.7420 0.8870 C.ar 1 UNK 0.1306 6 C4 4.0480 -0.6580 -0.2730 C.ar 1 UNK -0.0158 7 C5 2.6710 -0.5730 -0.1950 C.ar 1 UNK -0.0167 8 O1 0.6900 -0.4880 1.1190 O.3 1 UNK -0.5068 9 C6 6.8480 0.2910 0.4680 C.ar 1 UNK 0.2390 10 N 6.2070 1.4390 0.3280 N.ar 1 UNK -0.2198 11 C7 6.8400 2.5500 0.0000 C.ar 1 UNK 0.0315 12 C8 8.2030 2.5500 -0.2200 C.ar 1 UNK -0.0420 13 C9 8.9120 1.3640 -0.0880 C.ar 1 UNK -0.0368 14 C10 8.2210 0.2160 0.2620 C.ar 1 UNK 0.1028 15 Cl 9.0580 -1.2940 0.4410 Cl 1 UNK -0.0780 16 H 2.3369 -0.6408 3.1242 H 1 UNK 0.0655 17 H1 4.7405 -0.8058 2.9877 H 1 UNK 0.0655 18 H2 4.5138 -0.6590 -1.1939 H 1 UNK 0.0655 19 H3 2.1082 -0.5103 -1.0578 H 1 UNK 0.0655 20 H4 0.1792 -0.4353 0.3353 H 1 UNK 0.2921 21 H5 6.3091 3.4301 -0.0932 H 1 UNK 0.0831 22 H6 8.6894 3.4223 -0.4798 H 1 UNK 0.0633 23 H7 9.9313 1.3383 -0.2471 H 1 UNK 0.0634 @BOND 1 6 7 ar 2 6 5 ar 3 12 13 ar 4 12 11 ar 5 7 2 ar 6 13 14 ar 7 11 10 ar 8 14 15 1 9 14 9 ar 10 10 9 ar 11 9 1 1 12 1 5 1 13 5 4 ar 14 2 8 1 15 2 3 ar 16 4 3 ar 17 3 16 1 18 4 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 @MOLECULE FDBF06212 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.8480 0.2910 0.4680 C.ar 1 UNK 0.0459 2 N 6.2070 1.4390 0.3280 N.ar 1 UNK -0.2618 3 C1 6.8400 2.5500 0.0000 C.ar 1 UNK 0.0276 4 C2 8.2030 2.5500 -0.2200 C.ar 1 UNK -0.0422 5 C3 8.9120 1.3640 -0.0880 C.ar 1 UNK -0.0405 6 C4 8.2210 0.2160 0.2620 C.ar 1 UNK 0.0590 7 Cl 9.0580 -1.2940 0.4410 Cl 1 UNK -0.0820 8 H 6.3240 -0.5577 0.7328 H 1 UNK 0.0844 9 H1 6.3091 3.4301 -0.0932 H 1 UNK 0.0829 10 H2 8.6894 3.4223 -0.4798 H 1 UNK 0.0633 11 H3 9.9313 1.3383 -0.2471 H 1 UNK 0.0633 @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 1 8 1 9 3 9 1 10 4 10 1 11 5 11 1 @MOLECULE FDBF06213 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0140 1.2030 0.0090 C.2 1 UNK 0.1709 2 O 0.0020 -0.0040 0.0020 O.2 1 UNK -0.2965 3 C1 1.2800 1.9750 0.0000 C.3 1 UNK 0.2452 4 Cl 2.6670 0.8220 -0.0190 Cl 1 UNK -0.0756 5 Cl1 1.3480 3.0200 -1.4670 Cl 1 UNK -0.0756 6 Cl2 1.3760 3.0040 1.4770 Cl 1 UNK -0.0756 7 H -0.9147 1.7066 0.0212 H 1 UNK 0.1071 @BOND 1 5 3 1 2 4 3 1 3 3 1 1 4 3 6 1 5 2 1 2 6 1 7 1 @MOLECULE FDBF06215 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0234 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0522 3 N 0.0210 -0.6500 1.1070 N.2 1 UNK -0.0846 4 C2 -0.0000 -0.7500 -1.3070 C.3 1 UNK -0.0234 5 O 0.0230 -0.0460 2.1650 O.3 1 UNK -0.3207 6 C3 0.0440 -0.7830 3.2860 C.2 1 UNK 0.3240 7 O1 0.0600 -1.9900 3.2160 O.2 1 UNK -0.2520 8 H -0.0135 1.8544 1.0206 H 1 UNK 0.0290 9 H1 -0.9009 1.8506 -0.4845 H 1 UNK 0.0290 10 H2 0.8462 1.8739 -0.5004 H 1 UNK 0.0290 11 H3 -0.0170 -0.0502 -2.1163 H 1 UNK 0.0290 12 H4 -0.8657 -1.3766 -1.3591 H 1 UNK 0.0290 13 H5 0.8813 -1.3529 -1.3753 H 1 UNK 0.0290 14 H6 0.0465 -0.3196 4.2081 H 1 UNK 0.1538 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 5 6 1 6 6 7 2 7 1 8 1 8 1 9 1 9 1 10 1 10 4 11 1 11 4 12 1 12 4 13 1 13 6 14 1 @MOLECULE FDBF06216 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5490 -2.0940 1.2510 C.3 1 UNK 0.0138 2 C1 -0.2680 1.4150 -0.0400 C.3 1 UNK 0.0259 3 N 0.0380 -0.0170 0.0090 N.am 1 UNK -0.1798 4 C2 0.3130 -0.6070 1.1890 C.2 1 UNK 0.2309 5 O 0.3690 0.0580 2.2020 O.2 1 UNK -0.2743 6 S 0.0450 -0.9100 -1.3850 S.O2 1 UNK 0.0444 7 O1 -0.4620 -2.1780 -0.9910 O.2 1 UNK -0.1552 8 O2 -0.6520 -0.1020 -2.3230 O.2 1 UNK -0.1552 9 C3 1.7980 -1.0370 -1.8330 C.3 1 UNK 0.0738 10 H 0.4600 -2.5105 0.2694 H 1 UNK 0.0323 11 H1 -0.1764 -2.5437 1.8963 H 1 UNK 0.0323 12 H2 1.5310 -2.2837 1.6313 H 1 UNK 0.0323 13 H3 -0.4586 1.7046 -1.0523 H 1 UNK 0.0447 14 H4 0.5640 1.9707 0.3393 H 1 UNK 0.0447 15 H5 -1.1329 1.6155 0.5572 H 1 UNK 0.0447 16 H6 1.8955 -1.6057 -2.7341 H 1 UNK 0.0482 17 H7 2.3333 -1.5234 -1.0445 H 1 UNK 0.0482 18 H8 2.1993 -0.0568 -1.9847 H 1 UNK 0.0482 @BOND 1 8 6 2 2 9 6 1 3 6 7 2 4 6 3 1 5 2 3 1 6 3 4 am 7 4 1 1 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 2 15 1 15 9 16 1 16 9 17 1 17 9 18 1 @MOLECULE FDBF06217 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2680 1.4150 -0.0400 C.3 1 UNK 0.0256 2 N 0.0380 -0.0170 0.0090 N.am 1 UNK -0.1822 3 C1 0.3130 -0.6070 1.1890 C.2 1 UNK 0.2210 4 O 0.3690 0.0580 2.2020 O.2 1 UNK -0.2778 5 S 0.0450 -0.9100 -1.3850 S.O2 1 UNK 0.0443 6 O1 -0.4620 -2.1780 -0.9910 O.2 1 UNK -0.1552 7 O2 -0.6520 -0.1020 -2.3230 O.2 1 UNK -0.1552 8 C2 1.7980 -1.0370 -1.8330 C.3 1 UNK 0.0738 9 H -0.2258 1.8228 0.9484 H 1 UNK 0.0447 10 H1 -1.2492 1.5565 -0.4426 H 1 UNK 0.0447 11 H2 0.4475 1.9116 -0.6615 H 1 UNK 0.0447 12 H3 0.4760 -1.6252 1.2309 H 1 UNK 0.1269 13 H4 2.3059 -1.6482 -1.1165 H 1 UNK 0.0482 14 H5 2.2353 -0.0605 -1.8426 H 1 UNK 0.0482 15 H6 1.8869 -1.4772 -2.8042 H 1 UNK 0.0482 @BOND 1 1 2 1 2 2 3 am 3 2 5 1 4 3 4 2 5 5 6 2 6 5 7 2 7 5 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 3 12 1 12 8 13 1 13 8 14 1 14 8 15 1 @MOLECULE FDBF06218 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1740 -0.9050 -0.7170 C.3 1 UNK 0.1106 2 N 0.5070 -2.3370 -0.8330 N.pl3 1 UNK -0.3233 3 C1 1.8640 -2.3970 -0.9440 C.2 1 UNK 0.0745 4 N1 2.4220 -1.2090 -0.9140 N.am 1 UNK -0.1719 5 C2 1.5290 -0.2290 -0.7820 C.2 1 UNK 0.2606 6 O 1.7550 0.9640 -0.7250 O.2 1 UNK -0.2713 7 C3 -0.7120 -0.4610 -1.8830 C.3 1 UNK -0.0349 8 C4 -0.7310 0.8910 0.7650 C.3 1 UNK -0.0603 9 C5 -0.5110 -0.6160 0.6200 C.3 1 UNK -0.0171 10 C6 -1.8600 -1.3350 0.6680 C.3 1 UNK -0.0603 11 H -0.1220 -3.0943 -0.8307 H 1 UNK 0.1477 12 H1 2.3935 -3.2775 -1.0408 H 1 UNK 0.0969 13 H2 -0.2164 -0.6711 -2.8077 H 1 UNK 0.0255 14 H3 -0.8985 0.5900 -1.8091 H 1 UNK 0.0255 15 H4 -1.6406 -0.9914 -1.8475 H 1 UNK 0.0255 16 H5 0.2128 1.3941 0.7314 H 1 UNK 0.0233 17 H6 -1.2099 1.0932 1.7003 H 1 UNK 0.0233 18 H7 -1.3498 1.2398 -0.0353 H 1 UNK 0.0233 19 H8 0.1076 -0.9649 1.4203 H 1 UNK 0.0321 20 H9 -2.4787 -0.9862 -0.1322 H 1 UNK 0.0233 21 H10 -2.3388 -1.1328 1.6033 H 1 UNK 0.0233 22 H11 -1.7062 -2.3890 0.5665 H 1 UNK 0.0233 @BOND 1 7 1 1 2 3 4 2 3 3 2 1 4 4 5 1 5 2 1 1 6 5 6 2 7 5 1 1 8 1 9 1 9 9 10 1 10 9 8 1 11 2 11 1 12 3 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 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF06219 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1740 -0.9050 -0.7170 C.3 1 UNK 0.0970 2 N 0.5070 -2.3370 -0.8330 N.pl3 1 UNK -0.3259 3 C1 1.8640 -2.3970 -0.9440 C.2 1 UNK 0.0743 4 N1 2.4220 -1.2090 -0.9140 N.am 1 UNK -0.1721 5 C2 1.5290 -0.2290 -0.7820 C.2 1 UNK 0.2572 6 O 1.7550 0.9640 -0.7250 O.2 1 UNK -0.2716 7 C3 -0.7120 -0.4610 -1.8830 C.3 1 UNK -0.0381 8 H -0.3708 -0.6684 0.1730 H 1 UNK 0.0592 9 H1 -0.1220 -3.0943 -0.8307 H 1 UNK 0.1475 10 H2 2.3935 -3.2775 -1.0408 H 1 UNK 0.0969 11 H3 -0.2173 -0.6732 -2.8078 H 1 UNK 0.0252 12 H4 -0.8967 0.5904 -1.8104 H 1 UNK 0.0252 13 H5 -1.6415 -0.9898 -1.8462 H 1 UNK 0.0252 @BOND 1 1 2 1 2 1 7 1 3 1 5 1 4 2 3 1 5 3 4 2 6 4 5 1 7 5 6 2 8 1 8 1 9 2 9 1 10 3 10 1 11 7 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF06220 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6210 -3.6580 -1.0820 C.ar 1 UNK -0.0527 2 C1 2.3330 -4.5460 -2.1360 C.ar 1 UNK -0.0027 3 C2 3.0590 -5.7280 -2.2570 C.ar 1 UNK -0.0527 4 C3 4.0480 -6.0290 -1.3390 C.ar 1 UNK -0.0582 5 C4 4.3270 -5.1590 -0.2990 C.ar 1 UNK -0.0504 6 C5 3.6220 -3.9780 -0.1660 C.ar 1 UNK -0.0582 7 C6 5.4080 -5.5020 0.6940 C.3 1 UNK -0.0397 8 C7 1.2750 -4.2200 -3.1150 C.2 1 UNK 0.0717 9 O 0.7210 -3.1400 -3.0740 O.co2 1 UNK -0.5446 10 O1 0.9240 -5.1210 -4.0530 O.co2 1 UNK -0.5446 11 H 2.0942 -2.7755 -0.9881 H 1 UNK 0.0624 12 H1 2.8588 -6.3794 -3.0320 H 1 UNK 0.0624 13 H2 4.5816 -6.9077 -1.4296 H 1 UNK 0.0620 14 H3 3.8363 -3.3333 0.6109 H 1 UNK 0.0620 15 H4 5.8426 -6.4453 0.4365 H 1 UNK 0.0278 16 H5 4.9855 -5.5600 1.6753 H 1 UNK 0.0278 17 H6 6.1632 -4.7443 0.6750 H 1 UNK 0.0278 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 7 1 9 8 9 ar 10 8 10 ar 11 1 11 1 12 3 12 1 13 4 13 1 14 6 14 1 15 7 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF06221 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9620 -7.5560 -3.2880 C.3 1 UNK -0.0383 2 C1 -2.3710 -3.6350 -1.7870 C.ar 1 UNK 0.0364 3 N -1.5430 -4.1640 -2.6770 N.ar 1 UNK -0.2624 4 C2 -1.7160 -5.3830 -3.1450 C.ar 1 UNK 0.0305 5 C3 -2.7830 -6.1660 -2.7340 C.ar 1 UNK -0.0317 6 C4 -3.6820 -5.6610 -1.8090 C.ar 1 UNK -0.0471 7 C5 -3.4770 -4.3670 -1.3210 C.ar 1 UNK 0.0157 8 C6 -4.4060 -3.7790 -0.3330 C.2 1 UNK 0.0731 9 O -4.1630 -2.6960 0.1600 O.co2 1 UNK -0.5446 10 O1 -5.5220 -4.4450 0.0220 O.co2 1 UNK -0.5446 11 H -2.1760 -7.7671 -3.9826 H 1 UNK 0.0278 12 H1 -3.9062 -7.6222 -3.7869 H 1 UNK 0.0278 13 H2 -2.9309 -8.2656 -2.4878 H 1 UNK 0.0278 14 H3 -2.2026 -2.6799 -1.4341 H 1 UNK 0.0836 15 H4 -1.0443 -5.7621 -3.8307 H 1 UNK 0.0832 16 H5 -4.4836 -6.2262 -1.4879 H 1 UNK 0.0628 @BOND 1 1 5 1 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 3 2 ar 6 6 7 ar 7 2 7 ar 8 7 8 1 9 8 10 ar 10 8 9 ar 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 4 15 1 16 6 16 1 @MOLECULE FDBF06222 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3700 -3.6340 -1.7890 C.ar 1 UNK 0.0371 2 N -1.5410 -4.1510 -2.6720 N.ar 1 UNK -0.2543 3 C1 -1.7070 -5.3850 -3.1510 C.ar 1 UNK 0.0710 4 C2 -2.8040 -6.1780 -2.7230 C.ar 1 UNK 0.0010 5 C3 -3.7090 -5.6510 -1.7840 C.ar 1 UNK -0.0423 6 C4 -3.4870 -4.3640 -1.3130 C.ar 1 UNK 0.0160 7 C5 -2.9680 -7.4730 -3.2410 C.ar 1 UNK -0.0525 8 C6 -2.0740 -7.9530 -4.1490 C.ar 1 UNK -0.0611 9 C7 -0.9960 -7.1770 -4.5720 C.ar 1 UNK -0.0597 10 C8 -0.8050 -5.9180 -4.0900 C.ar 1 UNK -0.0357 11 C9 -4.4050 -3.7610 -0.3270 C.2 1 UNK 0.0731 12 O -4.1510 -2.6760 0.1570 O.co2 1 UNK -0.5446 13 O1 -5.5260 -4.4150 0.0370 O.co2 1 UNK -0.5446 14 H -2.2027 -2.6785 -1.4369 H 1 UNK 0.0836 15 H1 -4.5149 -6.2051 -1.4546 H 1 UNK 0.0631 16 H2 -3.7616 -8.0575 -2.9352 H 1 UNK 0.0624 17 H3 -2.1962 -8.9045 -4.5293 H 1 UNK 0.0618 18 H4 -0.3321 -7.5629 -5.2615 H 1 UNK 0.0618 19 H5 -0.0013 -5.3566 -4.4124 H 1 UNK 0.0639 @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 6 11 1 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 11 12 ar 14 11 13 ar 15 1 14 1 16 5 15 1 17 7 16 1 18 8 17 1 19 9 18 1 20 10 19 1 @MOLECULE FDBF06223 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2530 0.5180 -1.0200 C.3 1 UNK -0.0612 2 C1 0.1810 0.3010 0.0490 C.3 1 UNK -0.0291 3 C2 0.7960 -0.3750 1.2470 C.ar 1 UNK -0.0289 4 C3 1.3360 0.3810 2.2750 C.ar 1 UNK 0.0308 5 N 1.8750 -0.1900 3.3320 N.ar 1 UNK -0.2624 6 C4 1.9340 -1.5080 3.4590 C.ar 1 UNK 0.0364 7 C5 1.4130 -2.3440 2.4560 C.ar 1 UNK 0.0157 8 C6 0.8320 -1.7580 1.3270 C.ar 1 UNK -0.0468 9 C7 1.4760 -3.8140 2.5920 C.2 1 UNK 0.0731 10 O 2.0710 -4.3120 3.5270 O.co2 1 UNK -0.5446 11 O1 0.8760 -4.6020 1.6800 O.co2 1 UNK -0.5446 12 H 0.8163 0.9980 -1.8707 H 1 UNK 0.0233 13 H1 1.6603 -0.4269 -1.3136 H 1 UNK 0.0233 14 H2 2.0324 1.1346 -0.6235 H 1 UNK 0.0233 15 H3 -0.5984 -0.3157 -0.3475 H 1 UNK 0.0311 16 H4 -0.2263 1.2459 0.3426 H 1 UNK 0.0311 17 H5 1.3154 1.4108 2.2110 H 1 UNK 0.0832 18 H6 2.3652 -1.9232 4.2996 H 1 UNK 0.0836 19 H7 0.4395 -2.3414 0.5716 H 1 UNK 0.0628 @BOND 1 1 2 1 2 2 3 1 3 3 8 ar 4 3 4 ar 5 8 7 ar 6 11 9 ar 7 4 5 ar 8 7 9 1 9 7 6 ar 10 9 10 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 6 18 1 19 8 19 1 @MOLECULE FDBF06224 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5540 -2.1040 4.6640 C.2 1 UNK 0.0745 2 N 1.8870 -2.3170 5.8320 N.pl3 1 UNK -0.3233 3 C1 2.8660 -2.9220 6.7540 C.3 1 UNK 0.1106 4 C2 4.1300 -2.9870 5.9200 C.2 1 UNK 0.2606 5 N1 3.8090 -2.4800 4.7280 N.am 1 UNK -0.1719 6 O 5.2140 -3.4140 6.2650 O.2 1 UNK -0.2713 7 C3 2.4240 -4.3240 7.1760 C.3 1 UNK -0.0349 8 C4 3.0740 -2.0310 7.9800 C.3 1 UNK -0.0171 9 C5 4.0900 -2.6840 8.9190 C.3 1 UNK -0.0603 10 C6 3.5960 -0.6630 7.5350 C.3 1 UNK -0.0603 11 H 2.1205 -1.6927 3.8226 H 1 UNK 0.0969 12 H1 0.9436 -2.1094 6.0221 H 1 UNK 0.1477 13 H2 2.2840 -4.9308 6.3059 H 1 UNK 0.0255 14 H3 1.5036 -4.2598 7.7179 H 1 UNK 0.0255 15 H4 3.1751 -4.7622 7.7994 H 1 UNK 0.0255 16 H5 2.1429 -1.9074 8.4925 H 1 UNK 0.0321 17 H6 5.0212 -2.8076 8.4066 H 1 UNK 0.0233 18 H7 3.7246 -3.6402 9.2305 H 1 UNK 0.0233 19 H8 4.2348 -2.0609 9.7767 H 1 UNK 0.0233 20 H9 4.5272 -0.7861 7.0225 H 1 UNK 0.0233 21 H10 3.7407 -0.0401 8.3929 H 1 UNK 0.0233 22 H11 2.8851 -0.2063 6.8785 H 1 UNK 0.0233 @BOND 1 1 5 2 2 1 2 1 3 5 4 1 4 2 3 1 5 4 6 2 6 4 3 1 7 3 7 1 8 3 8 1 9 10 8 1 10 8 9 1 11 1 11 1 12 2 12 1 13 7 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 10 22 1 @MOLECULE FDBF06225 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5540 -2.1040 4.6640 C.2 1 UNK 0.0743 2 N 1.8870 -2.3170 5.8320 N.pl3 1 UNK -0.3259 3 C1 2.8660 -2.9220 6.7540 C.3 1 UNK 0.0970 4 C2 4.1300 -2.9870 5.9200 C.2 1 UNK 0.2572 5 N1 3.8090 -2.4800 4.7280 N.am 1 UNK -0.1721 6 O 5.2140 -3.4140 6.2650 O.2 1 UNK -0.2716 7 C3 2.4240 -4.3240 7.1760 C.3 1 UNK -0.0381 8 H 2.1205 -1.6927 3.8226 H 1 UNK 0.0969 9 H1 0.9436 -2.1094 6.0221 H 1 UNK 0.1475 10 H2 2.9860 -2.3679 7.6614 H 1 UNK 0.0592 11 H3 2.2861 -4.9315 6.3060 H 1 UNK 0.0252 12 H4 1.5025 -4.2600 7.7161 H 1 UNK 0.0252 13 H5 3.1742 -4.7614 7.8012 H 1 UNK 0.0252 @BOND 1 1 2 1 2 1 5 2 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 4 6 2 8 1 8 1 9 2 9 1 10 3 10 1 11 7 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF06227 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0740 2.2610 1.0420 C.3 1 UNK -0.0642 2 C1 1.3060 0.9600 0.7970 C.3 1 UNK -0.0389 3 C2 1.8710 -0.1420 1.6950 C.3 1 UNK 0.0847 4 C3 1.7500 0.2540 3.1470 C.2 1 UNK 0.1743 5 C4 3.1150 0.3050 3.7030 C.ar 1 UNK 0.0286 6 C5 4.0500 -0.0280 2.7040 C.ar 1 UNK 0.0286 7 C6 3.3490 -0.3160 1.4390 C.2 1 UNK 0.1743 8 O 3.8640 -0.6340 0.3890 O.2 1 UNK -0.2913 9 C7 5.4120 -0.0430 3.0150 C.ar 1 UNK -0.0506 10 C8 5.8340 0.2690 4.2930 C.ar 1 UNK -0.0611 11 C9 4.9150 0.5970 5.2740 C.ar 1 UNK -0.0611 12 C10 3.5640 0.6160 4.9880 C.ar 1 UNK -0.0506 13 O1 0.7220 0.4880 3.7450 O.2 1 UNK -0.2913 14 H 1.6790 3.0320 0.4140 H 1 UNK 0.0230 15 H1 3.1092 2.1121 0.8158 H 1 UNK 0.0230 16 H2 1.9708 2.5484 2.0675 H 1 UNK 0.0230 17 H3 1.4092 0.6725 -0.2285 H 1 UNK 0.0274 18 H4 0.2708 1.1088 1.0230 H 1 UNK 0.0274 19 H5 1.3247 -1.0373 1.4833 H 1 UNK 0.0462 20 H6 6.1037 -0.2874 2.2892 H 1 UNK 0.0625 21 H7 6.8412 0.2573 4.5174 H 1 UNK 0.0618 22 H8 5.2411 0.8289 6.2253 H 1 UNK 0.0618 23 H9 2.8849 0.8606 5.7256 H 1 UNK 0.0625 @BOND 1 8 7 2 2 2 1 1 3 2 3 1 4 7 3 1 5 7 6 1 6 3 4 1 7 6 9 ar 8 6 5 ar 9 9 10 ar 10 4 5 1 11 4 13 2 12 5 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 2 18 1 20 3 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 @MOLECULE FDBF06228 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1310 -1.4580 1.4430 C.3 1 UNK -0.0482 2 C1 1.8710 -0.1420 1.6950 C.3 1 UNK 0.0821 3 C2 1.7500 0.2540 3.1470 C.2 1 UNK 0.1741 4 C3 3.1150 0.3050 3.7030 C.ar 1 UNK 0.0286 5 C4 4.0500 -0.0280 2.7040 C.ar 1 UNK 0.0286 6 C5 3.3490 -0.3160 1.4390 C.2 1 UNK 0.1741 7 O 3.8640 -0.6340 0.3890 O.2 1 UNK -0.2913 8 C6 5.4120 -0.0430 3.0150 C.ar 1 UNK -0.0506 9 C7 5.8340 0.2690 4.2930 C.ar 1 UNK -0.0611 10 C8 4.9150 0.5970 5.2740 C.ar 1 UNK -0.0611 11 C9 3.5640 0.6160 4.9880 C.ar 1 UNK -0.0506 12 O1 0.7220 0.4880 3.7450 O.2 1 UNK -0.2913 13 H 1.2240 -1.7277 0.4117 H 1 UNK 0.0241 14 H1 0.0964 -1.3381 1.6884 H 1 UNK 0.0241 15 H2 1.5553 -2.2282 2.0527 H 1 UNK 0.0241 16 H3 1.4424 0.5938 1.0471 H 1 UNK 0.0459 17 H4 6.1037 -0.2874 2.2892 H 1 UNK 0.0625 18 H5 6.8412 0.2573 4.5174 H 1 UNK 0.0618 19 H6 5.2411 0.8289 6.2253 H 1 UNK 0.0618 20 H7 2.8849 0.8606 5.7256 H 1 UNK 0.0625 @BOND 1 7 6 2 2 6 2 1 3 6 5 1 4 1 2 1 5 2 3 1 6 5 8 ar 7 5 4 ar 8 8 9 ar 9 3 4 1 10 3 12 2 11 4 11 ar 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 8 17 1 19 9 18 1 20 10 19 1 21 11 20 1 @MOLECULE FDBF06229 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1310 -1.4580 1.4430 C.3 1 UNK -0.0365 2 C1 1.6450 -2.5250 2.4120 C.3 1 UNK 0.0793 3 O 3.0390 -2.8380 2.3810 O.3 1 UNK -0.3720 4 C2 2.1780 -3.8300 1.8190 C.3 1 UNK 0.0740 5 H 0.0773 -1.3306 1.5789 H 1 UNK 0.0255 6 H1 1.3262 -1.7660 0.4371 H 1 UNK 0.0255 7 H2 1.6301 -0.5313 1.6355 H 1 UNK 0.0255 8 H3 0.9329 -2.2547 3.1635 H 1 UNK 0.0616 9 H4 2.0197 -4.7591 2.3256 H 1 UNK 0.0586 10 H5 2.0986 -4.3381 0.8807 H 1 UNK 0.0586 @BOND 1 1 2 1 2 4 3 1 3 4 2 1 4 3 2 1 5 1 5 1 6 1 6 1 7 1 7 1 8 2 8 1 9 4 9 1 10 4 10 1 @MOLECULE FDBF06230 25 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1310 -1.4580 1.4430 C.3 1 UNK -0.0074 2 C1 1.6450 -2.5250 2.4120 C.3 1 UNK 0.0831 3 O 3.0390 -2.8380 2.3810 O.3 1 UNK -0.3717 4 C2 2.1780 -3.8300 1.8190 C.3 1 UNK 0.0743 5 C3 1.8710 -0.1420 1.6950 C.3 1 UNK 0.0873 6 C4 1.7500 0.2540 3.1470 C.2 1 UNK 0.1744 7 C5 3.1150 0.3050 3.7030 C.ar 1 UNK 0.0286 8 C6 4.0500 -0.0280 2.7040 C.ar 1 UNK 0.0286 9 C7 3.3490 -0.3160 1.4390 C.2 1 UNK 0.1744 10 O1 3.8640 -0.6340 0.3890 O.2 1 UNK -0.2913 11 C8 5.4120 -0.0430 3.0150 C.ar 1 UNK -0.0506 12 C9 5.8340 0.2690 4.2930 C.ar 1 UNK -0.0611 13 C10 4.9150 0.5970 5.2740 C.ar 1 UNK -0.0611 14 C11 3.5640 0.6160 4.9880 C.ar 1 UNK -0.0506 15 O2 0.7220 0.4880 3.7450 O.2 1 UNK -0.2913 16 H 1.3036 -1.7773 0.4364 H 1 UNK 0.0302 17 H1 0.0820 -1.3126 1.5958 H 1 UNK 0.0302 18 H2 0.9329 -2.2547 3.1635 H 1 UNK 0.0619 19 H3 2.0197 -4.7591 2.3256 H 1 UNK 0.0586 20 H4 2.0986 -4.3381 0.8807 H 1 UNK 0.0586 21 H5 1.4424 0.5938 1.0471 H 1 UNK 0.0463 22 H6 6.1037 -0.2874 2.2892 H 1 UNK 0.0625 23 H7 6.8412 0.2573 4.5174 H 1 UNK 0.0618 24 H8 5.2411 0.8289 6.2253 H 1 UNK 0.0618 25 H9 2.8849 0.8606 5.7256 H 1 UNK 0.0625 @BOND 1 10 9 2 2 9 5 1 3 9 8 1 4 1 5 1 5 1 2 1 6 5 6 1 7 4 3 1 8 4 2 1 9 3 2 1 10 8 11 ar 11 8 7 ar 12 11 12 ar 13 6 7 1 14 6 15 2 15 7 14 ar 16 12 13 ar 17 14 13 ar 18 1 16 1 19 1 17 1 20 2 18 1 21 4 19 1 22 4 20 1 23 5 21 1 24 11 22 1 25 12 23 1 26 13 24 1 27 14 25 1 @MOLECULE FDBF06231 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8710 -0.1420 1.6950 C.3 1 UNK 0.0736 2 C1 1.7500 0.2540 3.1470 C.2 1 UNK 0.1713 3 C2 3.1150 0.3050 3.7030 C.ar 1 UNK 0.0283 4 C3 4.0500 -0.0280 2.7040 C.ar 1 UNK 0.0283 5 C4 3.3490 -0.3160 1.4390 C.2 1 UNK 0.1713 6 O 3.8640 -0.6340 0.3890 O.2 1 UNK -0.2916 7 C5 5.4120 -0.0430 3.0150 C.ar 1 UNK -0.0506 8 C6 5.8340 0.2690 4.2930 C.ar 1 UNK -0.0611 9 C7 4.9150 0.5970 5.2740 C.ar 1 UNK -0.0611 10 C8 3.5640 0.6160 4.9880 C.ar 1 UNK -0.0506 11 O1 0.7220 0.4880 3.7450 O.2 1 UNK -0.2916 12 H 1.4713 0.6249 1.0649 H 1 UNK 0.0426 13 H1 1.3261 -1.0384 1.4841 H 1 UNK 0.0426 14 H2 6.1037 -0.2874 2.2892 H 1 UNK 0.0625 15 H3 6.8412 0.2573 4.5174 H 1 UNK 0.0618 16 H4 5.2411 0.8289 6.2253 H 1 UNK 0.0618 17 H5 2.8849 0.8606 5.7256 H 1 UNK 0.0625 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 11 2 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 2 10 7 8 ar 11 8 9 ar 12 9 10 ar 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 FDBF06232 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6450 -2.5250 2.4120 C.3 1 UNK 0.0711 2 O 3.0390 -2.8380 2.3810 O.3 1 UNK -0.3752 3 C1 2.1780 -3.8300 1.8190 C.3 1 UNK 0.0711 4 H 1.2469 -1.7635 1.7743 H 1 UNK 0.0583 5 H1 0.9331 -2.2552 3.1639 H 1 UNK 0.0583 6 H2 2.1571 -3.9923 0.7616 H 1 UNK 0.0583 7 H3 2.0026 -4.8741 1.9739 H 1 UNK 0.0583 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 1 4 1 5 1 5 1 6 3 6 1 7 3 7 1 @MOLECULE FDBF06233 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2760 -1.8260 0.9480 O.3 1 UNK -0.4733 2 C 2.3810 -2.5870 1.0580 C.2 1 UNK 0.2333 3 O1 3.3520 -2.3500 0.3690 O.co2 1 UNK -0.5151 4 O2 2.4090 -3.6100 1.9320 O.co2 1 UNK -0.5151 5 C1 1.3170 -0.7400 -0.0150 C.3 1 UNK 0.1089 6 C2 -0.0160 1.3060 0.0090 C.2 1 UNK -0.0995 7 C3 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0542 8 H 2.1068 -0.0653 0.2417 H 1 UNK 0.0742 9 H1 1.4911 -1.1370 -0.9933 H 1 UNK 0.0742 10 H2 -0.9167 1.8096 0.0206 H 1 UNK 0.0533 11 H3 0.8705 1.8343 0.0029 H 1 UNK 0.0533 12 H4 -0.8846 -0.5321 0.0081 H 1 UNK 0.0600 @BOND 1 5 7 1 2 5 1 1 3 7 6 2 4 3 2 ar 5 1 2 1 6 2 4 ar 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 @MOLECULE FDBF06234 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0450 1.9260 -4.4810 C.ar 1 UNK -0.0519 2 C1 -1.1450 2.4710 -3.8150 C.ar 1 UNK -0.0026 3 C2 -1.1520 3.8280 -3.4850 C.ar 1 UNK -0.0519 4 C3 -0.0790 4.6230 -3.8290 C.ar 1 UNK -0.0480 5 C4 1.0060 4.0780 -4.4950 C.ar 1 UNK 0.0134 6 C5 1.0210 2.7320 -4.8190 C.ar 1 UNK -0.0480 7 I 2.6310 5.2950 -5.0120 I 1 UNK -0.0438 8 C6 -2.2910 1.6130 -3.4510 C.2 1 UNK 0.0717 9 O -2.2820 0.4330 -3.7390 O.co2 1 UNK -0.5446 10 O1 -3.3450 2.1390 -2.7980 O.co2 1 UNK -0.5446 11 H -0.0303 0.9221 -4.7196 H 1 UNK 0.0624 12 H1 -1.9580 4.2347 -2.9850 H 1 UNK 0.0624 13 H2 -0.0846 5.6268 -3.5895 H 1 UNK 0.0628 14 H3 1.8324 2.3311 -5.3149 H 1 UNK 0.0628 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 5 7 1 9 8 9 ar 10 8 10 ar 11 1 11 1 12 3 12 1 13 4 13 1 14 6 14 1 @MOLECULE FDBF06235 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0450 1.9260 -4.4810 C.ar 1 UNK 0.0936 2 C1 -1.1350 2.4640 -3.8220 C.ar 1 UNK 0.0378 3 C2 -1.1500 3.8070 -3.4920 C.ar 1 UNK -0.0468 4 C3 -0.0800 4.6130 -3.8320 C.ar 1 UNK -0.0607 5 C4 1.0070 4.0760 -4.4960 C.ar 1 UNK -0.0599 6 C5 1.0240 2.7330 -4.8210 C.ar 1 UNK -0.0363 7 I -2.7570 1.2410 -3.3080 I 1 UNK -0.0419 8 S -0.0240 0.2130 -4.8950 S.3 1 UNK -0.0674 9 O 1.2270 -0.0320 -5.5240 O.3 1 UNK -0.2764 10 O1 -1.2720 -0.0660 -5.5130 O.3 1 UNK -0.2764 11 H -1.9595 4.2070 -2.9923 H 1 UNK 0.0628 12 H1 -0.0926 5.6162 -3.5901 H 1 UNK 0.0618 13 H2 1.8060 4.6782 -4.7491 H 1 UNK 0.0618 14 H3 1.8352 2.3326 -5.3177 H 1 UNK 0.0637 15 H4 1.2864 -0.9679 -5.7721 H 1 UNK 0.2421 16 H5 -1.3079 -1.0032 -5.7604 H 1 UNK 0.2421 @BOND 1 9 8 1 2 10 8 1 3 8 1 1 4 6 5 ar 5 6 1 ar 6 5 4 ar 7 1 2 ar 8 4 3 ar 9 2 3 ar 10 2 7 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 9 15 1 16 10 16 1 @MOLECULE FDBF06236 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0450 1.9260 -4.4810 C.ar 1 UNK -0.0486 2 C1 -1.1350 2.4640 -3.8220 C.ar 1 UNK 0.0134 3 C2 -1.1500 3.8070 -3.4920 C.ar 1 UNK -0.0486 4 C3 -0.0800 4.6130 -3.8320 C.ar 1 UNK -0.0608 5 C4 1.0070 4.0760 -4.4960 C.ar 1 UNK -0.0617 6 C5 1.0240 2.7330 -4.8210 C.ar 1 UNK -0.0608 7 I -2.7570 1.2410 -3.3080 I 1 UNK -0.0438 8 H -0.0298 0.9219 -4.7189 H 1 UNK 0.0628 9 H1 -1.9595 4.2070 -2.9923 H 1 UNK 0.0628 10 H2 -0.0926 5.6162 -3.5901 H 1 UNK 0.0618 11 H3 1.8060 4.6782 -4.7491 H 1 UNK 0.0618 12 H4 1.8352 2.3326 -5.3177 H 1 UNK 0.0618 @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 1 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF06237 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7550 -2.1680 3.7810 C.3 1 UNK 0.0216 2 C1 -7.0120 -1.3040 3.9040 C.3 1 UNK -0.0467 3 C2 -6.1400 -3.6450 3.8900 C.3 1 UNK -0.0467 4 C3 -2.0020 -0.7540 1.2000 C.ar 1 UNK 0.2708 5 N -3.2830 -1.2260 1.2140 N.ar 1 UNK -0.1643 6 C4 -3.8900 -1.4660 2.4320 C.ar 1 UNK 0.3764 7 N1 -3.2060 -1.2170 3.5640 N.ar 1 UNK -0.1407 8 C5 -1.9740 -0.7580 3.5070 C.ar 1 UNK 0.2342 9 N2 -1.3750 -0.5270 2.3430 N.ar 1 UNK -0.1624 10 Cl -1.1130 -0.4460 4.9830 Cl 1 UNK -0.0407 11 N3 -5.1190 -1.9240 2.4840 N.pl3 1 UNK -0.2720 12 H -5.0718 -1.9177 4.5656 H 1 UNK 0.0494 13 H1 -7.6951 -1.5544 3.1194 H 1 UNK 0.0247 14 H2 -6.7437 -0.2710 3.8272 H 1 UNK 0.0247 15 H3 -7.4762 -1.4825 4.8514 H 1 UNK 0.0247 16 H4 -6.8231 -3.8944 3.1051 H 1 UNK 0.0247 17 H5 -6.6045 -3.8235 4.8372 H 1 UNK 0.0247 18 H6 -5.2616 -4.2499 3.8039 H 1 UNK 0.0247 19 H7 -1.5250 -0.5751 0.3025 H 1 UNK 0.1620 20 H8 -3.7653 -1.3923 0.3720 H 1 UNK 0.4575 21 H9 -5.6132 -2.1035 1.6517 H 1 UNK 0.1534 @BOND 1 4 5 ar 2 4 9 ar 3 5 6 ar 4 9 8 ar 5 6 11 1 6 6 7 ar 7 11 1 1 8 8 7 ar 9 8 10 1 10 1 3 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 4 19 1 20 5 20 1 21 11 21 1 @MOLECULE FDBF06238 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6970 -0.4326 -0.7145 C.3 1 UNK -0.0612 2 C1 2.1231 0.1159 -0.6452 C.3 1 UNK -0.0311 3 C2 2.3554 1.1029 -1.7918 C.3 1 UNK -0.0612 4 C3 2.3685 0.7679 0.7241 C.3 1 UNK 0.0137 5 N 3.7259 1.2524 0.8744 N.am 1 UNK -0.3176 6 C4 4.7390 0.4592 1.3430 C.2 1 UNK 0.2000 7 O 4.6291 -0.6997 1.7162 O.2 1 UNK -0.2795 8 H 0.5209 -0.9392 -1.6694 H 1 UNK 0.0233 9 H1 -0.0424 0.3701 -0.6168 H 1 UNK 0.0233 10 H2 0.5177 -1.1578 0.0862 H 1 UNK 0.0233 11 H3 2.8197 -0.7226 -0.7723 H 1 UNK 0.0311 12 H4 1.7142 1.9852 -1.6919 H 1 UNK 0.0233 13 H5 2.1387 0.6344 -2.7577 H 1 UNK 0.0233 14 H6 3.3964 1.4410 -1.8181 H 1 UNK 0.0233 15 H7 2.1661 0.0452 1.5235 H 1 UNK 0.0464 16 H8 1.7032 1.6257 0.8721 H 1 UNK 0.0464 17 H9 3.9539 2.1767 0.5321 H 1 UNK 0.1484 18 H10 5.7048 0.9916 1.3513 H 1 UNK 0.1251 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 am 6 6 7 2 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 @MOLECULE FDBF06239 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.8280 -4.1090 0.7410 N.am 1 UNK -0.1685 2 C -1.3900 -4.8140 -0.3510 C.2 1 UNK 0.3467 3 N1 -1.4710 -6.0950 -0.2210 N.am 1 UNK -0.1685 4 C1 -2.0360 -6.4370 1.0910 C.2 1 UNK 0.0377 5 C2 -2.2840 -5.0700 1.7590 C.2 1 UNK 0.0377 6 O -0.9050 -4.2190 -1.4620 O.2 1 UNK -0.2485 7 H -2.2236 -7.3757 1.4766 H 1 UNK 0.0816 8 H1 -2.6752 -4.8754 2.6940 H 1 UNK 0.0816 @BOND 1 1 2 1 2 1 5 2 3 2 3 1 4 2 6 2 5 3 4 2 6 4 5 1 7 4 7 1 8 5 8 1 @MOLECULE FDBF06240 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4790 -0.3560 -1.7810 C.2 1 UNK -0.0012 2 N -1.8300 -1.2620 -0.9480 N.2 1 UNK -0.3114 3 C1 0.4070 -0.2570 -3.3880 C.3 1 UNK -0.0578 4 C2 -0.0230 -0.0030 -1.9420 C.3 1 UNK -0.0119 5 C3 0.1850 1.4740 -1.6000 C.3 1 UNK -0.0578 6 H -2.1935 0.1330 -2.3427 H 1 UNK 0.0778 7 H1 -1.1486 -1.7286 -0.4121 H 1 UNK 0.1856 8 H2 0.2616 -1.2897 -3.6272 H 1 UNK 0.0236 9 H3 1.4411 -0.0067 -3.5018 H 1 UNK 0.0236 10 H4 -0.1809 0.3478 -4.0464 H 1 UNK 0.0236 11 H5 0.5651 -0.6078 -1.2837 H 1 UNK 0.0352 12 H6 -0.4031 2.0788 -2.2583 H 1 UNK 0.0236 13 H7 1.2190 1.7243 -1.7140 H 1 UNK 0.0236 14 H8 -0.1155 1.6517 -0.5886 H 1 UNK 0.0236 @BOND 1 3 4 1 2 4 1 1 3 4 5 1 4 1 2 2 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 5 12 1 12 5 13 1 13 5 14 1 @MOLECULE FDBF06241 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.8070 -3.4040 -2.9060 C.3 1 UNK 0.0162 2 C1 -7.2530 -3.7000 -2.5010 C.3 1 UNK -0.0542 3 C2 -5.7980 -2.5220 -4.1550 C.3 1 UNK -0.0542 4 C3 -5.0820 -4.7180 -3.2040 C.3 1 UNK -0.0542 5 N -3.1690 -1.6660 -0.8740 N.am 1 UNK -0.1319 6 C4 -3.9100 -1.4280 0.2480 C.2 1 UNK 0.2803 7 N1 -5.1750 -1.8080 0.3070 N.2 1 UNK -0.0908 8 N2 -5.7490 -2.4170 -0.6670 N.2 1 UNK -0.1382 9 C5 -5.1070 -2.6880 -1.7800 C.2 1 UNK 0.1824 10 C6 -3.7560 -2.3060 -1.9120 C.2 1 UNK 0.4312 11 O -3.1340 -2.5460 -2.9330 O.2 1 UNK -0.2126 12 H -7.7503 -4.2084 -3.3004 H 1 UNK 0.0239 13 H1 -7.7602 -2.7812 -2.2924 H 1 UNK 0.0239 14 H2 -7.2594 -4.3173 -1.6270 H 1 UNK 0.0239 15 H3 -6.2951 -3.0306 -4.9544 H 1 UNK 0.0239 16 H4 -4.7871 -2.3148 -4.4380 H 1 UNK 0.0239 17 H5 -6.3055 -1.6033 -3.9466 H 1 UNK 0.0239 18 H6 -5.5792 -5.2263 -4.0036 H 1 UNK 0.0239 19 H7 -5.0888 -5.3353 -2.3300 H 1 UNK 0.0239 20 H8 -4.0709 -4.5113 -3.4868 H 1 UNK 0.0239 21 H9 -2.2289 -1.3785 -0.9267 H 1 UNK 0.4485 22 H10 -3.4801 -0.9488 1.0546 H 1 UNK 0.1628 @BOND 1 3 1 1 2 4 1 1 3 11 10 2 4 1 2 1 5 1 9 1 6 10 9 1 7 10 5 am 8 9 8 2 9 5 6 1 10 8 7 1 11 6 7 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 4 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 6 22 1 @MOLECULE FDBF06242 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.1690 -1.6660 -0.8740 N.am 1 UNK -0.1345 2 C -3.9100 -1.4280 0.2480 C.2 1 UNK 0.2673 3 N1 -5.1750 -1.8080 0.3070 N.2 1 UNK -0.0721 4 N2 -5.7490 -2.4170 -0.6670 N.2 1 UNK -0.1224 5 C1 -5.1070 -2.6880 -1.7800 C.2 1 UNK 0.1501 6 C2 -3.7560 -2.3060 -1.9120 C.2 1 UNK 0.4247 7 O -3.1340 -2.5460 -2.9330 O.2 1 UNK -0.2132 8 H -2.2289 -1.3785 -0.9267 H 1 UNK 0.4483 9 H1 -3.4801 -0.9488 1.0546 H 1 UNK 0.1595 10 H2 -5.5873 -3.1766 -2.5518 H 1 UNK 0.0922 @BOND 1 1 2 1 2 1 6 am 3 2 3 2 4 3 4 1 5 4 5 2 6 5 6 1 7 6 7 2 8 1 8 1 9 2 9 1 10 5 10 1 @MOLECULE FDBF06243 26 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.5790 -0.8670 -0.1050 C.3 1 UNK -0.0497 2 C1 -4.4200 -0.3560 -1.2910 C.3 1 UNK -0.0351 3 C2 -5.9030 -0.4330 -0.8400 C.3 1 UNK -0.0351 4 C3 -5.8900 -0.9870 0.5990 C.3 1 UNK -0.0497 5 C4 -4.4800 -0.6360 1.1330 C.3 1 UNK -0.0525 6 C5 -6.3730 1.0510 -0.7830 C.3 1 UNK -0.0377 7 C6 -5.5430 1.6670 -1.9640 C.3 1 UNK -0.0468 8 C7 -4.1430 1.1690 -1.4590 C.3 1 UNK -0.0377 9 C8 -4.1440 1.7300 -0.0040 C.3 1 UNK -0.0497 10 C9 -5.6210 1.6530 0.4430 C.3 1 UNK -0.0497 11 H -2.6683 -0.3119 -0.0195 H 1 UNK 0.0268 12 H1 -3.2954 -1.8926 -0.2177 H 1 UNK 0.0268 13 H2 -4.2036 -0.9125 -2.1789 H 1 UNK 0.0306 14 H3 -6.5213 -1.0334 -1.4741 H 1 UNK 0.0306 15 H4 -6.0420 -2.0461 0.5985 H 1 UNK 0.0268 16 H5 -6.6700 -0.5727 1.2030 H 1 UNK 0.0268 17 H6 -4.4335 0.3820 1.4593 H 1 UNK 0.0265 18 H7 -4.1910 -1.2185 1.9827 H 1 UNK 0.0265 19 H8 -7.4337 1.1916 -0.7808 H 1 UNK 0.0304 20 H9 -5.6119 2.7340 -2.0050 H 1 UNK 0.0271 21 H10 -5.8296 1.3914 -2.9574 H 1 UNK 0.0271 22 H11 -3.2781 1.4123 -2.0400 H 1 UNK 0.0304 23 H12 -3.7973 2.7422 0.0107 H 1 UNK 0.0268 24 H13 -3.4950 1.1785 0.6437 H 1 UNK 0.0268 25 H14 -5.7241 1.0182 1.2982 H 1 UNK 0.0268 26 H15 -6.0089 2.6088 0.7272 H 1 UNK 0.0268 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 8 1 5 3 4 1 6 3 6 1 7 4 5 1 8 6 7 1 9 6 10 1 10 7 8 1 11 8 9 1 12 9 10 1 13 1 11 1 14 1 12 1 15 2 13 1 16 3 14 1 17 4 15 1 18 4 16 1 19 5 17 1 20 5 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 FDBF06244 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.8770 -0.6040 1.4680 S.3 1 UNK -0.0849 2 C -0.2140 -0.0360 2.7300 C.2 1 UNK 0.2714 3 O -1.2230 0.5740 2.4320 O.2 1 UNK -0.2630 4 N 0.0690 -0.2780 4.0250 N.am 1 UNK -0.2927 5 C1 -0.8230 0.1890 5.0050 C.3 1 UNK 0.0154 6 C2 -0.1020 1.1530 5.9770 C.3 1 UNK -0.0371 7 C3 0.8420 0.3540 6.8440 C.3 1 UNK -0.0516 8 C4 2.2740 0.2720 6.2890 C.3 1 UNK -0.0516 9 C5 2.3200 0.0150 4.7830 C.3 1 UNK -0.0371 10 C6 1.3040 -1.0150 4.3490 C.3 1 UNK 0.0154 11 H 0.3879 -0.2453 0.2507 H 1 UNK 0.1115 12 H1 -1.2087 -0.6434 5.5557 H 1 UNK 0.0465 13 H2 -1.6216 0.7146 4.5245 H 1 UNK 0.0465 14 H3 -0.8232 1.6488 6.5926 H 1 UNK 0.0280 15 H4 0.4460 1.8858 5.4224 H 1 UNK 0.0280 16 H5 0.4575 -0.6405 6.9342 H 1 UNK 0.0266 17 H6 0.9010 0.8568 7.7867 H 1 UNK 0.0266 18 H7 2.7867 -0.5248 6.7862 H 1 UNK 0.0266 19 H8 2.7390 1.2194 6.4652 H 1 UNK 0.0266 20 H9 3.2974 -0.3340 4.5226 H 1 UNK 0.0280 21 H10 2.0895 0.9339 4.2856 H 1 UNK 0.0280 22 H11 1.6569 -1.5412 3.4867 H 1 UNK 0.0465 23 H12 1.1319 -1.7361 5.1205 H 1 UNK 0.0465 @BOND 1 1 2 1 2 2 3 2 3 2 4 am 4 4 5 1 5 4 10 1 6 5 6 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 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 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF06245 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7070 -0.4900 -1.2380 C.ar 1 UNK 0.1757 2 O 0.1840 -1.2630 -2.1930 O.2 1 UNK -0.2418 3 N 0.9770 -1.4960 -3.0760 N.ar 1 UNK -0.0116 4 C1 2.1640 -0.9030 -2.8160 C.ar 1 UNK 0.3233 5 C2 1.9920 -0.2270 -1.5850 C.ar 1 UNK 0.0719 6 N1 3.2710 -0.9470 -3.5660 N.am 1 UNK -0.2127 7 C3 3.2750 -1.6330 -4.7100 C.2 1 UNK 0.3102 8 O1 2.2700 -2.2200 -5.0720 O.2 1 UNK -0.2521 9 N2 4.3900 -1.6780 -5.4650 N.am 1 UNK -0.2914 10 C4 4.3940 -2.4310 -6.7220 C.3 1 UNK 0.0043 11 C5 5.5980 -0.9730 -5.0300 C.3 1 UNK 0.0043 12 H 0.2225 -0.1541 -0.3910 H 1 UNK 0.1104 13 H1 0.7850 -2.0413 -3.8729 H 1 UNK 0.5168 14 H2 2.6853 0.3371 -1.0691 H 1 UNK 0.0733 15 H3 4.0828 -0.4730 -3.2735 H 1 UNK 0.1621 16 H4 3.4328 -2.8757 -6.8744 H 1 UNK 0.0429 17 H5 5.1386 -3.1980 -6.6759 H 1 UNK 0.0429 18 H6 4.6135 -1.7691 -7.5336 H 1 UNK 0.0429 19 H7 5.4088 -0.4830 -4.0978 H 1 UNK 0.0429 20 H8 5.8713 -0.2460 -5.7660 H 1 UNK 0.0429 21 H9 6.3964 -1.6750 -4.9084 H 1 UNK 0.0429 @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 6 7 am 8 7 8 2 9 7 9 am 10 9 10 1 11 9 11 1 12 1 12 1 13 3 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 FDBF06246 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1620 -0.0340 -1.2080 C.ar 1 UNK 0.0833 2 N -1.7880 0.9320 -1.9990 N.ar 1 UNK -0.0834 3 O -2.5750 1.1060 -2.9000 O.2 1 UNK -0.3627 4 C1 -3.6120 0.2580 -2.8170 C.ar 1 UNK 0.1245 5 C2 -3.3850 -0.5160 -1.7150 C.ar 1 UNK 0.0002 6 C3 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0100 7 C4 -1.4130 -2.0630 0.0040 C.3 1 UNK -0.0597 8 H -4.4192 0.2021 -3.4576 H 1 UNK 0.1057 9 H1 -3.9728 -1.2772 -1.3406 H 1 UNK 0.0668 10 H2 -1.9336 -0.1890 0.8935 H 1 UNK 0.0327 11 H3 -0.4290 -0.1640 0.0055 H 1 UNK 0.0327 12 H4 -2.4170 -2.4329 0.0115 H 1 UNK 0.0233 13 H5 -0.8956 -2.4180 0.8707 H 1 UNK 0.0233 14 H6 -0.9124 -2.4080 -0.8765 H 1 UNK 0.0233 @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 7 6 1 8 4 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 FDBF06247 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1620 -0.0340 -1.2080 C.ar 1 UNK 0.0720 2 N -1.7880 0.9320 -1.9990 N.ar 1 UNK -0.0845 3 O -2.5750 1.1060 -2.9000 O.2 1 UNK -0.3394 4 C1 -3.6120 0.2580 -2.8170 C.ar 1 UNK 0.2237 5 C2 -3.3850 -0.5160 -1.7150 C.ar 1 UNK 0.0199 6 N1 -4.6970 0.1840 -3.6770 N.am 1 UNK -0.2569 7 C3 -4.7810 1.0220 -4.7290 C.2 1 UNK 0.2063 8 O1 -3.9060 1.8440 -4.9230 O.2 1 UNK -0.2791 9 H -1.6608 -0.3782 -0.3741 H 1 UNK 0.0864 10 H1 -3.9728 -1.2772 -1.3406 H 1 UNK 0.0685 11 H2 -5.4059 -0.4806 -3.5191 H 1 UNK 0.1575 12 H3 -5.5879 0.9662 -5.3700 H 1 UNK 0.1255 @BOND 1 8 7 2 2 7 6 am 3 6 4 1 4 3 4 ar 5 3 2 ar 6 4 5 ar 7 2 1 ar 8 5 1 ar 9 1 9 1 10 5 10 1 11 6 11 1 12 7 12 1 @MOLECULE FDBF06248 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1620 -0.0340 -1.2080 C.ar 1 UNK 0.0853 2 N -1.7880 0.9320 -1.9990 N.ar 1 UNK -0.0811 3 O -2.5750 1.1060 -2.9000 O.2 1 UNK -0.3391 4 C1 -3.6120 0.2580 -2.8170 C.ar 1 UNK 0.2239 5 C2 -3.3850 -0.5160 -1.7150 C.ar 1 UNK 0.0231 6 C3 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0099 7 C4 -1.4130 -2.0630 0.0040 C.3 1 UNK -0.0597 8 N1 -4.6970 0.1840 -3.6770 N.am 1 UNK -0.2568 9 C5 -4.7810 1.0220 -4.7290 C.2 1 UNK 0.2063 10 O1 -3.9060 1.8440 -4.9230 O.2 1 UNK -0.2791 11 H -3.9728 -1.2772 -1.3406 H 1 UNK 0.0688 12 H1 -1.9336 -0.1890 0.8935 H 1 UNK 0.0327 13 H2 -0.4290 -0.1640 0.0055 H 1 UNK 0.0327 14 H3 -2.4170 -2.4329 0.0115 H 1 UNK 0.0233 15 H4 -0.8956 -2.4180 0.8707 H 1 UNK 0.0233 16 H5 -0.9124 -2.4080 -0.8765 H 1 UNK 0.0233 17 H6 -5.4059 -0.4806 -3.5191 H 1 UNK 0.1575 18 H7 -5.5879 0.9662 -5.3700 H 1 UNK 0.1255 @BOND 1 10 9 2 2 9 8 am 3 8 4 1 4 3 4 ar 5 3 2 ar 6 4 5 ar 7 2 1 ar 8 5 1 ar 9 1 6 1 10 7 6 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 9 18 1 @MOLECULE FDBF06249 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1620 -0.0340 -1.2080 C.ar 1 UNK 0.0720 2 N -1.7880 0.9320 -1.9990 N.ar 1 UNK -0.0845 3 O -2.5750 1.1060 -2.9000 O.2 1 UNK -0.3394 4 C1 -3.6120 0.2580 -2.8170 C.ar 1 UNK 0.2241 5 C2 -3.3850 -0.5160 -1.7150 C.ar 1 UNK 0.0199 6 N1 -4.6970 0.1840 -3.6770 N.am 1 UNK -0.2502 7 C3 -4.7810 1.0220 -4.7290 C.2 1 UNK 0.2504 8 O1 -3.9060 1.8440 -4.9230 O.2 1 UNK -0.2698 9 C4 -5.9330 0.9430 -5.6420 C.ar 1 UNK 0.0371 10 C5 -5.8870 0.1050 -6.7660 C.ar 1 UNK -0.0496 11 C6 -6.9790 0.0340 -7.6160 C.ar 1 UNK -0.0610 12 C7 -8.1060 0.7940 -7.3660 C.ar 1 UNK -0.0617 13 C8 -8.1600 1.6270 -6.2640 C.ar 1 UNK -0.0610 14 C9 -7.0820 1.7100 -5.3980 C.ar 1 UNK -0.0496 15 H -1.6608 -0.3782 -0.3741 H 1 UNK 0.0864 16 H1 -3.9728 -1.2772 -1.3406 H 1 UNK 0.0685 17 H2 -5.4059 -0.4806 -3.5191 H 1 UNK 0.1581 18 H3 -5.0430 -0.4566 -6.9591 H 1 UNK 0.0625 19 H4 -6.9507 -0.5885 -8.4386 H 1 UNK 0.0618 20 H5 -8.9132 0.7392 -8.0067 H 1 UNK 0.0618 21 H6 -9.0068 2.1893 -6.0858 H 1 UNK 0.0618 22 H7 -7.1240 2.3335 -4.5767 H 1 UNK 0.0625 @BOND 1 11 12 ar 2 11 10 ar 3 12 13 ar 4 10 9 ar 5 13 14 ar 6 9 14 ar 7 9 7 1 8 8 7 2 9 7 6 am 10 6 4 1 11 3 4 ar 12 3 2 ar 13 4 5 ar 14 2 1 ar 15 5 1 ar 16 1 15 1 17 5 16 1 18 6 17 1 19 10 18 1 20 11 19 1 21 12 20 1 22 13 21 1 23 14 22 1 @MOLECULE FDBF06250 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -7.1380 2.5280 -4.3180 O.3 1 UNK -0.4944 2 C -8.3400 3.2780 -4.1330 C.3 1 UNK 0.0788 3 N -4.6970 0.1840 -3.6770 N.am 1 UNK -0.3252 4 C1 -4.7810 1.0220 -4.7290 C.2 1 UNK 0.2451 5 O1 -3.9060 1.8440 -4.9230 O.2 1 UNK -0.2703 6 C2 -5.9330 0.9430 -5.6420 C.ar 1 UNK 0.0780 7 C3 -5.8870 0.1050 -6.7660 C.ar 1 UNK -0.0461 8 C4 -6.9790 0.0340 -7.6160 C.ar 1 UNK -0.0608 9 C5 -8.1060 0.7940 -7.3660 C.ar 1 UNK -0.0583 10 C6 -8.1600 1.6270 -6.2640 C.ar 1 UNK -0.0192 11 C7 -7.0820 1.7100 -5.3980 C.ar 1 UNK 0.1322 12 H -8.2538 3.8782 -3.2514 H 1 UNK 0.0660 13 H1 -9.1666 2.6068 -4.0280 H 1 UNK 0.0660 14 H2 -8.4997 3.9107 -4.9810 H 1 UNK 0.0660 15 H3 -5.4054 -0.4814 -3.5200 H 1 UNK 0.1453 16 H4 -3.9273 0.2372 -3.0655 H 1 UNK 0.1453 17 H5 -5.0430 -0.4566 -6.9591 H 1 UNK 0.0626 18 H6 -6.9507 -0.5885 -8.4386 H 1 UNK 0.0618 19 H7 -8.9132 0.7392 -8.0067 H 1 UNK 0.0619 20 H8 -9.0068 2.1893 -6.0858 H 1 UNK 0.0654 @BOND 1 8 9 ar 2 8 7 ar 3 9 10 ar 4 7 6 ar 5 10 11 ar 6 6 11 ar 7 6 4 1 8 11 1 1 9 5 4 2 10 4 3 am 11 1 2 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 19 9 19 1 20 10 20 1 @MOLECULE FDBF06251 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1620 -0.0340 -1.2080 C.ar 1 UNK 0.0864 2 N -1.7880 0.9320 -1.9990 N.ar 1 UNK -0.0831 3 O -2.5750 1.1060 -2.9000 O.2 1 UNK -0.3627 4 C1 -3.6120 0.2580 -2.8170 C.ar 1 UNK 0.1245 5 C2 -3.3850 -0.5160 -1.7150 C.ar 1 UNK 0.0005 6 C3 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0647 7 C4 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0478 8 C5 -1.4330 -0.5340 0.0130 C.3 1 UNK 0.0015 9 C6 -1.4130 -2.0630 0.0040 C.3 1 UNK -0.0569 10 H -4.4192 0.2021 -3.4576 H 1 UNK 0.1057 11 H1 -3.9728 -1.2772 -1.3406 H 1 UNK 0.0668 12 H2 0.9848 1.8965 0.0023 H 1 UNK 0.0230 13 H3 -0.5199 1.8712 0.8902 H 1 UNK 0.0230 14 H4 -0.5366 1.8801 -0.8570 H 1 UNK 0.0230 15 H5 0.5196 -0.3581 0.8690 H 1 UNK 0.0269 16 H6 0.5028 -0.3491 -0.8783 H 1 UNK 0.0269 17 H7 -1.9333 -0.1896 0.8939 H 1 UNK 0.0362 18 H8 -0.9128 -2.4080 -0.8767 H 1 UNK 0.0236 19 H9 -2.4170 -2.4329 0.0119 H 1 UNK 0.0236 20 H10 -0.8953 -2.4180 0.8705 H 1 UNK 0.0236 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 2 1 ar 5 5 1 ar 6 1 8 1 7 7 6 1 8 7 8 1 9 9 8 1 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 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF06252 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.7810 -0.6410 -7.0140 O.3 1 UNK -0.4950 2 C -4.8110 -1.4800 -8.1710 C.3 1 UNK 0.0788 3 O1 -7.1380 2.5280 -4.3180 O.3 1 UNK -0.4950 4 C1 -8.3400 3.2780 -4.1330 C.3 1 UNK 0.0788 5 C2 -5.9330 0.9430 -5.6420 C.ar 1 UNK 0.0217 6 C3 -5.8870 0.1050 -6.7660 C.ar 1 UNK 0.1236 7 C4 -6.9790 0.0340 -7.6160 C.ar 1 UNK -0.0197 8 C5 -8.1060 0.7940 -7.3660 C.ar 1 UNK -0.0549 9 C6 -8.1600 1.6270 -6.2640 C.ar 1 UNK -0.0197 10 C7 -7.0820 1.7100 -5.3980 C.ar 1 UNK 0.1236 11 H -3.8851 -2.0103 -8.2511 H 1 UNK 0.0660 12 H1 -4.9541 -0.8784 -9.0442 H 1 UNK 0.0660 13 H2 -5.6162 -2.1793 -8.0837 H 1 UNK 0.0660 14 H3 -8.2538 3.8782 -3.2514 H 1 UNK 0.0660 15 H4 -9.1666 2.6068 -4.0280 H 1 UNK 0.0660 16 H5 -8.4997 3.9107 -4.9810 H 1 UNK 0.0660 17 H6 -5.1273 0.9949 -4.9992 H 1 UNK 0.0691 18 H7 -6.9507 -0.5885 -8.4386 H 1 UNK 0.0654 19 H8 -8.9132 0.7392 -8.0067 H 1 UNK 0.0620 20 H9 -9.0068 2.1893 -6.0858 H 1 UNK 0.0654 @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 ar 8 5 10 ar 9 10 3 1 10 3 4 1 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 5 17 1 18 7 18 1 19 8 19 1 20 9 20 1 @MOLECULE FDBF06253 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1490 -0.0400 1.2720 C.3 1 UNK -0.0478 2 C1 -1.4090 -0.5470 2.5110 C.3 1 UNK -0.0647 3 C2 -2.1620 -0.0340 -1.2080 C.ar 1 UNK 0.0864 4 N -1.7880 0.9320 -1.9990 N.ar 1 UNK -0.0831 5 O -2.5750 1.1060 -2.9000 O.2 1 UNK -0.3627 6 C3 -3.6120 0.2580 -2.8170 C.ar 1 UNK 0.1245 7 C4 -3.3850 -0.5160 -1.7150 C.ar 1 UNK 0.0005 8 C5 -1.4330 -0.5340 0.0130 C.3 1 UNK 0.0015 9 C6 -1.4130 -2.0630 0.0040 C.3 1 UNK -0.0569 10 H -3.1530 -0.4100 1.2798 H 1 UNK 0.0269 11 H1 -2.1633 1.0299 1.2778 H 1 UNK 0.0269 12 H2 -1.3948 -1.6169 2.5050 H 1 UNK 0.0230 13 H3 -1.9095 -0.2018 3.3915 H 1 UNK 0.0230 14 H4 -0.4051 -0.1769 2.5032 H 1 UNK 0.0230 15 H5 -4.4192 0.2021 -3.4576 H 1 UNK 0.1057 16 H6 -3.9728 -1.2772 -1.3406 H 1 UNK 0.0668 17 H7 -0.4289 -0.1644 0.0057 H 1 UNK 0.0362 18 H8 -2.4170 -2.4329 0.0113 H 1 UNK 0.0236 19 H9 -0.8958 -2.4180 0.8708 H 1 UNK 0.0236 20 H10 -0.9122 -2.4080 -0.8764 H 1 UNK 0.0236 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 4 3 ar 5 7 3 ar 6 3 8 1 7 9 8 1 8 8 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 6 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF06254 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1490 -0.0400 1.2720 C.3 1 UNK -0.0449 2 C1 -1.4090 -0.5470 2.5110 C.3 1 UNK -0.0644 3 C2 -2.1620 -0.0340 -1.2080 C.ar 1 UNK 0.0894 4 N -1.7880 0.9320 -1.9990 N.ar 1 UNK -0.0828 5 O -2.5750 1.1060 -2.9000 O.2 1 UNK -0.3627 6 C3 -3.6120 0.2580 -2.8170 C.ar 1 UNK 0.1245 7 C4 -3.3850 -0.5160 -1.7150 C.ar 1 UNK 0.0008 8 C5 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0644 9 C6 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0449 10 C7 -1.4330 -0.5340 0.0130 C.3 1 UNK 0.0129 11 C8 -1.4130 -2.0630 0.0040 C.3 1 UNK -0.0540 12 H -3.1530 -0.4100 1.2798 H 1 UNK 0.0272 13 H1 -2.1633 1.0299 1.2778 H 1 UNK 0.0272 14 H2 -1.3948 -1.6169 2.5050 H 1 UNK 0.0230 15 H3 -1.9095 -0.2018 3.3915 H 1 UNK 0.0230 16 H4 -0.4051 -0.1769 2.5032 H 1 UNK 0.0230 17 H5 -4.4192 0.2021 -3.4576 H 1 UNK 0.1057 18 H6 -3.9728 -1.2772 -1.3406 H 1 UNK 0.0668 19 H7 0.9848 1.8965 0.0023 H 1 UNK 0.0230 20 H8 -0.5199 1.8712 0.8902 H 1 UNK 0.0230 21 H9 -0.5366 1.8801 -0.8570 H 1 UNK 0.0230 22 H10 0.5196 -0.3581 0.8690 H 1 UNK 0.0272 23 H11 0.5028 -0.3491 -0.8783 H 1 UNK 0.0272 24 H12 -0.9123 -2.4080 -0.8764 H 1 UNK 0.0239 25 H13 -2.4170 -2.4329 0.0114 H 1 UNK 0.0239 26 H14 -0.8957 -2.4180 0.8707 H 1 UNK 0.0239 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 4 3 ar 5 7 3 ar 6 3 10 1 7 9 8 1 8 9 10 1 9 11 10 1 10 10 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 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 11 24 1 25 11 25 1 26 11 26 1 @MOLECULE FDBF06255 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1490 -0.0400 1.2720 C.3 1 UNK -0.0478 2 C1 -1.4090 -0.5470 2.5110 C.3 1 UNK -0.0647 3 C2 -2.1620 -0.0340 -1.2080 C.ar 1 UNK 0.0883 4 N -1.7880 0.9320 -1.9990 N.ar 1 UNK -0.0808 5 O -2.5750 1.1060 -2.9000 O.2 1 UNK -0.3391 6 C3 -3.6120 0.2580 -2.8170 C.ar 1 UNK 0.2240 7 C4 -3.3850 -0.5160 -1.7150 C.ar 1 UNK 0.0234 8 C5 -1.4330 -0.5340 0.0130 C.3 1 UNK 0.0016 9 C6 -1.4130 -2.0630 0.0040 C.3 1 UNK -0.0569 10 N1 -4.6970 0.1840 -3.6770 N.am 1 UNK -0.2568 11 C7 -4.7810 1.0220 -4.7290 C.2 1 UNK 0.2063 12 O1 -3.9060 1.8440 -4.9230 O.2 1 UNK -0.2791 13 H -3.1530 -0.4100 1.2798 H 1 UNK 0.0269 14 H1 -2.1633 1.0299 1.2778 H 1 UNK 0.0269 15 H2 -1.3948 -1.6169 2.5050 H 1 UNK 0.0230 16 H3 -1.9095 -0.2018 3.3915 H 1 UNK 0.0230 17 H4 -0.4051 -0.1769 2.5032 H 1 UNK 0.0230 18 H5 -3.9728 -1.2772 -1.3406 H 1 UNK 0.0688 19 H6 -0.4289 -0.1644 0.0057 H 1 UNK 0.0362 20 H7 -2.4170 -2.4329 0.0113 H 1 UNK 0.0236 21 H8 -0.8958 -2.4180 0.8708 H 1 UNK 0.0236 22 H9 -0.9122 -2.4080 -0.8764 H 1 UNK 0.0236 23 H10 -5.4059 -0.4806 -3.5191 H 1 UNK 0.1575 24 H11 -5.5879 0.9662 -5.3700 H 1 UNK 0.1255 @BOND 1 12 11 2 2 11 10 am 3 10 6 1 4 5 6 ar 5 5 4 ar 6 6 7 ar 7 4 3 ar 8 7 3 ar 9 3 8 1 10 9 8 1 11 8 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 7 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 @MOLECULE FDBF06256 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1620 -0.0340 -1.2080 C.ar 1 UNK 0.0853 2 N -1.7880 0.9320 -1.9990 N.ar 1 UNK -0.0811 3 O -2.5750 1.1060 -2.9000 O.2 1 UNK -0.3391 4 C1 -3.6120 0.2580 -2.8170 C.ar 1 UNK 0.2244 5 C2 -3.3850 -0.5160 -1.7150 C.ar 1 UNK 0.0231 6 C3 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0099 7 C4 -1.4130 -2.0630 0.0040 C.3 1 UNK -0.0597 8 N1 -4.6970 0.1840 -3.6770 N.am 1 UNK -0.2502 9 C5 -4.7810 1.0220 -4.7290 C.2 1 UNK 0.2504 10 O1 -3.9060 1.8440 -4.9230 O.2 1 UNK -0.2698 11 C6 -5.9330 0.9430 -5.6420 C.ar 1 UNK 0.0371 12 C7 -5.8870 0.1050 -6.7660 C.ar 1 UNK -0.0496 13 C8 -6.9790 0.0340 -7.6160 C.ar 1 UNK -0.0610 14 C9 -8.1060 0.7940 -7.3660 C.ar 1 UNK -0.0617 15 C10 -8.1600 1.6270 -6.2640 C.ar 1 UNK -0.0610 16 C11 -7.0820 1.7100 -5.3980 C.ar 1 UNK -0.0496 17 H -3.9728 -1.2772 -1.3406 H 1 UNK 0.0688 18 H1 -1.9336 -0.1890 0.8935 H 1 UNK 0.0327 19 H2 -0.4290 -0.1640 0.0055 H 1 UNK 0.0327 20 H3 -2.4170 -2.4329 0.0115 H 1 UNK 0.0233 21 H4 -0.8956 -2.4180 0.8707 H 1 UNK 0.0233 22 H5 -0.9124 -2.4080 -0.8765 H 1 UNK 0.0233 23 H6 -5.4059 -0.4806 -3.5191 H 1 UNK 0.1581 24 H7 -5.0430 -0.4566 -6.9591 H 1 UNK 0.0625 25 H8 -6.9507 -0.5885 -8.4386 H 1 UNK 0.0618 26 H9 -8.9132 0.7392 -8.0067 H 1 UNK 0.0618 27 H10 -9.0068 2.1893 -6.0858 H 1 UNK 0.0618 28 H11 -7.1240 2.3335 -4.5767 H 1 UNK 0.0625 @BOND 1 13 14 ar 2 13 12 ar 3 14 15 ar 4 12 11 ar 5 15 16 ar 6 11 16 ar 7 11 9 1 8 10 9 2 9 9 8 am 10 8 4 1 11 3 4 ar 12 3 2 ar 13 4 5 ar 14 2 1 ar 15 5 1 ar 16 1 6 1 17 7 6 1 18 5 17 1 19 6 18 1 20 6 19 1 21 7 20 1 22 7 21 1 23 7 22 1 24 8 23 1 25 12 24 1 26 13 25 1 27 14 26 1 28 15 27 1 29 16 28 1 @MOLECULE FDBF06257 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1620 -0.0340 -1.2080 C.ar 1 UNK 0.0883 2 N -1.7880 0.9320 -1.9990 N.ar 1 UNK -0.0808 3 O -2.5750 1.1060 -2.9000 O.2 1 UNK -0.3391 4 C1 -3.6120 0.2580 -2.8170 C.ar 1 UNK 0.2240 5 C2 -3.3850 -0.5160 -1.7150 C.ar 1 UNK 0.0234 6 C3 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0647 7 C4 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0478 8 C5 -1.4330 -0.5340 0.0130 C.3 1 UNK 0.0016 9 C6 -1.4130 -2.0630 0.0040 C.3 1 UNK -0.0569 10 N1 -4.6970 0.1840 -3.6770 N.am 1 UNK -0.2568 11 C7 -4.7810 1.0220 -4.7290 C.2 1 UNK 0.2063 12 O1 -3.9060 1.8440 -4.9230 O.2 1 UNK -0.2791 13 H -3.9728 -1.2772 -1.3406 H 1 UNK 0.0688 14 H1 0.9848 1.8965 0.0023 H 1 UNK 0.0230 15 H2 -0.5199 1.8712 0.8902 H 1 UNK 0.0230 16 H3 -0.5366 1.8801 -0.8570 H 1 UNK 0.0230 17 H4 0.5196 -0.3581 0.8690 H 1 UNK 0.0269 18 H5 0.5028 -0.3491 -0.8783 H 1 UNK 0.0269 19 H6 -1.9333 -0.1896 0.8939 H 1 UNK 0.0362 20 H7 -0.9128 -2.4080 -0.8767 H 1 UNK 0.0236 21 H8 -2.4170 -2.4329 0.0119 H 1 UNK 0.0236 22 H9 -0.8953 -2.4180 0.8705 H 1 UNK 0.0236 23 H10 -5.4059 -0.4806 -3.5191 H 1 UNK 0.1575 24 H11 -5.5879 0.9662 -5.3700 H 1 UNK 0.1255 @BOND 1 12 11 2 2 11 10 am 3 10 4 1 4 3 4 ar 5 3 2 ar 6 4 5 ar 7 2 1 ar 8 5 1 ar 9 1 8 1 10 7 6 1 11 7 8 1 12 9 8 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 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 11 24 1 @MOLECULE FDBF06258 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1620 -0.0340 -1.2080 C.ar 1 UNK 0.0700 2 N -1.7880 0.9320 -1.9990 N.ar 1 UNK -0.0868 3 O -2.5750 1.1060 -2.9000 O.2 1 UNK -0.3630 4 C1 -3.6120 0.2580 -2.8170 C.ar 1 UNK 0.1242 5 C2 -3.3850 -0.5160 -1.7150 C.ar 1 UNK -0.0030 6 H -1.6608 -0.3782 -0.3741 H 1 UNK 0.0864 7 H1 -4.4192 0.2021 -3.4576 H 1 UNK 0.1057 8 H2 -3.9728 -1.2772 -1.3406 H 1 UNK 0.0665 @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 FDBF06259 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0170 0.5910 -2.7900 C.2 1 UNK 0.1502 2 O -1.0560 1.7890 -2.9950 O.2 1 UNK -0.2957 3 C1 0.8120 -0.4490 -1.4560 C.ar 1 UNK -0.0502 4 C2 0.2850 -0.1010 -2.7020 C.ar 1 UNK 0.0143 5 C3 1.0000 -0.4020 -3.8650 C.ar 1 UNK -0.0502 6 C4 2.2140 -1.0480 -3.7760 C.ar 1 UNK -0.0427 7 C5 2.7290 -1.3950 -2.5370 C.ar 1 UNK 0.0410 8 C6 2.0280 -1.0950 -1.3810 C.ar 1 UNK -0.0427 9 Cl 4.2590 -2.2080 -2.4340 Cl 1 UNK -0.0835 10 H -1.8934 0.0579 -2.6775 H 1 UNK 0.1081 11 H1 0.2924 -0.2231 -0.5934 H 1 UNK 0.0625 12 H2 0.6195 -0.1410 -4.7881 H 1 UNK 0.0625 13 H3 2.7410 -1.2739 -4.6341 H 1 UNK 0.0632 14 H4 2.4166 -1.3555 -0.4611 H 1 UNK 0.0632 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 2 1 2 5 1 4 1 6 4 3 ar 7 7 9 1 8 7 8 ar 9 3 8 ar 10 1 10 1 11 3 11 1 12 5 12 1 13 6 13 1 14 8 14 1 @MOLECULE FDBF06260 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2680 -0.1700 -2.6300 C.ar 1 UNK 0.0727 2 C1 -3.5580 0.3030 -2.5660 C.ar 1 UNK 0.1344 3 O -4.3430 -0.7670 -2.4200 O.2 1 UNK -0.3623 4 N -3.7280 -1.8040 -2.3780 N.ar 1 UNK -0.0861 5 C2 -2.4460 -1.6250 -2.4910 C.ar 1 UNK 0.0802 6 C3 -1.0170 0.5910 -2.7900 C.2 1 UNK 0.1548 7 O1 -1.0560 1.7890 -2.9950 O.2 1 UNK -0.2955 8 H -3.8591 1.2886 -2.6201 H 1 UNK 0.1064 9 H1 -1.7098 -2.3482 -2.4847 H 1 UNK 0.0871 10 H2 -0.1074 0.1075 -2.7281 H 1 UNK 0.1083 @BOND 1 7 6 2 2 6 1 1 3 1 2 ar 4 1 5 ar 5 2 3 ar 6 5 4 ar 7 3 4 ar 8 2 8 1 9 5 9 1 10 6 10 1 @MOLECULE FDBF06261 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2680 -0.1700 -2.6300 C.ar 1 UNK 0.0005 2 C1 -3.5580 0.3030 -2.5660 C.ar 1 UNK 0.1403 3 O -4.3430 -0.7670 -2.4200 O.2 1 UNK -0.3594 4 N -3.7280 -1.8040 -2.3780 N.ar 1 UNK -0.0865 5 C2 -2.4460 -1.6250 -2.4910 C.ar 1 UNK 0.0703 6 C3 -3.9980 1.7410 -2.6550 C.3 1 UNK 0.0199 7 C4 -4.7680 2.3190 -1.4660 C.3 1 UNK -0.0426 8 C5 -5.4990 2.0150 -2.7750 C.3 1 UNK -0.0426 9 H -1.3920 0.3630 -2.7466 H 1 UNK 0.0668 10 H1 -1.7098 -2.3482 -2.4847 H 1 UNK 0.0864 11 H2 -3.1289 2.0310 -3.2076 H 1 UNK 0.0380 12 H3 -4.9473 1.7158 -0.6006 H 1 UNK 0.0272 13 H4 -4.6604 3.1818 -0.8424 H 1 UNK 0.0272 14 H5 -6.1895 1.1991 -2.8252 H 1 UNK 0.0272 15 H6 -6.1143 2.5770 -3.4462 H 1 UNK 0.0272 @BOND 1 8 6 1 2 8 7 1 3 6 2 1 4 6 7 1 5 1 2 ar 6 1 5 ar 7 2 3 ar 8 5 4 ar 9 3 4 ar 10 1 9 1 11 5 10 1 12 6 11 1 13 7 12 1 14 7 13 1 15 8 14 1 16 8 15 1 @MOLECULE FDBF06262 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0170 0.5910 -2.7900 C.2 1 UNK 0.1520 2 O -1.0560 1.7890 -2.9950 O.2 1 UNK -0.2956 3 C1 0.8120 -0.4490 -1.4560 C.ar 1 UNK 0.0994 4 C2 0.2850 -0.1010 -2.7020 C.ar 1 UNK 0.0390 5 C3 1.0000 -0.4020 -3.8650 C.ar 1 UNK -0.0483 6 C4 2.2140 -1.0480 -3.7760 C.ar 1 UNK -0.0426 7 C5 2.7290 -1.3950 -2.5370 C.ar 1 UNK 0.0428 8 C6 2.0280 -1.0950 -1.3810 C.ar 1 UNK -0.0179 9 Cl 4.2590 -2.2080 -2.4340 Cl 1 UNK -0.0835 10 C7 -0.1120 1.7440 0.0690 C.3 1 UNK 0.0596 11 S -0.0790 -0.0690 0.0160 S.O2 1 UNK -0.0052 12 O1 0.7350 -0.5840 1.0610 O.2 1 UNK -0.1696 13 O2 -1.3810 -0.5840 -0.2200 O.2 1 UNK -0.1696 14 H -1.8934 0.0579 -2.6775 H 1 UNK 0.1082 15 H1 0.6195 -0.1410 -4.7881 H 1 UNK 0.0625 16 H2 2.7410 -1.2739 -4.6341 H 1 UNK 0.0632 17 H3 2.4166 -1.3555 -0.4611 H 1 UNK 0.0651 18 H4 -0.7287 2.1128 -0.7238 H 1 UNK 0.0468 19 H5 0.8821 2.1224 -0.0469 H 1 UNK 0.0468 20 H6 -0.5089 2.0662 1.0090 H 1 UNK 0.0468 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 2 1 2 5 1 4 1 6 4 3 ar 7 7 9 1 8 7 8 ar 9 3 8 ar 10 3 11 1 11 13 11 2 12 11 10 1 13 11 12 2 14 1 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 FDBF06263 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2680 -0.1700 -2.6300 C.ar 1 UNK 0.0808 2 C1 -3.5580 0.3030 -2.5660 C.ar 1 UNK 0.1350 3 O -4.3430 -0.7670 -2.4200 O.2 1 UNK -0.3622 4 N -3.7280 -1.8040 -2.3780 N.ar 1 UNK -0.0861 5 C2 -2.4460 -1.6250 -2.4910 C.ar 1 UNK 0.0809 6 C3 -1.0170 0.5910 -2.7900 C.2 1 UNK 0.1977 7 O1 -1.0560 1.7890 -2.9950 O.2 1 UNK -0.2865 8 C4 0.8120 -0.4490 -1.4560 C.ar 1 UNK -0.0495 9 C5 0.2850 -0.1010 -2.7020 C.ar 1 UNK 0.0225 10 C6 1.0000 -0.4020 -3.8650 C.ar 1 UNK -0.0495 11 C7 2.2140 -1.0480 -3.7760 C.ar 1 UNK -0.0427 12 C8 2.7290 -1.3950 -2.5370 C.ar 1 UNK 0.0410 13 C9 2.0280 -1.0950 -1.3810 C.ar 1 UNK -0.0427 14 Cl 4.2590 -2.2080 -2.4340 Cl 1 UNK -0.0835 15 H -3.8591 1.2886 -2.6201 H 1 UNK 0.1065 16 H1 -1.7098 -2.3482 -2.4847 H 1 UNK 0.0871 17 H2 0.2924 -0.2231 -0.5934 H 1 UNK 0.0625 18 H3 0.6195 -0.1410 -4.7881 H 1 UNK 0.0625 19 H4 2.7410 -1.2739 -4.6341 H 1 UNK 0.0632 20 H5 2.4166 -1.3555 -0.4611 H 1 UNK 0.0632 @BOND 1 10 11 ar 2 10 9 ar 3 11 12 ar 4 7 6 2 5 6 9 1 6 6 1 1 7 9 8 ar 8 1 2 ar 9 1 5 ar 10 2 3 ar 11 12 14 1 12 12 13 ar 13 5 4 ar 14 3 4 ar 15 8 13 ar 16 2 15 1 17 5 16 1 18 8 17 1 19 10 18 1 20 11 19 1 21 13 20 1 @MOLECULE FDBF06264 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2680 -0.1700 -2.6300 C.ar 1 UNK 0.0762 2 C1 -3.5580 0.3030 -2.5660 C.ar 1 UNK 0.1505 3 O -4.3430 -0.7670 -2.4200 O.2 1 UNK -0.3587 4 N -3.7280 -1.8040 -2.3780 N.ar 1 UNK -0.0858 5 C2 -2.4460 -1.6250 -2.4910 C.ar 1 UNK 0.0805 6 C3 -1.0170 0.5910 -2.7900 C.2 1 UNK 0.1551 7 O1 -1.0560 1.7890 -2.9950 O.2 1 UNK -0.2955 8 C4 -3.9980 1.7410 -2.6550 C.3 1 UNK 0.0206 9 C5 -4.7680 2.3190 -1.4660 C.3 1 UNK -0.0426 10 C6 -5.4990 2.0150 -2.7750 C.3 1 UNK -0.0426 11 H -1.7098 -2.3482 -2.4847 H 1 UNK 0.0871 12 H1 -0.1074 0.1075 -2.7281 H 1 UNK 0.1083 13 H2 -3.1289 2.0310 -3.2076 H 1 UNK 0.0380 14 H3 -4.9473 1.7158 -0.6006 H 1 UNK 0.0272 15 H4 -4.6604 3.1818 -0.8424 H 1 UNK 0.0272 16 H5 -6.1895 1.1991 -2.8252 H 1 UNK 0.0272 17 H6 -6.1143 2.5770 -3.4462 H 1 UNK 0.0272 @BOND 1 7 6 2 2 6 1 1 3 10 8 1 4 10 9 1 5 8 2 1 6 8 9 1 7 1 2 ar 8 1 5 ar 9 2 3 ar 10 5 4 ar 11 3 4 ar 12 5 11 1 13 6 12 1 14 8 13 1 15 9 14 1 16 9 15 1 17 10 16 1 18 10 17 1 @MOLECULE FDBF06265 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1120 1.7430 0.0700 C.3 1 UNK 0.0596 2 S -0.0790 -0.0700 0.0160 S.O2 1 UNK -0.0059 3 O 0.7350 -0.5850 1.0600 O.2 1 UNK -0.1696 4 O1 -1.3820 -0.5850 -0.2200 O.2 1 UNK -0.1696 5 C1 0.8120 -0.4490 -1.4560 C.ar 1 UNK 0.0879 6 C2 0.2860 -0.1020 -2.7020 C.ar 1 UNK -0.0369 7 C3 1.0010 -0.4010 -3.8630 C.ar 1 UNK -0.0600 8 C4 2.2160 -1.0470 -3.7740 C.ar 1 UNK -0.0616 9 C5 2.7290 -1.3950 -2.5360 C.ar 1 UNK -0.0600 10 C6 2.0280 -1.0960 -1.3810 C.ar 1 UNK -0.0369 11 H -0.7290 2.1123 -0.7224 H 1 UNK 0.0468 12 H1 0.8821 2.1214 -0.0460 H 1 UNK 0.0468 13 H2 -0.5086 2.0647 1.0103 H 1 UNK 0.0468 14 H3 -0.6277 0.3736 -2.7643 H 1 UNK 0.0636 15 H4 0.6211 -0.1391 -4.7861 H 1 UNK 0.0618 16 H5 2.7440 -1.2715 -4.6318 H 1 UNK 0.0618 17 H6 3.6381 -1.8795 -2.4743 H 1 UNK 0.0618 18 H7 2.4159 -1.3577 -0.4612 H 1 UNK 0.0636 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 6 5 ar 5 9 10 ar 6 5 10 ar 7 5 2 1 8 4 2 2 9 2 1 1 10 2 3 2 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 9 17 1 18 10 18 1 @MOLECULE FDBF06266 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1120 1.7430 0.0700 C.3 1 UNK 0.0596 2 S -0.0790 -0.0700 0.0160 S.O2 1 UNK -0.0059 3 O 0.7350 -0.5850 1.0600 O.2 1 UNK -0.1696 4 O1 -1.3820 -0.5850 -0.2200 O.2 1 UNK -0.1696 5 C1 0.8120 -0.4490 -1.4560 C.ar 1 UNK 0.0884 6 C2 0.2860 -0.1020 -2.7020 C.ar 1 UNK -0.0369 7 C3 1.0010 -0.4010 -3.8630 C.ar 1 UNK -0.0594 8 C4 2.2160 -1.0470 -3.7740 C.ar 1 UNK -0.0500 9 C5 2.7290 -1.3950 -2.5360 C.ar 1 UNK 0.0566 10 C6 2.0280 -1.0960 -1.3810 C.ar 1 UNK -0.0253 11 C7 4.0570 -2.1010 -2.4460 C.3 1 UNK 0.4175 12 F 3.8530 -3.4840 -2.4900 F 1 UNK -0.1659 13 F1 4.8650 -1.7140 -3.5210 F 1 UNK -0.1659 14 F2 4.6860 -1.7600 -1.2440 F 1 UNK -0.1659 15 H -0.7290 2.1123 -0.7224 H 1 UNK 0.0468 16 H1 0.8821 2.1214 -0.0460 H 1 UNK 0.0468 17 H2 -0.5086 2.0647 1.0103 H 1 UNK 0.0468 18 H3 -0.6277 0.3736 -2.7643 H 1 UNK 0.0636 19 H4 0.6211 -0.1391 -4.7861 H 1 UNK 0.0618 20 H5 2.7440 -1.2715 -4.6318 H 1 UNK 0.0623 21 H6 2.4159 -1.3577 -0.4612 H 1 UNK 0.0642 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 13 11 1 5 6 5 ar 6 9 11 1 7 9 10 ar 8 12 11 1 9 11 14 1 10 5 10 ar 11 5 2 1 12 4 2 2 13 2 1 1 14 2 3 2 15 1 15 1 16 1 16 1 17 1 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 10 21 1 @MOLECULE FDBF06267 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1120 1.7430 0.0700 C.3 1 UNK 0.0596 2 S -0.0790 -0.0700 0.0160 S.O2 1 UNK -0.0052 3 O 0.7350 -0.5850 1.0600 O.2 1 UNK -0.1696 4 O1 -1.3820 -0.5850 -0.2200 O.2 1 UNK -0.1696 5 C1 0.8120 -0.4490 -1.4560 C.ar 1 UNK 0.0980 6 C2 0.2860 -0.1020 -2.7020 C.ar 1 UNK 0.0389 7 C3 1.0010 -0.4010 -3.8630 C.ar 1 UNK -0.0497 8 C4 2.2160 -1.0470 -3.7740 C.ar 1 UNK -0.0610 9 C5 2.7290 -1.3950 -2.5360 C.ar 1 UNK -0.0599 10 C6 2.0280 -1.0960 -1.3810 C.ar 1 UNK -0.0362 11 C7 -1.0180 0.5910 -2.7900 C.2 1 UNK 0.1520 12 O2 -1.0570 1.7890 -2.9940 O.2 1 UNK -0.2956 13 H -0.7290 2.1123 -0.7224 H 1 UNK 0.0468 14 H1 0.8821 2.1214 -0.0460 H 1 UNK 0.0468 15 H2 -0.5086 2.0647 1.0103 H 1 UNK 0.0468 16 H3 0.6211 -0.1391 -4.7861 H 1 UNK 0.0625 17 H4 2.7440 -1.2715 -4.6318 H 1 UNK 0.0618 18 H5 3.6381 -1.8795 -2.4743 H 1 UNK 0.0618 19 H6 2.4159 -1.3577 -0.4612 H 1 UNK 0.0637 20 H7 -1.8944 0.0577 -2.6783 H 1 UNK 0.1082 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 12 11 2 5 11 6 1 6 6 5 ar 7 9 10 ar 8 5 10 ar 9 5 2 1 10 4 2 2 11 2 1 1 12 2 3 2 13 1 13 1 14 1 14 1 15 1 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF06268 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8120 -0.4490 -1.4560 C.ar 1 UNK -0.0510 2 C1 0.2860 -0.1020 -2.7020 C.ar 1 UNK 0.0142 3 C2 1.0010 -0.4010 -3.8630 C.ar 1 UNK -0.0510 4 C3 2.2160 -1.0470 -3.7740 C.ar 1 UNK -0.0495 5 C4 2.7290 -1.3950 -2.5360 C.ar 1 UNK 0.0548 6 C5 2.0280 -1.0960 -1.3810 C.ar 1 UNK -0.0495 7 C6 -1.0180 0.5910 -2.7900 C.2 1 UNK 0.1502 8 O -1.0570 1.7890 -2.9940 O.2 1 UNK -0.2957 9 C7 4.0570 -2.1010 -2.4460 C.3 1 UNK 0.4174 10 F 3.8530 -3.4840 -2.4900 F 1 UNK -0.1659 11 F1 4.8650 -1.7140 -3.5210 F 1 UNK -0.1659 12 F2 4.6860 -1.7600 -1.2440 F 1 UNK -0.1659 13 H 0.2925 -0.2221 -0.5936 H 1 UNK 0.0625 14 H1 0.6211 -0.1391 -4.7861 H 1 UNK 0.0625 15 H2 2.7440 -1.2715 -4.6318 H 1 UNK 0.0623 16 H3 2.4159 -1.3577 -0.4612 H 1 UNK 0.0623 17 H4 -1.8944 0.0577 -2.6783 H 1 UNK 0.1081 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 11 9 1 5 8 7 2 6 7 2 1 7 2 1 ar 8 5 9 1 9 5 6 ar 10 10 9 1 11 9 12 1 12 1 6 ar 13 1 13 1 14 3 14 1 15 4 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF06269 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8120 -0.4490 -1.4560 C.ar 1 UNK -0.0509 2 C1 0.2860 -0.1020 -2.7020 C.ar 1 UNK 0.0224 3 C2 1.0010 -0.4010 -3.8630 C.ar 1 UNK -0.0509 4 C3 2.2160 -1.0470 -3.7740 C.ar 1 UNK -0.0611 5 C4 2.7290 -1.3950 -2.5360 C.ar 1 UNK -0.0617 6 C5 2.0280 -1.0960 -1.3810 C.ar 1 UNK -0.0611 7 C6 -1.0180 0.5910 -2.7900 C.2 1 UNK 0.1977 8 O -1.0570 1.7890 -2.9940 O.2 1 UNK -0.2865 9 C7 -2.2680 -0.1710 -2.6320 C.ar 1 UNK 0.0808 10 C8 -3.5580 0.3020 -2.5690 C.ar 1 UNK 0.1350 11 O1 -4.3430 -0.7670 -2.4240 O.2 1 UNK -0.3622 12 N -3.7290 -1.8050 -2.3820 N.ar 1 UNK -0.0861 13 C9 -2.4460 -1.6250 -2.4940 C.ar 1 UNK 0.0809 14 H 0.2925 -0.2221 -0.5936 H 1 UNK 0.0625 15 H1 0.6211 -0.1391 -4.7861 H 1 UNK 0.0625 16 H2 2.7440 -1.2715 -4.6318 H 1 UNK 0.0618 17 H3 3.6381 -1.8795 -2.4743 H 1 UNK 0.0618 18 H4 2.4159 -1.3577 -0.4612 H 1 UNK 0.0618 19 H5 -3.8588 1.2877 -2.6231 H 1 UNK 0.1065 20 H6 -1.7096 -2.3479 -2.4875 H 1 UNK 0.0871 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 8 7 2 5 7 2 1 6 7 9 1 7 2 1 ar 8 9 10 ar 9 9 13 ar 10 10 11 ar 11 5 6 ar 12 13 12 ar 13 11 12 ar 14 1 6 ar 15 1 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 @MOLECULE FDBF06270 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1120 1.7430 0.0700 C.3 1 UNK 0.0596 2 S -0.0790 -0.0700 0.0160 S.O2 1 UNK -0.0052 3 O 0.7350 -0.5850 1.0600 O.2 1 UNK -0.1696 4 O1 -1.3820 -0.5850 -0.2200 O.2 1 UNK -0.1696 5 C1 0.8120 -0.4490 -1.4560 C.ar 1 UNK 0.0986 6 C2 0.2860 -0.1020 -2.7020 C.ar 1 UNK 0.0390 7 C3 1.0010 -0.4010 -3.8630 C.ar 1 UNK -0.0492 8 C4 2.2160 -1.0470 -3.7740 C.ar 1 UNK -0.0494 9 C5 2.7290 -1.3950 -2.5360 C.ar 1 UNK 0.0566 10 C6 2.0280 -1.0960 -1.3810 C.ar 1 UNK -0.0246 11 C7 -1.0180 0.5910 -2.7900 C.2 1 UNK 0.1520 12 O2 -1.0570 1.7890 -2.9940 O.2 1 UNK -0.2956 13 C8 4.0570 -2.1010 -2.4460 C.3 1 UNK 0.4175 14 F 3.8530 -3.4840 -2.4900 F 1 UNK -0.1659 15 F1 4.8650 -1.7140 -3.5210 F 1 UNK -0.1659 16 F2 4.6860 -1.7600 -1.2440 F 1 UNK -0.1659 17 H -0.7290 2.1123 -0.7224 H 1 UNK 0.0468 18 H1 0.8821 2.1214 -0.0460 H 1 UNK 0.0468 19 H2 -0.5086 2.0647 1.0103 H 1 UNK 0.0468 20 H3 0.6211 -0.1391 -4.7861 H 1 UNK 0.0625 21 H4 2.7440 -1.2715 -4.6318 H 1 UNK 0.0623 22 H5 2.4159 -1.3577 -0.4612 H 1 UNK 0.0642 23 H6 -1.8944 0.0577 -2.6783 H 1 UNK 0.1082 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 15 13 1 5 12 11 2 6 11 6 1 7 6 5 ar 8 9 13 1 9 9 10 ar 10 14 13 1 11 13 16 1 12 5 10 ar 13 5 2 1 14 4 2 2 15 2 1 1 16 2 3 2 17 1 17 1 18 1 18 1 19 1 19 1 20 7 20 1 21 8 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF06271 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8590 -2.2840 1.5630 C.3 1 UNK -0.0569 2 C1 -2.1070 -0.8240 1.1770 C.3 1 UNK 0.0233 3 C2 -1.6950 0.0740 2.3140 C.2 1 UNK 0.2379 4 O -0.7700 0.8450 2.1740 O.2 1 UNK -0.2735 5 N -2.3560 0.0200 3.4880 N.am 1 UNK -0.1809 6 O1 -3.4540 -0.8340 3.7830 O.3 1 UNK -0.2771 7 C3 -4.2310 -0.1860 4.8110 C.3 1 UNK 0.0750 8 C4 -3.1370 0.4400 5.7150 C.3 1 UNK -0.0090 9 C5 -2.0630 0.8420 4.6760 C.3 1 UNK 0.0441 10 H -2.1519 -2.9213 0.7549 H 1 UNK 0.0234 11 H1 -2.4327 -2.5252 2.4334 H 1 UNK 0.0234 12 H2 -0.8190 -2.4263 1.7706 H 1 UNK 0.0234 13 H3 -3.1470 -0.6819 0.9693 H 1 UNK 0.0356 14 H4 -1.5329 -0.5831 0.3068 H 1 UNK 0.0356 15 H5 -4.8219 -0.8943 5.3533 H 1 UNK 0.0584 16 H6 -4.9300 0.5290 4.4302 H 1 UNK 0.0584 17 H7 -3.5084 1.2938 6.2423 H 1 UNK 0.0304 18 H8 -2.7773 -0.2167 6.4794 H 1 UNK 0.0304 19 H9 -2.1381 1.8832 4.4409 H 1 UNK 0.0490 20 H10 -1.0701 0.6816 5.0412 H 1 UNK 0.0490 @BOND 1 2 1 1 2 2 3 1 3 4 3 2 4 3 5 am 5 5 6 1 6 5 9 1 7 6 7 1 8 9 8 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 7 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 9 19 1 20 9 20 1 @MOLECULE FDBF06272 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8590 -2.2840 1.5630 C.3 1 UNK -0.0303 2 C1 -2.1070 -0.8240 1.1770 C.3 1 UNK 0.1303 3 C2 -1.6950 0.0740 2.3140 C.2 1 UNK 0.2665 4 O -0.7700 0.8450 2.1740 O.2 1 UNK -0.2707 5 N -2.3560 0.0200 3.4880 N.am 1 UNK -0.1787 6 O1 -3.4540 -0.8340 3.7830 O.3 1 UNK -0.2770 7 C3 -4.2310 -0.1860 4.8110 C.3 1 UNK 0.0750 8 C4 -3.1370 0.4400 5.7150 C.3 1 UNK -0.0090 9 C5 -2.0630 0.8420 4.6760 C.3 1 UNK 0.0441 10 O2 -1.3410 -0.5020 0.0140 O.3 1 UNK -0.3828 11 H -2.1519 -2.9213 0.7549 H 1 UNK 0.0259 12 H1 -2.4327 -2.5252 2.4334 H 1 UNK 0.0259 13 H2 -0.8190 -2.4263 1.7706 H 1 UNK 0.0259 14 H3 -3.1471 -0.6821 0.9699 H 1 UNK 0.0688 15 H4 -4.8219 -0.8943 5.3533 H 1 UNK 0.0584 16 H5 -4.9300 0.5290 4.4302 H 1 UNK 0.0584 17 H6 -3.5084 1.2938 6.2423 H 1 UNK 0.0304 18 H7 -2.7773 -0.2167 6.4794 H 1 UNK 0.0304 19 H8 -2.1381 1.8832 4.4409 H 1 UNK 0.0490 20 H9 -1.0701 0.6816 5.0412 H 1 UNK 0.0490 21 H10 -0.3981 -0.6307 0.2020 H 1 UNK 0.2104 @BOND 1 10 2 1 2 2 1 1 3 2 3 1 4 4 3 2 5 3 5 am 6 5 6 1 7 5 9 1 8 6 7 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 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 @MOLECULE FDBF06273 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6950 0.0740 2.3140 C.2 1 UNK 0.2252 2 O -0.7700 0.8450 2.1740 O.2 1 UNK -0.2772 3 N -2.3560 0.0200 3.4880 N.am 1 UNK -0.1835 4 O1 -3.4540 -0.8340 3.7830 O.3 1 UNK -0.2773 5 C1 -4.2310 -0.1860 4.8110 C.3 1 UNK 0.0750 6 C2 -3.1370 0.4400 5.7150 C.3 1 UNK -0.0090 7 C3 -2.0630 0.8420 4.6760 C.3 1 UNK 0.0438 8 H -1.9765 -0.5410 1.5346 H 1 UNK 0.1274 9 H1 -4.8219 -0.8943 5.3533 H 1 UNK 0.0584 10 H2 -4.9300 0.5290 4.4302 H 1 UNK 0.0584 11 H3 -2.7546 -0.2731 6.4152 H 1 UNK 0.0304 12 H4 -3.4844 1.2534 6.3172 H 1 UNK 0.0304 13 H5 -2.1381 1.8832 4.4409 H 1 UNK 0.0490 14 H6 -1.0701 0.6816 5.0412 H 1 UNK 0.0490 @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 5 9 1 10 5 10 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF06274 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5620 3.0140 -4.4260 C.3 1 UNK -0.0443 2 C1 2.1140 2.7040 -4.0420 C.3 1 UNK 0.0247 3 C2 1.7300 3.5140 -2.8020 C.3 1 UNK -0.0443 4 C3 1.1880 3.0770 -5.2020 C.3 1 UNK -0.0443 5 N 1.9800 1.2740 -3.7520 N.am 1 UNK -0.3263 6 C4 2.6790 0.7380 -2.7980 C.2 1 UNK 0.1253 7 O 2.5570 -0.5800 -2.5300 O.co2 1 UNK -0.5318 8 O1 3.5290 1.4980 -2.0740 O.co2 1 UNK -0.5318 9 H 3.8302 2.4474 -5.2932 H 1 UNK 0.0250 10 H1 4.2097 2.7532 -3.6152 H 1 UNK 0.0250 11 H2 3.6590 4.0582 -4.6382 H 1 UNK 0.0250 12 H3 1.8278 4.5583 -3.0137 H 1 UNK 0.0250 13 H4 2.3768 3.2524 -1.9907 H 1 UNK 0.0250 14 H5 0.7168 3.2977 -2.5344 H 1 UNK 0.0250 15 H6 1.4566 2.5105 -6.0691 H 1 UNK 0.0250 16 H7 1.2849 4.1213 -5.4141 H 1 UNK 0.0250 17 H8 0.1751 2.8600 -4.9338 H 1 UNK 0.0250 18 H9 1.3606 0.7201 -4.2800 H 1 UNK 0.1477 @BOND 1 4 2 1 2 1 2 1 3 2 5 1 4 2 3 1 5 5 6 am 6 6 7 ar 7 6 8 ar 8 1 9 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 @MOLECULE FDBF06275 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4230 -1.5020 -0.5440 C.2 1 UNK -0.0428 2 C1 -5.3850 -0.8070 0.0090 C.2 1 UNK -0.0965 3 C2 -4.3940 -1.6920 -2.0390 C.3 1 UNK -0.0409 4 C3 -3.3440 -2.1110 0.3140 C.3 1 UNK 0.1128 5 O -3.2680 -3.5380 0.0550 O.3 1 UNK -0.4624 6 C4 -4.0370 -4.3360 0.8120 C.2 1 UNK 0.2946 7 O1 -4.7500 -3.8590 1.6630 O.2 1 UNK -0.2546 8 H -6.1238 -0.3900 -0.5786 H 1 UNK 0.0535 9 H1 -5.4044 -0.6762 1.0325 H 1 UNK 0.0535 10 H2 -5.2323 -1.1928 -2.4783 H 1 UNK 0.0275 11 H3 -4.4413 -2.7364 -2.2668 H 1 UNK 0.0275 12 H4 -3.4878 -1.2816 -2.4332 H 1 UNK 0.0275 13 H5 -3.5741 -1.9475 1.3461 H 1 UNK 0.0745 14 H6 -2.4040 -1.6556 0.0819 H 1 UNK 0.0745 15 H7 -4.0194 -5.3576 0.6672 H 1 UNK 0.1512 @BOND 1 3 1 1 2 1 2 2 3 1 4 1 4 5 4 1 5 5 6 1 6 6 7 2 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 6 15 1 @MOLECULE FDBF06276 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -6.9720 -11.2940 -0.1980 O.2 1 UNK -0.2662 2 C -6.2030 -12.3930 -0.0050 C.ar 1 UNK 0.2674 3 N -5.0690 -12.2900 0.6590 N.ar 1 UNK -0.3196 4 C1 -4.3130 -13.3780 0.8530 C.ar 1 UNK 0.0677 5 C2 -4.7350 -14.6260 0.3320 C.ar 1 UNK 0.0887 6 N1 -5.8870 -14.7070 -0.3450 N.ar 1 UNK -0.2481 7 C3 -6.6170 -13.6320 -0.5210 C.ar 1 UNK 0.0925 8 C4 -3.9330 -15.7620 0.5340 C.ar 1 UNK -0.0160 9 C5 -2.7650 -15.6500 1.2260 C.ar 1 UNK 0.0431 10 C6 -2.3510 -14.4210 1.7390 C.ar 1 UNK -0.0413 11 C7 -3.1020 -13.3010 1.5620 C.ar 1 UNK -0.0348 12 Cl -1.7790 -17.0580 1.4740 Cl 1 UNK -0.0835 13 H -4.7793 -11.4173 1.0106 H 1 UNK 0.1690 14 H1 -7.5044 -13.6970 -1.0438 H 1 UNK 0.0885 15 H2 -4.2277 -16.6774 0.1596 H 1 UNK 0.0654 16 H3 -1.4623 -14.3606 2.2602 H 1 UNK 0.0633 17 H4 -2.7838 -12.3979 1.9469 H 1 UNK 0.0639 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 1 2 2 5 2 3 ar 6 5 8 ar 7 5 4 ar 8 8 9 ar 9 3 4 ar 10 4 11 ar 11 9 12 1 12 9 10 ar 13 11 10 ar 14 3 13 1 15 7 14 1 16 8 15 1 17 10 16 1 18 11 17 1 @MOLECULE FDBF06277 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.2030 -12.3930 -0.0050 C.ar 1 UNK 0.0464 2 N -5.0690 -12.2900 0.6590 N.ar 1 UNK -0.2519 3 C1 -4.3130 -13.3780 0.8530 C.ar 1 UNK 0.0892 4 C2 -4.7350 -14.6260 0.3320 C.ar 1 UNK 0.0905 5 N1 -5.8870 -14.7070 -0.3450 N.ar 1 UNK -0.2519 6 C3 -6.6170 -13.6320 -0.5210 C.ar 1 UNK 0.0464 7 C4 -3.9330 -15.7620 0.5340 C.ar 1 UNK -0.0159 8 C5 -2.7650 -15.6500 1.2260 C.ar 1 UNK 0.0431 9 C6 -2.3510 -14.4210 1.7390 C.ar 1 UNK -0.0413 10 C7 -3.1020 -13.3010 1.5620 C.ar 1 UNK -0.0329 11 Cl -1.7790 -17.0580 1.4740 Cl 1 UNK -0.0835 12 H -6.7911 -11.5569 -0.1468 H 1 UNK 0.0845 13 H1 -7.5044 -13.6970 -1.0438 H 1 UNK 0.0845 14 H2 -4.2277 -16.6774 0.1596 H 1 UNK 0.0654 15 H3 -1.4623 -14.3606 2.2602 H 1 UNK 0.0633 16 H4 -2.7838 -12.3979 1.9469 H 1 UNK 0.0640 @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 11 1 12 9 10 ar 13 1 12 1 14 6 13 1 15 7 14 1 16 9 15 1 17 10 16 1 @MOLECULE FDBF06278 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3280 0.6350 -2.9100 C.3 1 UNK -0.0136 2 C1 -4.5900 -0.2250 -2.9980 C.3 1 UNK 0.1565 3 O -5.7480 0.6110 -3.1640 O.3 1 UNK -0.3493 4 C2 -6.8240 -0.0080 -2.4370 C.3 1 UNK 0.0741 5 C3 -6.2000 -1.2620 -1.7850 C.3 1 UNK 0.0741 6 O1 -4.7870 -0.9450 -1.7620 O.3 1 UNK -0.3493 7 H -3.1917 1.1636 -3.8303 H 1 UNK 0.0278 8 H1 -2.4804 0.0072 -2.7304 H 1 UNK 0.0278 9 H2 -3.4291 1.3357 -2.1077 H 1 UNK 0.0278 10 H3 -4.4690 -0.8932 -3.8249 H 1 UNK 0.0906 11 H4 -7.6159 -0.2846 -3.1013 H 1 UNK 0.0584 12 H5 -7.2489 0.6524 -1.7102 H 1 UNK 0.0584 13 H6 -6.3890 -2.1360 -2.3727 H 1 UNK 0.0584 14 H7 -6.6005 -1.4786 -0.8167 H 1 UNK 0.0584 @BOND 1 3 2 1 2 3 4 1 3 2 1 1 4 2 6 1 5 4 5 1 6 5 6 1 7 1 7 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 5 14 1 @MOLECULE FDBF06279 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0950 -0.2700 -2.8590 C.3 1 UNK -0.0607 2 C1 -3.3280 0.6350 -2.9100 C.3 1 UNK -0.0044 3 C2 -4.5900 -0.2250 -2.9980 C.3 1 UNK 0.1591 4 O -5.7480 0.6110 -3.1640 O.3 1 UNK -0.3491 5 C3 -6.8240 -0.0080 -2.4370 C.3 1 UNK 0.0741 6 C4 -6.2000 -1.2620 -1.7850 C.3 1 UNK 0.0741 7 O1 -4.7870 -0.9450 -1.7620 O.3 1 UNK -0.3491 8 H -1.2128 0.3323 -2.7975 H 1 UNK 0.0231 9 H1 -2.0562 -0.8701 -3.7440 H 1 UNK 0.0231 10 H2 -2.1540 -0.9050 -1.9998 H 1 UNK 0.0231 11 H3 -3.3666 1.2351 -2.0249 H 1 UNK 0.0311 12 H4 -3.2688 1.2695 -3.7695 H 1 UNK 0.0311 13 H5 -4.4690 -0.8932 -3.8249 H 1 UNK 0.0909 14 H6 -7.6159 -0.2846 -3.1013 H 1 UNK 0.0584 15 H7 -7.2489 0.6524 -1.7102 H 1 UNK 0.0584 16 H8 -6.3890 -2.1360 -2.3727 H 1 UNK 0.0584 17 H9 -6.6005 -1.4786 -0.8167 H 1 UNK 0.0584 @BOND 1 4 3 1 2 4 5 1 3 3 2 1 4 3 7 1 5 2 1 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 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 @MOLECULE FDBF06280 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9170 0.5340 -2.7770 O.3 1 UNK -0.5035 2 C -0.0440 1.7440 0.0350 C.3 1 UNK 0.0597 3 S -0.0390 -0.0690 -0.0100 S.O2 1 UNK -0.0024 4 O1 0.7870 -0.5910 1.0220 O.2 1 UNK -0.1695 5 O2 -1.3530 -0.5670 -0.2190 O.2 1 UNK -0.1695 6 C1 0.8190 -0.4690 -1.4960 C.ar 1 UNK 0.1305 7 C2 0.2740 -0.1200 -2.7240 C.ar 1 UNK 0.1599 8 C3 0.9480 -0.4290 -3.8950 C.ar 1 UNK 0.0842 9 C4 2.1700 -1.1010 -3.8350 C.ar 1 UNK -0.0397 10 C5 2.7070 -1.4530 -2.5940 C.ar 1 UNK -0.0584 11 C6 2.0300 -1.1360 -1.4350 C.ar 1 UNK -0.0332 12 Cl 0.2710 0.0120 -5.4320 Cl 1 UNK -0.0797 13 H -1.2855 0.7699 -3.6056 H 1 UNK 0.2923 14 H1 -0.6700 2.1185 -0.7478 H 1 UNK 0.0468 15 H2 0.9533 2.1069 -0.1014 H 1 UNK 0.0468 16 H3 -0.4182 2.0763 0.9808 H 1 UNK 0.0468 17 H4 2.6748 -1.3369 -4.7037 H 1 UNK 0.0633 18 H5 3.6100 -1.9501 -2.5447 H 1 UNK 0.0619 19 H6 2.4278 -1.3971 -0.5192 H 1 UNK 0.0638 @BOND 1 12 8 1 2 8 9 ar 3 8 7 ar 4 9 10 ar 5 1 7 1 6 7 6 ar 7 10 11 ar 8 6 11 ar 9 6 3 1 10 5 3 2 11 3 2 1 12 3 4 2 13 1 13 1 14 2 14 1 15 2 15 1 16 2 16 1 17 9 17 1 18 10 18 1 19 11 19 1 @MOLECULE FDBF06281 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9170 0.5340 -2.7770 O.3 1 UNK -0.4937 2 C -2.0950 -0.2700 -2.8590 C.3 1 UNK 0.0789 3 C1 0.8190 -0.4690 -1.4960 C.ar 1 UNK -0.0185 4 C2 0.2740 -0.1200 -2.7240 C.ar 1 UNK 0.1383 5 C3 0.9480 -0.4290 -3.8950 C.ar 1 UNK 0.0825 6 C4 2.1700 -1.1010 -3.8350 C.ar 1 UNK -0.0398 7 C5 2.7070 -1.4530 -2.5940 C.ar 1 UNK -0.0602 8 C6 2.0300 -1.1360 -1.4350 C.ar 1 UNK -0.0582 9 Cl 0.2710 0.0120 -5.4320 Cl 1 UNK -0.0798 10 H -2.9570 0.3629 -2.8941 H 1 UNK 0.0660 11 H1 -2.1537 -0.9053 -2.0000 H 1 UNK 0.0660 12 H2 -2.0566 -0.8698 -3.7443 H 1 UNK 0.0660 13 H3 0.3192 -0.2302 -0.6252 H 1 UNK 0.0654 14 H4 2.6748 -1.3369 -4.7037 H 1 UNK 0.0633 15 H5 3.6100 -1.9501 -2.5447 H 1 UNK 0.0618 16 H6 2.4278 -1.3971 -0.5192 H 1 UNK 0.0619 @BOND 1 9 5 1 2 5 6 ar 3 5 4 ar 4 6 7 ar 5 2 1 1 6 1 4 1 7 4 3 ar 8 7 8 ar 9 3 8 ar 10 2 10 1 11 2 11 1 12 2 12 1 13 3 13 1 14 6 14 1 15 7 15 1 16 8 16 1 @MOLECULE FDBF06282 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9170 0.5340 -2.7770 O.3 1 UNK -0.4908 2 C -2.0950 -0.2700 -2.8590 C.3 1 UNK 0.0868 3 C1 0.8190 -0.4690 -1.4960 C.ar 1 UNK -0.0185 4 C2 0.2740 -0.1200 -2.7240 C.ar 1 UNK 0.1387 5 C3 0.9480 -0.4290 -3.8950 C.ar 1 UNK 0.0825 6 C4 2.1700 -1.1010 -3.8350 C.ar 1 UNK -0.0398 7 C5 2.7070 -1.4530 -2.5940 C.ar 1 UNK -0.0602 8 C6 2.0300 -1.1360 -1.4350 C.ar 1 UNK -0.0582 9 Cl 0.2710 0.0120 -5.4320 Cl 1 UNK -0.0798 10 C7 -3.3280 0.6350 -2.9100 C.3 1 UNK -0.0307 11 H -2.0563 -0.8702 -3.7440 H 1 UNK 0.0694 12 H1 -2.1539 -0.9049 -1.9997 H 1 UNK 0.0694 13 H2 0.3192 -0.2302 -0.6252 H 1 UNK 0.0654 14 H3 2.6748 -1.3369 -4.7037 H 1 UNK 0.0633 15 H4 3.6100 -1.9501 -2.5447 H 1 UNK 0.0618 16 H5 2.4278 -1.3971 -0.5192 H 1 UNK 0.0619 17 H6 -3.2691 1.2699 -3.7693 H 1 UNK 0.0262 18 H7 -3.3667 1.2352 -2.0250 H 1 UNK 0.0262 19 H8 -4.2102 0.0327 -2.9713 H 1 UNK 0.0262 @BOND 1 9 5 1 2 5 6 ar 3 5 4 ar 4 6 7 ar 5 10 2 1 6 2 1 1 7 1 4 1 8 4 3 ar 9 7 8 ar 10 3 8 ar 11 2 11 1 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 @MOLECULE FDBF06283 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9170 0.5340 -2.7770 O.3 1 UNK -0.3948 2 C -2.0950 -0.2700 -2.8590 C.3 1 UNK 0.0488 3 C1 -3.3280 0.6350 -2.9100 C.3 1 UNK 0.0216 4 C2 -4.5900 -0.2250 -2.9980 C.3 1 UNK 0.1614 5 O1 -5.7480 0.6110 -3.1640 O.3 1 UNK -0.3490 6 C3 -6.8240 -0.0080 -2.4370 C.3 1 UNK 0.0741 7 C4 -6.2000 -1.2620 -1.7850 C.3 1 UNK 0.0741 8 O2 -4.7870 -0.9450 -1.7620 O.3 1 UNK -0.3490 9 H -0.1356 -0.0398 -2.7447 H 1 UNK 0.2094 10 H1 -2.0563 -0.8702 -3.7440 H 1 UNK 0.0559 11 H2 -2.1539 -0.9049 -1.9997 H 1 UNK 0.0559 12 H3 -3.3666 1.2351 -2.0249 H 1 UNK 0.0336 13 H4 -3.2688 1.2695 -3.7695 H 1 UNK 0.0336 14 H5 -4.4690 -0.8932 -3.8249 H 1 UNK 0.0910 15 H6 -7.6159 -0.2846 -3.1013 H 1 UNK 0.0584 16 H7 -7.2489 0.6524 -1.7102 H 1 UNK 0.0584 17 H8 -6.3890 -2.1360 -2.3727 H 1 UNK 0.0584 18 H9 -6.6005 -1.4786 -0.8167 H 1 UNK 0.0584 @BOND 1 5 4 1 2 5 6 1 3 4 3 1 4 4 8 1 5 3 2 1 6 2 1 1 7 6 7 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 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 @MOLECULE FDBF06284 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9170 0.5340 -2.7770 O.3 1 UNK -0.4917 2 C -2.0950 -0.2700 -2.8590 C.3 1 UNK 0.0789 3 C1 -0.0440 1.7440 0.0350 C.3 1 UNK 0.0597 4 S -0.0390 -0.0690 -0.0100 S.O2 1 UNK -0.0024 5 O1 0.7870 -0.5910 1.0220 O.2 1 UNK -0.1695 6 O2 -1.3530 -0.5670 -0.2190 O.2 1 UNK -0.1695 7 C2 0.8190 -0.4690 -1.4960 C.ar 1 UNK 0.1308 8 C3 0.2740 -0.1200 -2.7240 C.ar 1 UNK 0.1630 9 C4 0.9480 -0.4290 -3.8950 C.ar 1 UNK 0.0844 10 C5 2.1700 -1.1010 -3.8350 C.ar 1 UNK -0.0397 11 C6 2.7070 -1.4530 -2.5940 C.ar 1 UNK -0.0584 12 C7 2.0300 -1.1360 -1.4350 C.ar 1 UNK -0.0332 13 Cl 0.2710 0.0120 -5.4320 Cl 1 UNK -0.0797 14 H -2.9570 0.3629 -2.8941 H 1 UNK 0.0660 15 H1 -2.1537 -0.9053 -2.0000 H 1 UNK 0.0660 16 H2 -2.0566 -0.8698 -3.7443 H 1 UNK 0.0660 17 H3 -0.6700 2.1185 -0.7478 H 1 UNK 0.0468 18 H4 0.9533 2.1069 -0.1014 H 1 UNK 0.0468 19 H5 -0.4182 2.0763 0.9808 H 1 UNK 0.0468 20 H6 2.6748 -1.3369 -4.7037 H 1 UNK 0.0633 21 H7 3.6100 -1.9501 -2.5447 H 1 UNK 0.0619 22 H8 2.4278 -1.3971 -0.5192 H 1 UNK 0.0638 @BOND 1 13 9 1 2 9 10 ar 3 9 8 ar 4 10 11 ar 5 2 1 1 6 1 8 1 7 8 7 ar 8 11 12 ar 9 7 12 ar 10 7 4 1 11 6 4 2 12 4 3 1 13 4 5 2 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 10 20 1 21 11 21 1 22 12 22 1 @MOLECULE FDBF06285 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9170 0.5340 -2.7770 O.3 1 UNK -0.4889 2 C -2.0950 -0.2700 -2.8590 C.3 1 UNK 0.0869 3 C1 -0.0440 1.7440 0.0350 C.3 1 UNK 0.0597 4 S -0.0390 -0.0690 -0.0100 S.O2 1 UNK -0.0024 5 O1 0.7870 -0.5910 1.0220 O.2 1 UNK -0.1695 6 O2 -1.3530 -0.5670 -0.2190 O.2 1 UNK -0.1695 7 C2 0.8190 -0.4690 -1.4960 C.ar 1 UNK 0.1308 8 C3 0.2740 -0.1200 -2.7240 C.ar 1 UNK 0.1634 9 C4 0.9480 -0.4290 -3.8950 C.ar 1 UNK 0.0844 10 C5 2.1700 -1.1010 -3.8350 C.ar 1 UNK -0.0397 11 C6 2.7070 -1.4530 -2.5940 C.ar 1 UNK -0.0584 12 C7 2.0300 -1.1360 -1.4350 C.ar 1 UNK -0.0332 13 Cl 0.2710 0.0120 -5.4320 Cl 1 UNK -0.0797 14 C8 -3.3280 0.6350 -2.9100 C.3 1 UNK -0.0307 15 H -2.0563 -0.8702 -3.7440 H 1 UNK 0.0694 16 H1 -2.1539 -0.9049 -1.9997 H 1 UNK 0.0694 17 H2 -0.6700 2.1185 -0.7478 H 1 UNK 0.0468 18 H3 0.9533 2.1069 -0.1014 H 1 UNK 0.0468 19 H4 -0.4182 2.0763 0.9808 H 1 UNK 0.0468 20 H5 2.6748 -1.3369 -4.7037 H 1 UNK 0.0633 21 H6 3.6100 -1.9501 -2.5447 H 1 UNK 0.0619 22 H7 2.4278 -1.3971 -0.5192 H 1 UNK 0.0638 23 H8 -3.2691 1.2699 -3.7693 H 1 UNK 0.0262 24 H9 -3.3667 1.2352 -2.0250 H 1 UNK 0.0262 25 H10 -4.2102 0.0327 -2.9713 H 1 UNK 0.0262 @BOND 1 13 9 1 2 9 10 ar 3 9 8 ar 4 10 11 ar 5 14 2 1 6 2 1 1 7 1 8 1 8 8 7 ar 9 11 12 ar 10 7 12 ar 11 7 4 1 12 6 4 2 13 4 3 1 14 4 5 2 15 2 15 1 16 2 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 10 20 1 21 11 21 1 22 12 22 1 23 14 23 1 24 14 24 1 25 14 25 1 @MOLECULE FDBF06286 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.5900 -0.2250 -2.9980 C.3 1 UNK 0.1483 2 O -5.7480 0.6110 -3.1640 O.3 1 UNK -0.3518 3 C1 -6.8240 -0.0080 -2.4370 C.3 1 UNK 0.0738 4 C2 -6.2000 -1.2620 -1.7850 C.3 1 UNK 0.0738 5 O1 -4.7870 -0.9450 -1.7620 O.3 1 UNK -0.3518 6 H -3.7051 0.3739 -2.9414 H 1 UNK 0.0871 7 H1 -4.4704 -0.8942 -3.8243 H 1 UNK 0.0871 8 H2 -7.6159 -0.2846 -3.1013 H 1 UNK 0.0584 9 H3 -7.2489 0.6524 -1.7102 H 1 UNK 0.0584 10 H4 -6.3890 -2.1360 -2.3727 H 1 UNK 0.0584 11 H5 -6.6005 -1.4786 -0.8167 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 1 6 1 7 1 7 1 8 3 8 1 9 3 9 1 10 4 10 1 11 4 11 1 @MOLECULE FDBF06287 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8940 -1.4390 -5.0790 C.2 1 UNK -0.1404 2 O 2.3770 -1.2260 -6.1590 O.3 1 UNK -0.8292 3 C1 4.2370 -2.0320 -5.0100 C.1 1 UNK -0.1506 4 C2 5.3580 -1.2480 -4.4790 C.2 1 UNK -0.1248 5 C3 6.6470 -1.9850 -4.1710 C.3 1 UNK -0.0398 6 C4 6.9110 -2.9520 -5.3330 C.3 1 UNK -0.0424 7 C5 5.7870 -3.9850 -5.3930 C.3 1 UNK 0.0172 8 C6 4.4430 -3.3190 -5.4480 C.2 1 UNK 0.1887 9 O1 5.2560 -0.0540 -4.2880 O.3 1 UNK -0.8265 10 O2 3.4030 -4.0060 -5.9420 O.2 1 UNK -0.2843 11 H 2.3893 -1.2032 -4.2103 H 1 UNK 0.0467 12 H1 6.5466 -2.5310 -3.2563 H 1 UNK 0.0303 13 H2 7.4587 -1.2967 -4.0601 H 1 UNK 0.0303 14 H3 7.8460 -3.4491 -5.1794 H 1 UNK 0.0272 15 H4 6.9473 -2.4067 -6.2529 H 1 UNK 0.0272 16 H5 5.8347 -4.6043 -4.5217 H 1 UNK 0.0351 17 H6 5.9119 -4.5718 -6.2790 H 1 UNK 0.0351 @BOND 1 1 2 0 2 1 3 2 3 3 4 2 4 3 8 0 5 4 5 1 6 4 9 0 7 5 6 1 8 6 7 1 9 7 8 1 10 8 10 2 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 @MOLECULE FDBF06288 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.8390 -0.4400 -2.4730 N.am 1 UNK -0.0974 2 C 2.3620 -0.1140 -3.7020 C.2 1 UNK 0.5053 3 N1 2.9640 -0.5210 -4.7970 N.am 1 UNK -0.1242 4 C1 4.0610 -1.2820 -4.7510 C.2 1 UNK 0.0345 5 C2 4.5810 -1.6450 -3.5450 C.3 1 UNK 0.1205 6 C3 3.9450 -1.2070 -2.3680 C.2 1 UNK 0.3937 7 O 4.3860 -1.5150 -1.2720 O.2 1 UNK -0.2185 8 C4 5.8130 -2.4990 -3.7430 C.3 1 UNK -0.0318 9 C5 5.7400 -2.9750 -5.2100 C.3 1 UNK -0.0469 10 C6 4.9000 -1.8600 -5.8710 C.3 1 UNK -0.0153 11 O1 1.2570 0.6530 -3.8000 O.2 1 UNK -0.1962 12 H 2.3808 -0.1188 -1.6630 H 1 UNK 0.4520 13 H1 4.6910 -1.7203 -2.4833 H 1 UNK 0.0503 14 H2 5.8018 -3.3353 -3.0756 H 1 UNK 0.0278 15 H3 6.7134 -1.9572 -3.5413 H 1 UNK 0.0278 16 H4 5.2533 -3.9248 -5.2863 H 1 UNK 0.0269 17 H5 6.6982 -3.1185 -5.6641 H 1 UNK 0.0269 18 H6 5.5362 -1.1086 -6.2900 H 1 UNK 0.0323 19 H7 4.2969 -2.2337 -6.6720 H 1 UNK 0.0323 @BOND 1 1 2 am 2 1 6 am 3 2 3 1 4 2 11 2 5 3 4 2 6 4 5 1 7 4 10 1 8 5 6 1 9 5 8 1 10 6 7 2 11 8 9 1 12 9 10 1 13 1 12 1 14 5 13 1 15 8 14 1 16 8 15 1 17 9 16 1 18 9 17 1 19 10 18 1 20 10 19 1 @MOLECULE FDBF06289 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2550 -1.0810 3.3720 C.ar 1 UNK 0.0405 2 C1 -0.4550 -0.8090 4.5420 C.ar 1 UNK -0.0205 3 C2 -0.3840 -1.6850 5.6080 C.ar 1 UNK 0.0610 4 C3 0.3990 -2.8250 5.5210 C.ar 1 UNK 0.0594 5 C4 1.1090 -3.0960 4.3640 C.ar 1 UNK -0.0402 6 C5 1.0420 -2.2310 3.2910 C.ar 1 UNK -0.0388 7 Cl 0.4880 -3.9170 6.8670 Cl 1 UNK -0.0820 8 Cl1 -1.2720 -1.3530 7.0620 Cl 1 UNK -0.0820 9 C6 0.3360 1.5460 0.1900 C.3 1 UNK 0.1312 10 N -0.1520 0.1730 0.0450 N.am 1 UNK -0.1700 11 C7 -0.2030 -0.6560 1.1360 C.2 1 UNK 0.4777 12 N1 0.1850 -0.2190 2.3090 N.am 1 UNK -0.2268 13 O -0.6530 -1.9220 1.0020 O.2 1 UNK -0.1984 14 H -1.0316 0.0442 4.6109 H 1 UNK 0.0651 15 H1 1.6898 -3.9469 4.3038 H 1 UNK 0.0633 16 H2 1.5731 -2.4340 2.4297 H 1 UNK 0.0637 17 H3 0.3038 2.0381 -0.7596 H 1 UNK 0.0982 18 H4 1.3436 1.5303 0.5496 H 1 UNK 0.0982 19 H5 -0.2829 2.0729 0.8859 H 1 UNK 0.0982 20 H6 -0.4436 -0.1550 -0.8362 H 1 UNK 0.4412 21 H7 0.4261 0.7283 2.4265 H 1 UNK 0.1610 @BOND 1 10 9 1 2 10 11 am 3 13 11 2 4 11 12 am 5 12 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 4 7 1 13 3 8 1 14 2 14 1 15 5 15 1 16 6 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 12 21 1 @MOLECULE FDBF06290 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.6960 -0.6310 0.0150 S.3 1 UNK -0.0918 2 C -1.3910 -2.3150 0.0030 C.2 1 UNK 0.1765 3 O -0.2500 -2.7250 -0.0100 O.2 1 UNK -0.2889 4 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0558 5 C2 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0022 6 H -2.1786 -2.9818 0.0068 H 1 UNK 0.1153 7 H1 0.9848 1.8965 0.0023 H 1 UNK 0.0238 8 H2 -0.5199 1.8712 0.8902 H 1 UNK 0.0238 9 H3 -0.5366 1.8801 -0.8570 H 1 UNK 0.0238 10 H4 0.5196 -0.3581 0.8690 H 1 UNK 0.0378 11 H5 0.5029 -0.3492 -0.8783 H 1 UNK 0.0378 @BOND 1 3 2 2 2 5 4 1 3 5 1 1 4 2 1 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 FDBF06291 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5420 -3.2890 0.0090 C.3 1 UNK 0.0041 2 S -1.6960 -0.6310 0.0150 S.3 1 UNK -0.1059 3 C1 -1.3910 -2.3150 0.0030 C.2 1 UNK 0.1833 4 O -0.2500 -2.7250 -0.0100 O.2 1 UNK -0.2858 5 H -2.1627 -4.2895 -0.0001 H 1 UNK 0.0314 6 H1 -3.1486 -3.1297 -0.8579 H 1 UNK 0.0314 7 H2 -3.1315 -3.1390 0.8893 H 1 UNK 0.0314 8 H3 -0.5152 0.0436 0.0071 H 1 UNK 0.1098 @BOND 1 4 3 2 2 3 1 1 3 3 2 1 4 1 5 1 5 1 6 1 6 1 7 1 7 2 8 1 @MOLECULE FDBF06292 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9480 -5.6310 0.0000 C.ar 1 UNK 0.1198 2 C1 -2.5260 -6.9530 -0.0110 C.ar 1 UNK -0.0077 3 C2 -3.4550 -7.9740 -0.0010 C.ar 1 UNK -0.0370 4 C3 -4.8070 -7.6810 0.0070 C.ar 1 UNK 0.0414 5 C4 -5.2310 -6.3630 0.0120 C.ar 1 UNK -0.0399 6 C5 -4.3040 -5.3390 0.0090 C.ar 1 UNK -0.0185 7 Cl -5.9740 -8.9660 0.0120 Cl 1 UNK -0.0835 8 C6 -1.0530 -7.2730 -0.0210 C.3 1 UNK -0.0362 9 O -2.0350 -4.6250 -0.0030 O.3 1 UNK -0.5065 10 H -3.1406 -8.9569 0.0005 H 1 UNK 0.0636 11 H1 -6.2398 -6.1456 0.0180 H 1 UNK 0.0633 12 H2 -4.6203 -4.3567 0.0135 H 1 UNK 0.0654 13 H3 -0.9187 -8.3345 -0.0287 H 1 UNK 0.0279 14 H4 -0.5927 -6.8616 0.8529 H 1 UNK 0.0279 15 H5 -0.6020 -6.8500 -0.8943 H 1 UNK 0.0279 16 H6 -1.1193 -4.8234 -0.0091 H 1 UNK 0.2921 @BOND 1 8 2 1 2 2 3 ar 3 2 1 ar 4 9 1 1 5 3 4 ar 6 1 6 ar 7 4 5 ar 8 4 7 1 9 6 5 ar 10 3 10 1 11 5 11 1 12 6 12 1 13 8 13 1 14 8 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF06293 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5420 -3.2890 0.0090 C.3 1 UNK 0.0044 2 S -1.6960 -0.6310 0.0150 S.3 1 UNK -0.0887 3 C1 -1.3910 -2.3150 0.0030 C.2 1 UNK 0.1863 4 O -0.2500 -2.7250 -0.0100 O.2 1 UNK -0.2855 5 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0558 6 C3 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0019 7 H -2.1627 -4.2895 -0.0001 H 1 UNK 0.0315 8 H1 -3.1486 -3.1297 -0.8579 H 1 UNK 0.0315 9 H2 -3.1315 -3.1390 0.8893 H 1 UNK 0.0315 10 H3 0.9848 1.8965 0.0023 H 1 UNK 0.0238 11 H4 -0.5199 1.8712 0.8902 H 1 UNK 0.0238 12 H5 -0.5366 1.8801 -0.8570 H 1 UNK 0.0238 13 H6 0.5196 -0.3581 0.8690 H 1 UNK 0.0378 14 H7 0.5029 -0.3492 -0.8783 H 1 UNK 0.0378 @BOND 1 4 3 2 2 6 5 1 3 6 2 1 4 3 1 1 5 3 2 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 @MOLECULE FDBF06294 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9480 -5.6310 0.0000 C.ar 1 UNK 0.1231 2 C1 -2.5260 -6.9530 -0.0110 C.ar 1 UNK -0.0074 3 C2 -3.4550 -7.9740 -0.0010 C.ar 1 UNK -0.0370 4 C3 -4.8070 -7.6810 0.0070 C.ar 1 UNK 0.0414 5 C4 -5.2310 -6.3630 0.0120 C.ar 1 UNK -0.0399 6 C5 -4.3040 -5.3390 0.0090 C.ar 1 UNK -0.0183 7 Cl -5.9740 -8.9660 0.0120 Cl 1 UNK -0.0835 8 C6 -1.0530 -7.2730 -0.0210 C.3 1 UNK -0.0362 9 O -2.0350 -4.6250 -0.0030 O.3 1 UNK -0.4948 10 C7 -2.5420 -3.2890 0.0090 C.3 1 UNK 0.0788 11 H -3.1406 -8.9569 0.0005 H 1 UNK 0.0636 12 H1 -6.2398 -6.1456 0.0180 H 1 UNK 0.0633 13 H2 -4.6203 -4.3567 0.0135 H 1 UNK 0.0655 14 H3 -0.9187 -8.3345 -0.0287 H 1 UNK 0.0279 15 H4 -0.5927 -6.8616 0.8529 H 1 UNK 0.0279 16 H5 -0.6020 -6.8500 -0.8943 H 1 UNK 0.0279 17 H6 -1.7254 -2.5976 0.0052 H 1 UNK 0.0660 18 H7 -3.1320 -3.1393 0.8890 H 1 UNK 0.0660 19 H8 -3.1482 -3.1298 -0.8582 H 1 UNK 0.0660 @BOND 1 8 2 1 2 2 3 ar 3 2 1 ar 4 9 1 1 5 9 10 1 6 3 4 ar 7 1 6 ar 8 4 5 ar 9 4 7 1 10 6 5 ar 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 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF06295 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.6960 -0.6310 0.0150 S.3 1 UNK -0.1090 2 C -1.3910 -2.3150 0.0030 C.2 1 UNK 0.1735 3 O -0.2500 -2.7250 -0.0100 O.2 1 UNK -0.2891 4 H -3.0384 -0.4135 0.0289 H 1 UNK 0.1096 5 H1 -2.1786 -2.9818 0.0068 H 1 UNK 0.1150 @BOND 1 1 2 1 2 2 3 2 3 1 4 1 4 2 5 1 @MOLECULE FDBF06296 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9480 -5.6310 0.0000 C.ar 1 UNK -0.0588 2 C1 -2.5260 -6.9530 -0.0110 C.ar 1 UNK -0.0491 3 C2 -3.4550 -7.9740 -0.0010 C.ar 1 UNK -0.0405 4 C3 -4.8070 -7.6810 0.0070 C.ar 1 UNK 0.0412 5 C4 -5.2310 -6.3630 0.0120 C.ar 1 UNK -0.0434 6 C5 -4.3040 -5.3390 0.0090 C.ar 1 UNK -0.0601 7 Cl -5.9740 -8.9660 0.0120 Cl 1 UNK -0.0835 8 C6 -1.0530 -7.2730 -0.0210 C.3 1 UNK -0.0397 9 H -2.2545 -4.8668 0.0015 H 1 UNK 0.0620 10 H1 -3.1406 -8.9569 0.0005 H 1 UNK 0.0635 11 H2 -6.2398 -6.1456 0.0180 H 1 UNK 0.0632 12 H3 -4.6203 -4.3567 0.0135 H 1 UNK 0.0618 13 H4 -0.4903 -6.3629 -0.0279 H 1 UNK 0.0278 14 H5 -0.8180 -7.8443 -0.8947 H 1 UNK 0.0278 15 H6 -0.8050 -7.8390 0.8525 H 1 UNK 0.0278 @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 7 1 8 5 6 ar 9 1 9 1 10 3 10 1 11 5 11 1 12 6 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF06297 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0260 1.4580 0.0900 C.3 1 UNK 0.0083 2 N 0.0020 -0.0040 0.0020 N.am 1 UNK -0.2747 3 C1 0.0200 -0.6070 -1.2040 C.2 1 UNK 0.2164 4 O 0.1410 -1.8110 -1.2780 O.2 1 UNK -0.2756 5 C2 0.0110 -0.7750 1.1700 C.ar 1 UNK 0.0359 6 C3 -1.0730 -1.5890 1.4740 C.ar 1 UNK -0.0403 7 C4 -1.0590 -2.3520 2.6250 C.ar 1 UNK -0.0600 8 C5 0.0270 -2.2990 3.4790 C.ar 1 UNK -0.0616 9 C6 1.1050 -1.4860 3.1810 C.ar 1 UNK -0.0600 10 C7 1.1000 -0.7240 2.0290 C.ar 1 UNK -0.0403 11 C8 -0.1100 0.2170 -2.4590 C.3 1 UNK 0.0127 12 H -0.0292 1.8746 -0.8955 H 1 UNK 0.0433 13 H1 0.8389 1.8001 0.6191 H 1 UNK 0.0433 14 H2 -0.9081 1.7671 0.6108 H 1 UNK 0.0433 15 H3 -1.8872 -1.6234 0.8408 H 1 UNK 0.0636 16 H4 -1.8604 -2.9627 2.8480 H 1 UNK 0.0618 17 H5 0.0331 -2.8673 4.3404 H 1 UNK 0.0618 18 H6 1.9144 -1.4485 3.8202 H 1 UNK 0.0618 19 H7 1.9050 -0.1175 1.8072 H 1 UNK 0.0636 20 H8 -0.0751 -0.4263 -3.3133 H 1 UNK 0.0323 21 H9 0.6949 0.9202 -2.5089 H 1 UNK 0.0323 22 H10 -1.0421 0.7422 -2.4459 H 1 UNK 0.0323 @BOND 1 11 3 1 2 4 3 2 3 3 2 am 4 2 1 1 5 2 5 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 10 9 ar 10 7 8 ar 11 9 8 ar 12 1 12 1 13 1 13 1 14 1 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 FDBF06298 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0260 1.4580 0.0900 C.3 1 UNK 0.0084 2 N 0.0020 -0.0040 0.0020 N.am 1 UNK -0.2726 3 C1 0.0200 -0.6070 -1.2040 C.2 1 UNK 0.2450 4 O 0.1410 -1.8110 -1.2780 O.2 1 UNK -0.2727 5 C2 0.0110 -0.7750 1.1700 C.ar 1 UNK 0.0360 6 C3 -1.0730 -1.5890 1.4740 C.ar 1 UNK -0.0403 7 C4 -1.0590 -2.3520 2.6250 C.ar 1 UNK -0.0600 8 C5 0.0270 -2.2990 3.4790 C.ar 1 UNK -0.0616 9 C6 1.1050 -1.4860 3.1810 C.ar 1 UNK -0.0600 10 C7 1.1000 -0.7240 2.0290 C.ar 1 UNK -0.0403 11 C8 -0.1100 0.2170 -2.4590 C.3 1 UNK 0.1207 12 O1 -0.0630 -0.6430 -3.5990 O.3 1 UNK -0.3858 13 H -0.0292 1.8746 -0.8955 H 1 UNK 0.0433 14 H1 0.8389 1.8001 0.6191 H 1 UNK 0.0433 15 H2 -0.9081 1.7671 0.6108 H 1 UNK 0.0433 16 H3 -1.8872 -1.6234 0.8408 H 1 UNK 0.0636 17 H4 -1.8604 -2.9627 2.8480 H 1 UNK 0.0618 18 H5 0.0331 -2.8673 4.3404 H 1 UNK 0.0618 19 H6 1.9144 -1.4485 3.8202 H 1 UNK 0.0618 20 H7 1.9050 -0.1175 1.8072 H 1 UNK 0.0636 21 H8 -1.0422 0.7420 -2.4462 H 1 UNK 0.0654 22 H9 0.6944 0.9208 -2.5091 H 1 UNK 0.0654 23 H10 -0.7924 -1.2808 -3.5531 H 1 UNK 0.2100 @BOND 1 12 11 1 2 11 3 1 3 4 3 2 4 3 2 am 5 2 1 1 6 2 5 1 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 10 9 ar 11 7 8 ar 12 9 8 ar 13 1 13 1 14 1 14 1 15 1 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 @MOLECULE FDBF06299 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9480 1.3860 -0.2130 C.3 1 UNK -0.0379 2 C1 -0.5950 -0.0800 -0.2250 C.ar 1 UNK -0.0290 3 C2 -0.3500 -0.7480 0.9750 C.ar 1 UNK 0.0363 4 C3 -0.0290 -2.1050 0.9580 C.ar 1 UNK -0.0400 5 C4 0.0540 -2.7790 -0.2500 C.ar 1 UNK -0.0571 6 C5 -0.1870 -2.1020 -1.4410 C.ar 1 UNK -0.0501 7 C6 -0.5100 -0.7590 -1.4240 C.ar 1 UNK -0.0542 8 C7 -0.0960 -2.8370 -2.7540 C.3 1 UNK -0.0397 9 N -0.4330 -0.0750 2.1670 N.am 1 UNK -0.2855 10 C8 -1.1410 -0.5630 3.1410 C.2 1 UNK 0.2141 11 O -1.8850 -1.6700 2.9440 O.2 1 UNK -0.2758 12 C9 -1.1300 0.1070 4.4910 C.3 1 UNK 0.0125 13 H -0.9670 1.7400 0.7966 H 1 UNK 0.0278 14 H1 -1.9113 1.5246 -0.6578 H 1 UNK 0.0278 15 H2 -0.2162 1.9336 -0.7693 H 1 UNK 0.0278 16 H3 0.1463 -2.6061 1.8430 H 1 UNK 0.0636 17 H4 0.2944 -3.7825 -0.2660 H 1 UNK 0.0621 18 H5 -0.6883 -0.2616 -2.3105 H 1 UNK 0.0623 19 H6 0.1626 -3.8594 -2.5732 H 1 UNK 0.0278 20 H7 0.6545 -2.3821 -3.3661 H 1 UNK 0.0278 21 H8 -1.0406 -2.7912 -3.2546 H 1 UNK 0.0278 22 H9 0.0440 0.7781 2.2847 H 1 UNK 0.1548 23 H10 -0.4889 0.9631 4.4591 H 1 UNK 0.0323 24 H11 -0.7703 -0.5807 5.2276 H 1 UNK 0.0323 25 H12 -2.1230 0.4143 4.7448 H 1 UNK 0.0323 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 6 8 1 10 9 10 am 11 10 12 1 12 10 11 2 13 1 13 1 14 1 14 1 15 1 15 1 16 4 16 1 17 5 17 1 18 7 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 9 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF06300 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6700 1.2010 -0.2150 C.3 1 UNK -0.0570 2 C1 -0.0800 -0.2110 -0.2090 C.3 1 UNK 0.0211 3 C2 0.6350 -0.4500 1.0960 C.2 1 UNK 0.2125 4 O 1.8480 -0.4620 1.1300 O.2 1 UNK -0.2758 5 N -0.0720 -0.6500 2.2250 N.am 1 UNK -0.3184 6 C3 -1.5320 -0.7580 2.1660 C.3 1 UNK 0.0001 7 H -1.1778 1.3714 -1.1413 H 1 UNK 0.0234 8 H1 0.1172 1.9170 -0.1028 H 1 UNK 0.0234 9 H2 -1.3619 1.3019 0.5949 H 1 UNK 0.0234 10 H3 0.6120 -0.3120 -1.0188 H 1 UNK 0.0356 11 H4 -0.8669 -0.9273 -0.3215 H 1 UNK 0.0356 12 H5 0.3924 -0.7236 3.0900 H 1 UNK 0.1484 13 H6 -1.8566 -0.6543 1.1517 H 1 UNK 0.0426 14 H7 -1.9712 0.0147 2.7618 H 1 UNK 0.0426 15 H8 -1.8344 -1.7133 2.5414 H 1 UNK 0.0426 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 am 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 5 12 1 12 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF06301 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5880 -0.7560 3.4560 C.ar 1 UNK 0.0712 2 C1 1.0100 -1.9980 3.9160 C.ar 1 UNK 0.1447 3 C2 1.6670 -2.0970 5.1290 C.ar 1 UNK -0.0246 4 C3 1.8920 -0.9640 5.8890 C.ar 1 UNK -0.0589 5 C4 1.4680 0.2720 5.4360 C.ar 1 UNK -0.0598 6 C5 0.8170 0.3790 4.2220 C.ar 1 UNK -0.0375 7 F 0.7900 -3.1050 3.1740 F 1 UNK -0.2035 8 C6 0.6350 -0.4500 1.0960 C.2 1 UNK 0.2065 9 O 1.8480 -0.4620 1.1300 O.2 1 UNK -0.2790 10 N -0.0720 -0.6500 2.2250 N.am 1 UNK -0.2746 11 C7 -1.5320 -0.7580 2.1660 C.3 1 UNK 0.0081 12 H 1.9895 -3.0171 5.4671 H 1 UNK 0.0647 13 H1 2.3775 -1.0409 6.7964 H 1 UNK 0.0618 14 H2 1.6381 1.1156 6.0056 H 1 UNK 0.0618 15 H3 0.5012 1.3019 3.8849 H 1 UNK 0.0637 16 H4 0.1453 -0.2866 0.2024 H 1 UNK 0.1257 17 H5 -1.8567 -0.6533 1.1518 H 1 UNK 0.0432 18 H6 -1.9712 0.0141 2.7626 H 1 UNK 0.0432 19 H7 -1.8344 -1.7136 2.5405 H 1 UNK 0.0432 @BOND 1 8 9 2 2 8 10 am 3 11 10 1 4 10 1 1 5 7 2 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 3 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 8 16 1 17 11 17 1 18 11 18 1 19 11 19 1 @MOLECULE FDBF06302 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8450 -0.3450 -1.2900 O.3 1 UNK -0.3828 2 C -0.6700 1.2010 -0.2150 C.3 1 UNK -0.0303 3 C1 -0.0800 -0.2110 -0.2090 C.3 1 UNK 0.1281 4 C2 0.6350 -0.4500 1.0960 C.2 1 UNK 0.2411 5 O1 1.8480 -0.4620 1.1300 O.2 1 UNK -0.2730 6 N -0.0720 -0.6500 2.2250 N.am 1 UNK -0.3163 7 C3 -1.5320 -0.7580 2.1660 C.3 1 UNK 0.0001 8 H 0.3851 -0.1912 -2.1301 H 1 UNK 0.2104 9 H1 -1.1778 1.3714 -1.1413 H 1 UNK 0.0259 10 H2 0.1172 1.9170 -0.1028 H 1 UNK 0.0259 11 H3 -1.3619 1.3019 0.5949 H 1 UNK 0.0259 12 H4 -0.8667 -0.9274 -0.3218 H 1 UNK 0.0687 13 H5 0.3924 -0.7236 3.0900 H 1 UNK 0.1484 14 H6 -1.8566 -0.6543 1.1517 H 1 UNK 0.0426 15 H7 -1.9712 0.0147 2.7618 H 1 UNK 0.0426 16 H8 -1.8344 -1.7133 2.5414 H 1 UNK 0.0426 @BOND 1 1 3 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 am 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 6 13 1 13 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF06303 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5880 -0.7560 3.4560 C.ar 1 UNK 0.0714 2 C1 1.0100 -1.9980 3.9160 C.ar 1 UNK 0.1447 3 C2 1.6670 -2.0970 5.1290 C.ar 1 UNK -0.0246 4 C3 1.8920 -0.9640 5.8890 C.ar 1 UNK -0.0589 5 C4 1.4680 0.2720 5.4360 C.ar 1 UNK -0.0598 6 C5 0.8170 0.3790 4.2220 C.ar 1 UNK -0.0375 7 F 0.7900 -3.1050 3.1740 F 1 UNK -0.2035 8 C6 -0.6700 1.2010 -0.2150 C.3 1 UNK -0.0570 9 C7 -0.0800 -0.2110 -0.2090 C.3 1 UNK 0.0216 10 C8 0.6350 -0.4500 1.0960 C.2 1 UNK 0.2193 11 O 1.8480 -0.4620 1.1300 O.2 1 UNK -0.2753 12 N -0.0720 -0.6500 2.2250 N.am 1 UNK -0.2720 13 C9 -1.5320 -0.7580 2.1660 C.3 1 UNK 0.0084 14 H 1.9895 -3.0171 5.4671 H 1 UNK 0.0647 15 H1 2.3775 -1.0409 6.7964 H 1 UNK 0.0618 16 H2 1.6381 1.1156 6.0056 H 1 UNK 0.0618 17 H3 0.5012 1.3019 3.8849 H 1 UNK 0.0637 18 H4 -1.1778 1.3714 -1.1413 H 1 UNK 0.0234 19 H5 0.1172 1.9170 -0.1028 H 1 UNK 0.0234 20 H6 -1.3619 1.3019 0.5949 H 1 UNK 0.0234 21 H7 0.6120 -0.3120 -1.0188 H 1 UNK 0.0356 22 H8 -0.8669 -0.9273 -0.3215 H 1 UNK 0.0356 23 H9 -1.8567 -0.6533 1.1518 H 1 UNK 0.0433 24 H10 -1.9712 0.0141 2.7626 H 1 UNK 0.0433 25 H11 -1.8344 -1.7136 2.5405 H 1 UNK 0.0433 @BOND 1 8 9 1 2 9 10 1 3 10 11 2 4 10 12 am 5 13 12 1 6 12 1 1 7 7 2 1 8 1 2 ar 9 1 6 ar 10 2 3 ar 11 6 5 ar 12 3 4 ar 13 5 4 ar 14 3 14 1 15 4 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 13 23 1 24 13 24 1 25 13 25 1 @MOLECULE FDBF06304 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5880 -0.7560 3.4560 C.ar 1 UNK 0.0714 2 C1 1.0100 -1.9980 3.9160 C.ar 1 UNK 0.1447 3 C2 1.6670 -2.0970 5.1290 C.ar 1 UNK -0.0246 4 C3 1.8920 -0.9640 5.8890 C.ar 1 UNK -0.0589 5 C4 1.4680 0.2720 5.4360 C.ar 1 UNK -0.0598 6 C5 0.8170 0.3790 4.2220 C.ar 1 UNK -0.0375 7 F 0.7900 -3.1050 3.1740 F 1 UNK -0.2035 8 O 0.8450 -0.3450 -1.2900 O.3 1 UNK -0.3828 9 C6 -0.6700 1.2010 -0.2150 C.3 1 UNK -0.0303 10 C7 -0.0800 -0.2110 -0.2090 C.3 1 UNK 0.1286 11 C8 0.6350 -0.4500 1.0960 C.2 1 UNK 0.2479 12 O1 1.8480 -0.4620 1.1300 O.2 1 UNK -0.2724 13 N -0.0720 -0.6500 2.2250 N.am 1 UNK -0.2699 14 C9 -1.5320 -0.7580 2.1660 C.3 1 UNK 0.0084 15 H 1.9895 -3.0171 5.4671 H 1 UNK 0.0647 16 H1 2.3775 -1.0409 6.7964 H 1 UNK 0.0618 17 H2 1.6381 1.1156 6.0056 H 1 UNK 0.0618 18 H3 0.5012 1.3019 3.8849 H 1 UNK 0.0637 19 H4 0.3851 -0.1912 -2.1301 H 1 UNK 0.2104 20 H5 -1.1778 1.3714 -1.1413 H 1 UNK 0.0259 21 H6 0.1172 1.9170 -0.1028 H 1 UNK 0.0259 22 H7 -1.3619 1.3019 0.5949 H 1 UNK 0.0259 23 H8 -0.8667 -0.9274 -0.3218 H 1 UNK 0.0687 24 H9 -1.8567 -0.6533 1.1518 H 1 UNK 0.0433 25 H10 -1.9712 0.0141 2.7626 H 1 UNK 0.0433 26 H11 -1.8344 -1.7136 2.5405 H 1 UNK 0.0433 @BOND 1 8 10 1 2 9 10 1 3 10 11 1 4 11 12 2 5 11 13 am 6 14 13 1 7 13 1 1 8 7 2 1 9 1 2 ar 10 1 6 ar 11 2 3 ar 12 6 5 ar 13 3 4 ar 14 5 4 ar 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 23 10 23 1 24 14 24 1 25 14 25 1 26 14 26 1 @MOLECULE FDBF06305 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3310 -0.6780 -2.5040 C.ar 1 UNK 0.1216 2 C1 -1.0360 -0.8650 -2.6510 C.ar 1 UNK -0.0199 3 C2 -1.5590 -1.1970 -3.8850 C.ar 1 UNK -0.0583 4 C3 -0.7160 -1.3550 -4.9760 C.ar 1 UNK -0.0615 5 C4 0.6510 -1.1730 -4.8280 C.ar 1 UNK -0.0583 6 C5 1.1730 -0.8350 -3.5950 C.ar 1 UNK -0.0199 7 O 0.8450 -0.3450 -1.2900 O.3 1 UNK -0.4799 8 C6 -0.6700 1.2010 -0.2150 C.3 1 UNK -0.0191 9 C7 -0.0800 -0.2110 -0.2090 C.3 1 UNK 0.1726 10 C8 0.6350 -0.4500 1.0960 C.2 1 UNK 0.2533 11 O1 1.8480 -0.4620 1.1300 O.2 1 UNK -0.2718 12 N -0.0720 -0.6500 2.2250 N.am 1 UNK -0.3153 13 C9 -1.5320 -0.7580 2.1660 C.3 1 UNK 0.0002 14 H -1.6620 -0.7559 -1.8378 H 1 UNK 0.0654 15 H1 -2.5767 -1.3276 -3.9960 H 1 UNK 0.0619 16 H2 -1.1062 -1.6079 -5.8973 H 1 UNK 0.0618 17 H3 1.2780 -1.2902 -5.6393 H 1 UNK 0.0619 18 H4 2.1901 -0.6991 -3.4852 H 1 UNK 0.0654 19 H5 -1.1778 1.3714 -1.1413 H 1 UNK 0.0270 20 H6 0.1172 1.9170 -0.1028 H 1 UNK 0.0270 21 H7 -1.3619 1.3019 0.5949 H 1 UNK 0.0270 22 H8 -0.8667 -0.9274 -0.3218 H 1 UNK 0.0828 23 H9 0.3924 -0.7236 3.0900 H 1 UNK 0.1485 24 H10 -1.8566 -0.6543 1.1517 H 1 UNK 0.0426 25 H11 -1.9712 0.0147 2.7618 H 1 UNK 0.0426 26 H12 -1.8344 -1.7133 2.5414 H 1 UNK 0.0426 @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 1 7 1 8 7 9 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 am 13 13 12 1 14 2 14 1 15 3 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 12 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBF06306 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3310 -0.6780 -2.5040 C.ar 1 UNK 0.1218 2 C1 -1.0360 -0.8650 -2.6510 C.ar 1 UNK -0.0165 3 C2 -1.5590 -1.1970 -3.8850 C.ar 1 UNK -0.0167 4 C3 -0.7160 -1.3550 -4.9760 C.ar 1 UNK 0.1171 5 C4 0.6510 -1.1730 -4.8280 C.ar 1 UNK -0.0167 6 C5 1.1730 -0.8350 -3.5950 C.ar 1 UNK -0.0165 7 O -1.2300 -1.6870 -6.1900 O.3 1 UNK -0.5068 8 O1 0.8450 -0.3450 -1.2900 O.3 1 UNK -0.4799 9 C6 -0.6700 1.2010 -0.2150 C.3 1 UNK -0.0191 10 C7 -0.0800 -0.2110 -0.2090 C.3 1 UNK 0.1726 11 C8 0.6350 -0.4500 1.0960 C.2 1 UNK 0.2533 12 O2 1.8480 -0.4620 1.1300 O.2 1 UNK -0.2718 13 N -0.0720 -0.6500 2.2250 N.am 1 UNK -0.3153 14 C9 -1.5320 -0.7580 2.1660 C.3 1 UNK 0.0002 15 H -1.6620 -0.7559 -1.8378 H 1 UNK 0.0655 16 H1 -2.5767 -1.3276 -3.9960 H 1 UNK 0.0655 17 H2 1.2780 -1.2902 -5.6393 H 1 UNK 0.0655 18 H3 2.1901 -0.6991 -3.4852 H 1 UNK 0.0655 19 H4 -0.6607 -1.7936 -6.9265 H 1 UNK 0.2921 20 H5 -1.1778 1.3714 -1.1413 H 1 UNK 0.0270 21 H6 0.1172 1.9170 -0.1028 H 1 UNK 0.0270 22 H7 -1.3619 1.3019 0.5949 H 1 UNK 0.0270 23 H8 -0.8667 -0.9274 -0.3218 H 1 UNK 0.0828 24 H9 0.3924 -0.7236 3.0900 H 1 UNK 0.1485 25 H10 -1.8566 -0.6543 1.1517 H 1 UNK 0.0426 26 H11 -1.9712 0.0147 2.7618 H 1 UNK 0.0426 27 H12 -1.8344 -1.7133 2.5414 H 1 UNK 0.0426 @BOND 1 7 4 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 1 8 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 am 14 14 13 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 9 21 1 22 9 22 1 23 10 23 1 24 13 24 1 25 14 25 1 26 14 26 1 27 14 27 1 @MOLECULE FDBF06311 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3340 -0.0280 -1.2970 C.3 1 UNK -0.0244 2 C1 0.0090 -1.4960 -1.0370 C.3 1 UNK 0.1349 3 O 0.5280 -1.6440 0.2900 O.2 1 UNK -0.4731 4 C2 1.1700 -2.8020 0.5670 C.2 1 UNK 0.2134 5 N 1.5880 -3.5990 -0.3610 N.2 1 UNK -0.0544 6 O1 1.4000 -3.3270 -1.7350 O.2 1 UNK -0.3877 7 C3 1.0910 -1.9590 -2.0230 C.3 1 UNK 0.1543 8 H -1.0881 0.2896 -0.6076 H 1 UNK 0.0266 9 H1 -0.6966 0.0817 -2.2977 H 1 UNK 0.0266 10 H2 0.5428 0.5715 -1.1676 H 1 UNK 0.0266 11 H3 -0.8791 -2.0805 -1.1573 H 1 UNK 0.0766 12 H4 1.3317 -3.0581 1.5535 H 1 UNK 0.1283 13 H5 1.9681 -1.3571 -1.9077 H 1 UNK 0.0761 14 H6 0.7409 -1.8622 -3.0295 H 1 UNK 0.0761 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 2 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 4 12 1 13 7 13 1 14 7 14 1 @MOLECULE FDBF06313 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2780 -0.5340 0.0170 C.2 1 UNK 0.0794 2 C1 -1.8870 -0.9040 -1.1680 C.2 1 UNK 0.1792 3 C2 -3.1930 -1.4130 -1.1320 C.2 1 UNK 0.4490 4 N -3.8320 -1.5230 0.0500 N.am 1 UNK -0.0438 5 N1 -3.2010 -1.1380 1.2380 N.2 1 UNK 0.0205 6 C3 -1.9850 -0.6660 1.2310 C.2 1 UNK 0.1051 7 O -3.7510 -1.7500 -2.1650 O.2 1 UNK -0.2108 8 Cl -1.0440 -0.7520 -2.6780 Cl 1 UNK -0.0709 9 C4 0.0520 1.3270 0.5680 C.3 1 UNK 0.0004 10 N2 0.0130 -0.0320 0.0120 N.pl3 1 UNK -0.3335 11 C5 0.9270 -0.9240 0.7380 C.3 1 UNK 0.0004 12 H -4.7502 -1.8771 0.0775 H 1 UNK 0.4803 13 H1 -1.5375 -0.3876 2.1183 H 1 UNK 0.0880 14 H2 -0.6211 1.9550 0.0225 H 1 UNK 0.0428 15 H3 1.0457 1.7161 0.4895 H 1 UNK 0.0428 16 H4 -0.2402 1.2999 1.5970 H 1 UNK 0.0428 17 H5 0.8794 -1.9053 0.3140 H 1 UNK 0.0428 18 H6 0.6407 -0.9663 1.7681 H 1 UNK 0.0428 19 H7 1.9266 -0.5501 0.6607 H 1 UNK 0.0428 @BOND 1 8 2 1 2 7 3 2 3 2 3 1 4 2 1 2 5 3 4 am 6 10 1 1 7 10 9 1 8 10 11 1 9 1 6 1 10 4 5 1 11 6 5 2 12 4 12 1 13 6 13 1 14 9 14 1 15 9 15 1 16 9 16 1 17 11 17 1 18 11 18 1 19 11 19 1 @MOLECULE FDBF06314 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2780 -0.5340 0.0170 C.2 1 UNK -0.0096 2 C1 -1.8870 -0.9040 -1.1680 C.2 1 UNK 0.1592 3 C2 -3.1930 -1.4130 -1.1320 C.2 1 UNK 0.4566 4 N -3.8320 -1.5230 0.0500 N.am 1 UNK 0.0192 5 N1 -3.2010 -1.1380 1.2380 N.2 1 UNK -0.0034 6 C3 -1.9850 -0.6660 1.2310 C.2 1 UNK 0.0959 7 O -3.7510 -1.7500 -2.1650 O.2 1 UNK -0.2101 8 Cl -1.0440 -0.7520 -2.6780 Cl 1 UNK -0.0728 9 C4 -5.1370 -2.0260 0.0890 C.ar 1 UNK 0.2367 10 C5 -6.1210 -1.3520 0.8010 C.ar 1 UNK 0.0119 11 C6 -7.4100 -1.8490 0.8330 C.ar 1 UNK -0.0555 12 C7 -7.7180 -3.0200 0.1670 C.ar 1 UNK -0.0613 13 C8 -6.7390 -3.6960 -0.5390 C.ar 1 UNK -0.0555 14 C9 -5.4500 -3.2020 -0.5800 C.ar 1 UNK 0.0119 15 H -0.3145 -0.1644 0.0136 H 1 UNK 0.0652 16 H1 -1.5375 -0.3876 2.1183 H 1 UNK 0.0890 17 H2 -5.8898 -0.4817 1.3051 H 1 UNK 0.0684 18 H3 -8.1437 -1.3449 1.3551 H 1 UNK 0.0620 19 H4 -8.6805 -3.3911 0.1964 H 1 UNK 0.0618 20 H5 -6.9721 -4.5702 -1.0355 H 1 UNK 0.0620 21 H6 -4.7201 -3.7063 -1.1073 H 1 UNK 0.0684 @BOND 1 8 2 1 2 7 3 2 3 2 3 1 4 2 1 2 5 3 4 am 6 14 13 ar 7 14 9 ar 8 13 12 ar 9 1 6 1 10 4 9 1 11 4 5 1 12 9 10 ar 13 12 11 ar 14 10 11 ar 15 6 5 2 16 1 15 1 17 6 16 1 18 10 17 1 19 11 18 1 20 12 19 1 21 13 20 1 22 14 21 1 @MOLECULE FDBF06315 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2780 -0.5340 0.0170 C.2 1 UNK 0.0819 2 C1 -1.8870 -0.9040 -1.1680 C.2 1 UNK 0.1801 3 C2 -3.1930 -1.4130 -1.1320 C.2 1 UNK 0.4584 4 N -3.8320 -1.5230 0.0500 N.am 1 UNK 0.0193 5 N1 -3.2010 -1.1380 1.2380 N.2 1 UNK -0.0015 6 C3 -1.9850 -0.6660 1.2310 C.2 1 UNK 0.1168 7 O -3.7510 -1.7500 -2.1650 O.2 1 UNK -0.2100 8 Cl -1.0440 -0.7520 -2.6780 Cl 1 UNK -0.0709 9 C4 0.0520 1.3270 0.5680 C.3 1 UNK 0.0004 10 N2 0.0130 -0.0320 0.0120 N.pl3 1 UNK -0.3333 11 C5 0.9270 -0.9240 0.7380 C.3 1 UNK 0.0004 12 C6 -5.1370 -2.0260 0.0890 C.ar 1 UNK 0.2367 13 C7 -6.1210 -1.3520 0.8010 C.ar 1 UNK 0.0119 14 C8 -7.4100 -1.8490 0.8330 C.ar 1 UNK -0.0555 15 C9 -7.7180 -3.0200 0.1670 C.ar 1 UNK -0.0613 16 C10 -6.7390 -3.6960 -0.5390 C.ar 1 UNK -0.0555 17 C11 -5.4500 -3.2020 -0.5800 C.ar 1 UNK 0.0119 18 H -1.5375 -0.3876 2.1183 H 1 UNK 0.0909 19 H1 -0.6211 1.9550 0.0225 H 1 UNK 0.0428 20 H2 1.0457 1.7161 0.4895 H 1 UNK 0.0428 21 H3 -0.2402 1.2999 1.5970 H 1 UNK 0.0428 22 H4 0.8794 -1.9053 0.3140 H 1 UNK 0.0428 23 H5 0.6407 -0.9663 1.7681 H 1 UNK 0.0428 24 H6 1.9266 -0.5501 0.6607 H 1 UNK 0.0428 25 H7 -5.8898 -0.4817 1.3051 H 1 UNK 0.0684 26 H8 -8.1437 -1.3449 1.3551 H 1 UNK 0.0620 27 H9 -8.6805 -3.3911 0.1964 H 1 UNK 0.0618 28 H10 -6.9721 -4.5702 -1.0355 H 1 UNK 0.0620 29 H11 -4.7201 -3.7063 -1.1073 H 1 UNK 0.0684 @BOND 1 8 2 1 2 7 3 2 3 2 3 1 4 2 1 2 5 3 4 am 6 17 16 ar 7 17 12 ar 8 16 15 ar 9 10 1 1 10 10 9 1 11 10 11 1 12 1 6 1 13 4 12 1 14 4 5 1 15 12 13 ar 16 15 14 ar 17 13 14 ar 18 6 5 2 19 6 18 1 20 9 19 1 21 9 20 1 22 9 21 1 23 11 22 1 24 11 23 1 25 11 24 1 26 13 25 1 27 14 26 1 28 15 27 1 29 16 28 1 30 17 29 1 @MOLECULE FDBF06316 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2780 -0.5340 0.0170 C.2 1 UNK -0.0120 2 C1 -1.8870 -0.9040 -1.1680 C.2 1 UNK 0.1583 3 C2 -3.1930 -1.4130 -1.1320 C.2 1 UNK 0.4472 4 N -3.8320 -1.5230 0.0500 N.am 1 UNK -0.0439 5 N1 -3.2010 -1.1380 1.2380 N.2 1 UNK 0.0187 6 C3 -1.9850 -0.6660 1.2310 C.2 1 UNK 0.0841 7 O -3.7510 -1.7500 -2.1650 O.2 1 UNK -0.2108 8 Cl -1.0440 -0.7520 -2.6780 Cl 1 UNK -0.0728 9 H -0.3145 -0.1644 0.0136 H 1 UNK 0.0650 10 H1 -4.7502 -1.8771 0.0775 H 1 UNK 0.4803 11 H2 -1.5375 -0.3876 2.1183 H 1 UNK 0.0861 @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 8 1 5 3 4 am 6 3 7 2 7 4 5 1 8 5 6 2 9 1 9 1 10 4 10 1 11 6 11 1 @MOLECULE FDBF06317 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.5520 -2.0120 0.8980 N.pl3 1 UNK -0.3265 2 C -0.2060 -2.6650 -0.1720 C.3 1 UNK -0.0006 3 C1 1.2330 -2.7760 1.8300 C.ar 1 UNK 0.1590 4 S 1.1720 -4.5300 1.9260 S.2 1 UNK -0.0524 5 C2 2.2710 -4.5060 3.3030 C.ar 1 UNK 0.0408 6 C3 2.5930 -3.1760 3.5880 C.ar 1 UNK 0.0803 7 N1 1.9960 -2.3020 2.7530 N.ar 1 UNK -0.2250 8 C4 3.4640 -2.9130 4.6660 C.ar 1 UNK -0.0351 9 C5 3.9790 -3.9430 5.4110 C.ar 1 UNK -0.0597 10 C6 3.6520 -5.2590 5.1170 C.ar 1 UNK -0.0606 11 C7 2.8030 -5.5400 4.0700 C.ar 1 UNK -0.0458 12 H 0.5771 -1.0294 0.9543 H 1 UNK 0.1476 13 H1 -0.1190 -3.7269 -0.0738 H 1 UNK 0.0426 14 H2 0.1833 -2.3615 -1.1213 H 1 UNK 0.0426 15 H3 -1.2360 -2.3836 -0.1024 H 1 UNK 0.0426 16 H4 3.7155 -1.9388 4.8957 H 1 UNK 0.0639 17 H5 4.6153 -3.7374 6.1971 H 1 UNK 0.0618 18 H6 4.0451 -6.0272 5.6830 H 1 UNK 0.0618 19 H7 2.5602 -6.5193 3.8529 H 1 UNK 0.0629 @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 5 11 ar 9 6 8 ar 10 11 10 ar 11 8 9 ar 12 10 9 ar 13 1 12 1 14 2 13 1 15 2 14 1 16 2 15 1 17 8 16 1 18 9 17 1 19 10 18 1 20 11 19 1 @MOLECULE FDBF06318 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5620 -4.0570 -1.4850 C.2 1 UNK -0.0354 2 C1 -0.7940 -4.6990 -0.3670 C.2 1 UNK -0.0947 3 C2 -0.2610 -4.8250 -2.7460 C.3 1 UNK -0.0391 4 C3 -0.5970 -2.5500 -1.5100 C.3 1 UNK -0.0126 5 N 0.7640 -2.0260 -1.3360 N.4 1 UNK 0.2278 6 C4 0.7510 -0.7680 -0.5770 C.3 1 UNK -0.0446 7 H -0.7701 -5.7306 -0.3498 H 1 UNK 0.0536 8 H1 -1.0007 -4.1732 0.4966 H 1 UNK 0.0536 9 H2 -0.0998 -4.1392 -3.5514 H 1 UNK 0.0276 10 H3 -1.0872 -5.4630 -2.9808 H 1 UNK 0.0276 11 H4 0.6177 -5.4181 -2.6012 H 1 UNK 0.0276 12 H5 -1.2203 -2.1944 -0.7163 H 1 UNK 0.0863 13 H6 -0.9900 -2.2178 -2.4481 H 1 UNK 0.0863 14 H7 1.1764 -1.8577 -2.2536 H 1 UNK 0.2014 15 H8 1.3126 -2.7123 -0.8180 H 1 UNK 0.2014 16 H9 0.1784 -0.0368 -1.1083 H 1 UNK 0.0777 17 H10 1.7537 -0.4153 -0.4539 H 1 UNK 0.0777 18 H11 0.3115 -0.9358 0.3840 H 1 UNK 0.0777 @BOND 1 3 1 1 2 4 1 1 3 4 5 1 4 1 2 2 5 5 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 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF06319 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1180 -0.8920 -4.0700 C.3 1 UNK -0.0397 2 O -7.6350 -0.3030 -5.0400 O.3 1 UNK -0.4951 3 C1 -8.0770 0.9680 -5.5210 C.3 1 UNK 0.0788 4 C2 -3.5940 -0.7340 -4.3290 C.ar 1 UNK -0.0502 5 C3 -4.0890 0.4720 -4.7900 C.ar 1 UNK -0.0554 6 C4 -5.4410 0.6170 -5.0340 C.ar 1 UNK -0.0197 7 C5 -6.3040 -0.4450 -4.8060 C.ar 1 UNK 0.1201 8 C6 -5.8060 -1.6530 -4.3380 C.ar 1 UNK -0.0197 9 C7 -4.4520 -1.7940 -4.1010 C.ar 1 UNK -0.0554 10 H -1.6154 0.0240 -4.3005 H 1 UNK 0.0278 11 H1 -1.7299 -1.6765 -4.6855 H 1 UNK 0.0278 12 H2 -1.9607 -1.1357 -3.0401 H 1 UNK 0.0278 13 H3 -9.1373 0.9465 -5.6631 H 1 UNK 0.0660 14 H4 -7.5966 1.1835 -6.4525 H 1 UNK 0.0660 15 H5 -7.8280 1.7256 -4.8076 H 1 UNK 0.0660 16 H6 -3.4480 1.2644 -4.9519 H 1 UNK 0.0621 17 H7 -5.8088 1.5148 -5.3857 H 1 UNK 0.0654 18 H8 -6.4458 -2.4445 -4.1673 H 1 UNK 0.0654 19 H9 -4.0806 -2.6919 -3.7533 H 1 UNK 0.0621 @BOND 1 3 2 1 2 2 7 1 3 6 7 ar 4 6 5 ar 5 7 8 ar 6 5 4 ar 7 8 9 ar 8 4 9 ar 9 4 1 1 10 1 10 1 11 1 11 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 8 18 1 19 9 19 1 @MOLECULE FDBF06320 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0240 -0.2090 2.5080 C.3 1 UNK 0.0243 2 C1 0.0390 -1.0250 3.7870 C.3 1 UNK -0.0052 3 C2 -0.3660 0.0150 4.8560 C.3 1 UNK 0.1121 4 O 0.0210 1.2540 4.2270 O.3 1 UNK -0.2911 5 N 0.0080 1.0460 2.8290 N.4 1 UNK -0.2005 6 C3 -1.8750 -0.0230 5.1070 C.3 1 UNK -0.0317 7 C4 0.4080 -0.2020 6.1580 C.3 1 UNK 0.0749 8 O1 0.0240 0.7900 7.1120 O.3 1 UNK -0.3921 9 H 0.8989 -0.4241 1.9307 H 1 UNK 0.0448 10 H1 -0.8391 -0.4524 1.9243 H 1 UNK 0.0448 11 H2 1.0144 -1.4194 3.9820 H 1 UNK 0.0307 12 H3 -0.6079 -1.8767 3.7557 H 1 UNK 0.0307 13 H4 -0.8361 1.4701 2.4443 H 1 UNK 0.1538 14 H5 -2.3941 0.1308 4.1841 H 1 UNK 0.0259 15 H6 -2.1411 0.7488 5.7987 H 1 UNK 0.0259 16 H7 -2.1450 -0.9751 5.5138 H 1 UNK 0.0259 17 H8 1.4578 -0.1245 5.9659 H 1 UNK 0.0586 18 H9 0.1870 -1.1743 6.5462 H 1 UNK 0.0586 19 H10 0.2243 1.6715 6.7603 H 1 UNK 0.2095 @BOND 1 1 5 1 2 1 2 1 3 5 4 1 4 2 3 1 5 4 3 1 6 3 6 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 5 13 1 14 6 14 1 15 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 @MOLECULE FDBF06321 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6920 0.6760 8.3700 C.3 1 UNK 0.0747 2 C1 0.2130 1.7660 9.2940 C.ar 1 UNK 0.0480 3 C2 -0.8780 1.5460 10.1170 C.ar 1 UNK 0.1315 4 C3 -1.3140 2.5460 10.9700 C.ar 1 UNK -0.0259 5 C4 -0.6670 3.7670 10.9910 C.ar 1 UNK -0.0563 6 C5 0.4190 3.9900 10.1660 C.ar 1 UNK -0.0259 7 C6 0.8610 2.9890 9.3170 C.ar 1 UNK 0.1315 8 F 1.9230 3.2060 8.5110 F 1 UNK -0.2050 9 F1 -1.5110 0.3530 10.0960 F 1 UNK -0.2050 10 O 0.0240 0.7900 7.1120 O.3 1 UNK -0.3902 11 H 1.7476 0.7712 8.2232 H 1 UNK 0.0609 12 H1 0.4767 -0.2786 8.8028 H 1 UNK 0.0609 13 H2 -2.1220 2.3795 11.5900 H 1 UNK 0.0646 14 H3 -0.9953 4.5133 11.6237 H 1 UNK 0.0619 15 H4 0.9007 4.9025 10.1825 H 1 UNK 0.0646 16 H5 0.2191 1.6553 6.7195 H 1 UNK 0.2098 @BOND 1 10 1 1 2 1 2 1 3 8 7 1 4 2 7 ar 5 2 3 ar 6 7 6 ar 7 9 3 1 8 3 4 ar 9 6 5 ar 10 4 5 ar 11 1 11 1 12 1 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 10 16 1 @MOLECULE FDBF06322 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6920 0.6760 8.3700 C.3 1 UNK 0.0366 2 C1 0.0240 -0.2090 2.5080 C.3 1 UNK 0.0243 3 C2 0.0390 -1.0250 3.7870 C.3 1 UNK -0.0051 4 C3 -0.3660 0.0150 4.8560 C.3 1 UNK 0.1123 5 O 0.0210 1.2540 4.2270 O.3 1 UNK -0.2911 6 N 0.0080 1.0460 2.8290 N.4 1 UNK -0.2005 7 C4 -1.8750 -0.0230 5.1070 C.3 1 UNK -0.0317 8 C5 0.4080 -0.2020 6.1580 C.3 1 UNK 0.0780 9 O1 0.0240 0.7900 7.1120 O.3 1 UNK -0.3801 10 H 0.3520 1.4501 9.0258 H 1 UNK 0.0524 11 H1 1.7476 0.7711 8.2232 H 1 UNK 0.0524 12 H2 0.4766 -0.2785 8.8030 H 1 UNK 0.0524 13 H3 0.8989 -0.4241 1.9307 H 1 UNK 0.0448 14 H4 -0.8391 -0.4524 1.9243 H 1 UNK 0.0448 15 H5 1.0144 -1.4194 3.9820 H 1 UNK 0.0307 16 H6 -0.6079 -1.8767 3.7557 H 1 UNK 0.0307 17 H7 -0.8361 1.4701 2.4443 H 1 UNK 0.1538 18 H8 -2.3941 0.1308 4.1841 H 1 UNK 0.0259 19 H9 -2.1411 0.7488 5.7987 H 1 UNK 0.0259 20 H10 -2.1450 -0.9751 5.5138 H 1 UNK 0.0259 21 H11 1.4578 -0.1245 5.9659 H 1 UNK 0.0589 22 H12 0.1870 -1.1743 6.5462 H 1 UNK 0.0589 @BOND 1 2 6 1 2 2 3 1 3 6 5 1 4 3 4 1 5 5 4 1 6 4 7 1 7 4 8 1 8 8 9 1 9 9 1 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 6 17 1 18 7 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF06323 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6920 0.6760 8.3700 C.3 1 UNK 0.0777 2 C1 0.2130 1.7660 9.2940 C.ar 1 UNK 0.0483 3 C2 -0.8780 1.5460 10.1170 C.ar 1 UNK 0.1315 4 C3 -1.3140 2.5460 10.9700 C.ar 1 UNK -0.0259 5 C4 -0.6670 3.7670 10.9910 C.ar 1 UNK -0.0563 6 C5 0.4190 3.9900 10.1660 C.ar 1 UNK -0.0259 7 C6 0.8610 2.9890 9.3170 C.ar 1 UNK 0.1315 8 F 1.9230 3.2060 8.5110 F 1 UNK -0.2050 9 F1 -1.5110 0.3530 10.0960 F 1 UNK -0.2050 10 C7 0.4080 -0.2020 6.1580 C.3 1 UNK 0.0369 11 O 0.0240 0.7900 7.1120 O.3 1 UNK -0.3782 12 H 1.7476 0.7712 8.2232 H 1 UNK 0.0611 13 H1 0.4767 -0.2786 8.8028 H 1 UNK 0.0611 14 H2 -2.1220 2.3795 11.5900 H 1 UNK 0.0646 15 H3 -0.9953 4.5133 11.6237 H 1 UNK 0.0619 16 H4 0.9007 4.9025 10.1825 H 1 UNK 0.0646 17 H5 -0.1331 -0.0496 5.2476 H 1 UNK 0.0524 18 H6 0.1869 -1.1744 6.5459 H 1 UNK 0.0524 19 H7 1.4578 -0.1248 5.9661 H 1 UNK 0.0524 @BOND 1 10 11 1 2 11 1 1 3 1 2 1 4 8 7 1 5 2 7 ar 6 2 3 ar 7 7 6 ar 8 9 3 1 9 3 4 ar 10 6 5 ar 11 4 5 ar 12 1 12 1 13 1 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 @MOLECULE FDBF06324 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0240 -0.2090 2.5080 C.3 1 UNK 0.0239 2 C1 0.0390 -1.0250 3.7870 C.3 1 UNK -0.0102 3 C2 -0.3660 0.0150 4.8560 C.3 1 UNK 0.0785 4 O 0.0210 1.2540 4.2270 O.3 1 UNK -0.2967 5 N 0.0080 1.0460 2.8290 N.4 1 UNK -0.2009 6 C3 -1.8750 -0.0230 5.1070 C.3 1 UNK -0.0367 7 H -0.8483 -0.4478 1.9361 H 1 UNK 0.0448 8 H1 0.8898 -0.4289 1.9189 H 1 UNK 0.0448 9 H2 1.0144 -1.4194 3.9820 H 1 UNK 0.0304 10 H3 -0.6079 -1.8767 3.7557 H 1 UNK 0.0304 11 H4 0.0863 -0.1450 5.8124 H 1 UNK 0.0614 12 H5 -0.8361 1.4701 2.4443 H 1 UNK 0.1538 13 H6 -2.3941 0.1316 4.1842 H 1 UNK 0.0255 14 H7 -2.1409 0.7483 5.7993 H 1 UNK 0.0255 15 H8 -2.1452 -0.9754 5.5130 H 1 UNK 0.0255 @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 1 7 1 8 1 8 1 9 2 9 1 10 2 10 1 11 3 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 6 15 1 @MOLECULE FDBF06326 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2420 -2.6320 -1.2860 C.3 1 UNK -0.0397 2 C1 -2.1410 -2.0010 -0.4720 C.ar 1 UNK -0.0498 3 C2 -1.5810 -2.6920 0.5810 C.ar 1 UNK -0.0486 4 C3 -0.5570 -2.1080 1.3310 C.ar 1 UNK 0.0144 5 C4 -0.1160 -0.8220 1.0140 C.ar 1 UNK -0.0515 6 C5 -0.6890 -0.1390 -0.0390 C.ar 1 UNK -0.0609 7 C6 -1.6990 -0.7260 -0.7800 C.ar 1 UNK -0.0588 8 C7 0.0520 -2.8460 2.4570 C.2 1 UNK 0.1502 9 O 0.6160 -2.2390 3.3460 O.2 1 UNK -0.2957 10 H -3.5509 -1.9542 -2.0542 H 1 UNK 0.0278 11 H1 -4.0736 -2.8534 -0.6501 H 1 UNK 0.0278 12 H2 -2.8829 -3.5362 -1.7314 H 1 UNK 0.0278 13 H3 -1.9175 -3.6391 0.8150 H 1 UNK 0.0627 14 H4 0.6372 -0.3830 1.5662 H 1 UNK 0.0624 15 H5 -0.3635 0.8116 -0.2743 H 1 UNK 0.0618 16 H6 -2.1250 -0.2108 -1.5662 H 1 UNK 0.0620 17 H7 -0.0016 -3.8761 2.4885 H 1 UNK 0.1081 @BOND 1 1 2 1 2 7 2 ar 3 7 6 ar 4 2 3 ar 5 6 5 ar 6 3 4 ar 7 5 4 ar 8 4 8 1 9 8 9 2 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 @MOLECULE FDBF06327 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0240 -4.3180 2.5010 C.ar 1 UNK -0.0613 2 C1 0.1040 -4.9910 3.7200 C.ar 1 UNK -0.0554 3 C2 0.0260 -6.3650 3.7580 C.ar 1 UNK -0.0088 4 C3 -0.1670 -7.0840 2.5840 C.ar 1 UNK 0.1230 5 C4 -0.2890 -6.4200 1.3680 C.ar 1 UNK -0.0197 6 C5 -0.2190 -5.0460 1.3220 C.ar 1 UNK -0.0583 7 C6 0.1570 -7.0900 5.0720 C.3 1 UNK -0.0362 8 O -0.2380 -8.4390 2.6250 O.3 1 UNK -0.4948 9 C7 -0.4380 -9.1160 1.3820 C.3 1 UNK 0.0788 10 H 0.0252 -3.2876 2.4710 H 1 UNK 0.0618 11 H1 0.2568 -4.4582 4.5905 H 1 UNK 0.0621 12 H2 -0.4322 -6.9581 0.4991 H 1 UNK 0.0654 13 H3 -0.3102 -4.5537 0.4196 H 1 UNK 0.0619 14 H4 0.0715 -8.1439 4.9079 H 1 UNK 0.0279 15 H5 -0.6182 -6.7683 5.7357 H 1 UNK 0.0279 16 H6 1.1108 -6.8728 5.5057 H 1 UNK 0.0279 17 H7 -0.4752 -10.1716 1.5528 H 1 UNK 0.0660 18 H8 0.3708 -8.8903 0.7188 H 1 UNK 0.0660 19 H9 -1.3592 -8.7928 0.9440 H 1 UNK 0.0660 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 9 8 1 5 1 2 ar 6 4 8 1 7 4 3 ar 8 2 3 ar 9 3 7 1 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 18 9 18 1 19 9 19 1 @MOLECULE FDBF06328 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0240 -4.3180 2.5010 C.ar 1 UNK 0.0147 2 C1 0.1040 -4.9910 3.7200 C.ar 1 UNK -0.0452 3 C2 0.0260 -6.3650 3.7580 C.ar 1 UNK -0.0082 4 C3 -0.1670 -7.0840 2.5840 C.ar 1 UNK 0.1230 5 C4 -0.2890 -6.4200 1.3680 C.ar 1 UNK -0.0190 6 C5 -0.2190 -5.0460 1.3220 C.ar 1 UNK -0.0481 7 C6 0.1570 -7.0900 5.0720 C.3 1 UNK -0.0362 8 O -0.2380 -8.4390 2.6250 O.3 1 UNK -0.4948 9 C7 -0.4380 -9.1160 1.3820 C.3 1 UNK 0.0788 10 C8 0.0520 -2.8460 2.4570 C.2 1 UNK 0.1502 11 O1 0.6160 -2.2390 3.3460 O.2 1 UNK -0.2957 12 H 0.2568 -4.4582 4.5905 H 1 UNK 0.0628 13 H1 -0.4322 -6.9581 0.4991 H 1 UNK 0.0654 14 H2 -0.3102 -4.5537 0.4196 H 1 UNK 0.0626 15 H3 0.0715 -8.1439 4.9079 H 1 UNK 0.0279 16 H4 -0.6182 -6.7683 5.7357 H 1 UNK 0.0279 17 H5 1.1108 -6.8728 5.5057 H 1 UNK 0.0279 18 H6 -0.4752 -10.1716 1.5528 H 1 UNK 0.0660 19 H7 0.3708 -8.8903 0.7188 H 1 UNK 0.0660 20 H8 -1.3592 -8.7928 0.9440 H 1 UNK 0.0660 21 H9 -0.3741 -2.3309 1.6707 H 1 UNK 0.1081 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 9 8 1 5 10 1 1 6 10 11 2 7 1 2 ar 8 4 8 1 9 4 3 ar 10 2 3 ar 11 3 7 1 12 2 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 9 19 1 20 9 20 1 21 10 21 1 @MOLECULE FDBF06329 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9581 -0.7776 -0.2309 C.ar 1 UNK -0.0247 2 C1 -0.1342 -0.3457 0.8295 C.ar 1 UNK -0.0566 3 C2 1.2053 -0.7468 0.9213 C.ar 1 UNK -0.0614 4 C3 1.7527 -1.5909 -0.0401 C.ar 1 UNK -0.0617 5 C4 0.9633 -2.0306 -1.0948 C.ar 1 UNK -0.0614 6 C5 -0.3714 -1.6250 -1.1903 C.ar 1 UNK -0.0566 7 C6 -2.4355 -0.3185 -0.3207 C.3 1 UNK 0.0538 8 C7 -3.1487 -0.8846 -1.5697 C.3 1 UNK -0.0398 9 C8 -3.2054 -0.8181 0.9223 C.3 1 UNK -0.0398 10 N -2.4509 1.1540 -0.3822 N.am 1 UNK -0.3089 11 C9 -3.5880 1.9210 -0.4444 C.2 1 UNK 0.2006 12 O -4.7397 1.5255 -0.4405 O.2 1 UNK -0.2795 13 H -0.5286 0.3117 1.6023 H 1 UNK 0.0621 14 H1 1.8229 -0.4030 1.7477 H 1 UNK 0.0618 15 H2 2.7898 -1.9081 0.0311 H 1 UNK 0.0618 16 H3 1.3800 -2.6935 -1.8494 H 1 UNK 0.0618 17 H4 -0.9355 -1.9997 -2.0396 H 1 UNK 0.0621 18 H5 -3.0859 -1.9781 -1.6102 H 1 UNK 0.0253 19 H6 -2.7164 -0.4761 -2.4913 H 1 UNK 0.0253 20 H7 -4.2153 -0.6395 -1.5818 H 1 UNK 0.0253 21 H8 -3.1318 -1.9066 1.0246 H 1 UNK 0.0253 22 H9 -4.2722 -0.5735 0.8608 H 1 UNK 0.0253 23 H10 -2.8350 -0.3650 1.8486 H 1 UNK 0.0253 24 H11 -1.5630 1.6245 -0.4995 H 1 UNK 0.1493 25 H12 -3.3439 2.9964 -0.5058 H 1 UNK 0.1251 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 1 7 1 8 7 8 1 9 7 9 1 10 7 10 1 11 10 11 am 12 11 12 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 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 FDBF06330 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9780 -1.5160 -3.4350 C.ar 1 UNK 0.0374 2 C1 0.7380 -1.1960 -3.9730 C.ar 1 UNK -0.0402 3 C2 0.1030 -2.0850 -4.8170 C.ar 1 UNK -0.0600 4 C3 0.6960 -3.2980 -5.1190 C.ar 1 UNK -0.0616 5 C4 1.9280 -3.6220 -4.5800 C.ar 1 UNK -0.0600 6 C5 2.5700 -2.7340 -3.7400 C.ar 1 UNK -0.0402 7 N 2.6260 -0.6150 -2.5830 N.am 1 UNK -0.2586 8 C6 3.8580 0.0490 -3.0190 C.3 1 UNK 0.0098 9 C7 0.2130 0.9330 0.5000 C.3 1 UNK -0.0468 10 C8 0.4070 -0.5760 0.3370 C.3 1 UNK 0.0190 11 C9 1.3730 -1.0850 1.4090 C.3 1 UNK -0.0468 12 N1 0.9600 -0.8560 -0.9910 N.am 1 UNK -0.2967 13 C10 2.1080 -0.3520 -1.3370 C.2 1 UNK 0.3064 14 O 2.7910 0.4300 -0.4730 O.2 1 UNK -0.2523 15 H 0.2918 -0.2946 -3.7420 H 1 UNK 0.0636 16 H1 -0.8148 -1.8446 -5.2230 H 1 UNK 0.0618 17 H2 0.2182 -3.9624 -5.7477 H 1 UNK 0.0618 18 H3 2.3676 -4.5280 -4.8059 H 1 UNK 0.0618 19 H4 3.4897 -2.9757 -3.3390 H 1 UNK 0.0636 20 H5 4.1076 -0.2758 -4.0075 H 1 UNK 0.0433 21 H6 4.6543 -0.2015 -2.3496 H 1 UNK 0.0433 22 H7 3.7114 1.1089 -3.0182 H 1 UNK 0.0433 23 H8 -0.4625 1.2888 -0.2497 H 1 UNK 0.0247 24 H9 1.1560 1.4274 0.3940 H 1 UNK 0.0247 25 H10 -0.1902 1.1381 1.4697 H 1 UNK 0.0247 26 H11 -0.5359 -1.0705 0.4429 H 1 UNK 0.0493 27 H12 2.3160 -0.5905 1.3032 H 1 UNK 0.0247 28 H13 1.5088 -2.1402 1.2947 H 1 UNK 0.0247 29 H14 0.9697 -0.8802 2.3787 H 1 UNK 0.0247 30 H15 0.4625 -1.4256 -1.6213 H 1 UNK 0.1505 @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 1 7 1 8 8 7 1 9 7 13 am 10 13 12 am 11 13 14 2 12 12 10 1 13 10 9 1 14 10 11 1 15 2 15 1 16 3 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 11 27 1 28 11 28 1 29 11 29 1 30 12 30 1 @MOLECULE FDBF06331 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4610 0.0100 C.3 1 UNK 0.0382 2 N 0.0020 -0.0040 0.0020 N.2 1 UNK -0.2379 3 C1 0.5430 -0.6170 -0.9440 C.1 1 UNK 0.0355 4 S 1.2150 -1.3780 -2.1200 S.2 1 UNK 0.0203 5 H -0.5190 1.8061 0.8902 H 1 UNK 0.0480 6 H1 -0.5354 1.8154 -0.8570 H 1 UNK 0.0480 7 H2 0.9858 1.8315 0.0026 H 1 UNK 0.0480 @BOND 1 1 2 1 2 2 3 2 3 3 4 2 4 1 5 1 5 1 6 1 6 1 7 1 @MOLECULE FDBF06332 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8660 2.3270 0.1780 C.3 1 UNK -0.0556 2 C1 0.4980 0.8430 0.1290 C.3 1 UNK -0.0031 3 C2 1.1980 0.1160 1.2490 C.ar 1 UNK 0.0003 4 C3 2.3320 -0.6430 1.0110 C.ar 1 UNK 0.1280 5 O 2.8530 -0.7670 -0.2370 O.3 1 UNK -0.4887 6 C4 2.4600 0.1900 -1.2210 C.3 1 UNK 0.0982 7 C5 0.9290 0.2570 -1.2180 C.3 1 UNK -0.0068 8 C6 2.9580 -1.2980 2.0650 C.ar 1 UNK 0.0218 9 C7 2.4500 -1.1930 3.3490 C.ar 1 UNK 0.1203 10 C8 1.3120 -0.4320 3.5820 C.ar 1 UNK -0.0197 11 C9 0.6920 0.2180 2.5340 C.ar 1 UNK -0.0511 12 C10 -1.0150 0.6880 0.2890 C.3 1 UNK -0.0556 13 C11 2.9570 -0.2500 -2.6000 C.3 1 UNK -0.0278 14 O1 3.0630 -1.8330 4.3790 O.3 1 UNK -0.5066 15 H 0.3697 2.8440 -0.6165 H 1 UNK 0.0238 16 H1 1.9247 2.4358 0.0677 H 1 UNK 0.0238 17 H2 0.5610 2.7393 1.1171 H 1 UNK 0.0238 18 H3 2.8789 1.1496 -1.0006 H 1 UNK 0.0730 19 H4 0.5199 -0.7245 -1.3374 H 1 UNK 0.0309 20 H5 0.5763 0.8654 -2.0244 H 1 UNK 0.0309 21 H6 3.8032 -1.8638 1.8904 H 1 UNK 0.0691 22 H7 0.9303 -0.3525 4.5375 H 1 UNK 0.0654 23 H8 -0.1535 0.7832 2.7091 H 1 UNK 0.0623 24 H9 -1.5124 1.2038 -0.5057 H 1 UNK 0.0238 25 H10 -1.3186 1.1018 1.2279 H 1 UNK 0.0238 26 H11 -1.2726 -0.3500 0.2567 H 1 UNK 0.0238 27 H12 2.5473 -1.2095 -2.8373 H 1 UNK 0.0265 28 H13 4.0253 -0.3105 -2.5915 H 1 UNK 0.0265 29 H14 2.6460 0.4624 -3.3353 H 1 UNK 0.0265 30 H15 3.8308 -2.3463 4.2211 H 1 UNK 0.2921 @BOND 1 13 6 1 2 6 7 1 3 6 5 1 4 7 2 1 5 5 4 1 6 2 1 1 7 2 12 1 8 2 3 1 9 4 3 ar 10 4 8 ar 11 3 11 ar 12 8 9 ar 13 11 10 ar 14 9 10 ar 15 9 14 1 16 1 15 1 17 1 16 1 18 1 17 1 19 6 18 1 20 7 19 1 21 7 20 1 22 8 21 1 23 10 22 1 24 11 23 1 25 12 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 @MOLECULE FDBF06333 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8580 -1.3400 9.4260 N.am 1 UNK -0.2695 2 C 0.8930 -0.1530 10.0630 C.2 1 UNK 0.3036 3 O 1.3240 0.8310 9.4940 O.2 1 UNK -0.2525 4 N1 0.4490 -0.0570 11.3320 N.am 1 UNK -0.3022 5 C1 0.4860 1.2330 12.0260 C.3 1 UNK 0.0015 6 C2 2.5210 -1.7120 5.6200 C.ar 1 UNK -0.0616 7 C3 1.3980 -2.4520 5.9620 C.ar 1 UNK -0.0600 8 C4 0.8510 -2.3340 7.2230 C.ar 1 UNK -0.0404 9 C5 1.4170 -1.4650 8.1470 C.ar 1 UNK 0.0348 10 C6 2.5360 -0.7190 7.8020 C.ar 1 UNK -0.0404 11 C7 3.0860 -0.8430 6.5420 C.ar 1 UNK -0.0600 12 H 0.4399 -2.1191 9.8590 H 1 UNK 0.1564 13 H1 0.0997 -0.8538 11.7928 H 1 UNK 0.1499 14 H2 0.8935 1.9772 11.3741 H 1 UNK 0.0426 15 H3 1.0980 1.1505 12.8998 H 1 UNK 0.0426 16 H4 -0.5065 1.5133 12.3109 H 1 UNK 0.0426 17 H5 2.9358 -1.8081 4.6799 H 1 UNK 0.0618 18 H6 0.9718 -3.0909 5.2727 H 1 UNK 0.0618 19 H7 0.0213 -2.8914 7.4798 H 1 UNK 0.0636 20 H8 2.9564 -0.0720 8.4873 H 1 UNK 0.0636 21 H9 3.9180 -0.2889 6.2857 H 1 UNK 0.0618 @BOND 1 6 7 ar 2 6 11 ar 3 7 8 ar 4 11 10 ar 5 8 9 ar 6 10 9 ar 7 9 1 1 8 1 2 am 9 3 2 2 10 2 4 am 11 4 5 1 12 1 12 1 13 4 13 1 14 5 14 1 15 5 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 FDBF06334 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0540 -1.2020 11.9960 O.3 1 UNK -0.2795 2 C 0.9390 -1.9440 12.7080 C.3 1 UNK 0.0625 3 N 0.8580 -1.3400 9.4260 N.am 1 UNK -0.3116 4 C1 0.8930 -0.1530 10.0630 C.2 1 UNK 0.3224 5 O1 1.3240 0.8310 9.4940 O.2 1 UNK -0.2507 6 N1 0.4490 -0.0570 11.3320 N.am 1 UNK -0.1684 7 C2 0.4860 1.2330 12.0260 C.3 1 UNK 0.0320 8 H 0.4827 -2.7890 13.1799 H 1 UNK 0.0547 9 H1 1.3864 -1.3185 13.4520 H 1 UNK 0.0547 10 H2 1.6912 -2.2799 12.0251 H 1 UNK 0.0547 11 H3 1.1821 -1.4110 8.4991 H 1 UNK 0.1465 12 H4 0.5083 -2.1362 9.8875 H 1 UNK 0.1465 13 H5 0.8938 1.9771 11.3742 H 1 UNK 0.0454 14 H6 1.0978 1.1504 12.9000 H 1 UNK 0.0454 15 H7 -0.5066 1.5135 12.3107 H 1 UNK 0.0454 @BOND 1 3 4 am 2 5 4 2 3 4 6 am 4 6 1 1 5 6 7 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 7 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBF06335 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.0020 1.4720 -0.8980 O.3 1 UNK -0.3426 2 C 4.4300 1.5110 -0.8750 C.3 1 UNK 0.0407 3 C1 0.8660 2.3270 0.1780 C.3 1 UNK -0.0555 4 C2 0.4980 0.8430 0.1290 C.3 1 UNK -0.0005 5 C3 1.1980 0.1160 1.2490 C.ar 1 UNK 0.0005 6 C4 2.3320 -0.6430 1.0110 C.ar 1 UNK 0.1313 7 O1 2.8530 -0.7670 -0.2370 O.3 1 UNK -0.4609 8 C5 2.4600 0.1900 -1.2210 C.3 1 UNK 0.2102 9 C6 0.9290 0.2570 -1.2180 C.3 1 UNK 0.0219 10 C7 2.9580 -1.2980 2.0650 C.ar 1 UNK 0.0220 11 C8 2.4500 -1.1930 3.3490 C.ar 1 UNK 0.1204 12 C9 1.3120 -0.4320 3.5820 C.ar 1 UNK -0.0197 13 C10 0.6920 0.2180 2.5340 C.ar 1 UNK -0.0511 14 C11 -1.0150 0.6880 0.2890 C.3 1 UNK -0.0555 15 C12 2.9570 -0.2500 -2.6000 C.3 1 UNK 0.0011 16 O2 3.0630 -1.8330 4.3790 O.3 1 UNK -0.5066 17 H 4.7558 2.4995 -0.6268 H 1 UNK 0.0525 18 H1 4.8097 1.2416 -1.8384 H 1 UNK 0.0525 19 H2 4.7939 0.8211 -0.1426 H 1 UNK 0.0525 20 H3 0.3697 2.8440 -0.6165 H 1 UNK 0.0238 21 H4 1.9247 2.4358 0.0677 H 1 UNK 0.0238 22 H5 0.5610 2.7393 1.1171 H 1 UNK 0.0238 23 H6 0.5199 -0.7245 -1.3374 H 1 UNK 0.0337 24 H7 0.5763 0.8654 -2.0244 H 1 UNK 0.0337 25 H8 3.8032 -1.8638 1.8904 H 1 UNK 0.0691 26 H9 0.9303 -0.3525 4.5375 H 1 UNK 0.0654 27 H10 -0.1535 0.7832 2.7091 H 1 UNK 0.0623 28 H11 -1.5124 1.2038 -0.5057 H 1 UNK 0.0238 29 H12 -1.3186 1.1018 1.2279 H 1 UNK 0.0238 30 H13 -1.2726 -0.3500 0.2567 H 1 UNK 0.0238 31 H14 2.6597 0.4706 -3.3329 H 1 UNK 0.0293 32 H15 2.5346 -1.2023 -2.8442 H 1 UNK 0.0293 33 H16 4.0242 -0.3260 -2.5870 H 1 UNK 0.0293 34 H17 3.8308 -2.3463 4.2211 H 1 UNK 0.2921 @BOND 1 15 8 1 2 8 9 1 3 8 1 1 4 8 7 1 5 9 4 1 6 1 2 1 7 7 6 1 8 4 3 1 9 4 14 1 10 4 5 1 11 6 5 ar 12 6 10 ar 13 5 13 ar 14 10 11 ar 15 13 12 ar 16 11 12 ar 17 11 16 1 18 2 17 1 19 2 18 1 20 2 19 1 21 3 20 1 22 3 21 1 23 3 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 15 31 1 33 15 32 1 34 15 33 1 35 16 34 1 @MOLECULE FDBF06336 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0540 -1.2020 11.9960 O.3 1 UNK -0.2795 2 C 0.9390 -1.9440 12.7080 C.3 1 UNK 0.0625 3 N 0.8580 -1.3400 9.4260 N.am 1 UNK -0.2677 4 C1 0.8930 -0.1530 10.0630 C.2 1 UNK 0.3292 5 O1 1.3240 0.8310 9.4940 O.2 1 UNK -0.2501 6 N1 0.4490 -0.0570 11.3320 N.am 1 UNK -0.1680 7 C2 0.4860 1.2330 12.0260 C.3 1 UNK 0.0320 8 C3 2.5210 -1.7120 5.6200 C.ar 1 UNK -0.0616 9 C4 1.3980 -2.4520 5.9620 C.ar 1 UNK -0.0600 10 C5 0.8510 -2.3340 7.2230 C.ar 1 UNK -0.0404 11 C6 1.4170 -1.4650 8.1470 C.ar 1 UNK 0.0348 12 C7 2.5360 -0.7190 7.8020 C.ar 1 UNK -0.0404 13 C8 3.0860 -0.8430 6.5420 C.ar 1 UNK -0.0600 14 H 0.4827 -2.7890 13.1799 H 1 UNK 0.0547 15 H1 1.3864 -1.3185 13.4520 H 1 UNK 0.0547 16 H2 1.6912 -2.2799 12.0251 H 1 UNK 0.0547 17 H3 0.4399 -2.1191 9.8590 H 1 UNK 0.1564 18 H4 0.8938 1.9771 11.3742 H 1 UNK 0.0454 19 H5 1.0978 1.1504 12.9000 H 1 UNK 0.0454 20 H6 -0.5066 1.5135 12.3107 H 1 UNK 0.0454 21 H7 2.9358 -1.8081 4.6799 H 1 UNK 0.0618 22 H8 0.9718 -3.0909 5.2727 H 1 UNK 0.0618 23 H9 0.0213 -2.8914 7.4798 H 1 UNK 0.0636 24 H10 2.9564 -0.0720 8.4873 H 1 UNK 0.0636 25 H11 3.9180 -0.2889 6.2857 H 1 UNK 0.0618 @BOND 1 8 9 ar 2 8 13 ar 3 9 10 ar 4 13 12 ar 5 10 11 ar 6 12 11 ar 7 11 3 1 8 3 4 am 9 5 4 2 10 4 6 am 11 6 1 1 12 6 7 1 13 1 2 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 7 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 12 24 1 25 13 25 1 @MOLECULE FDBF06337 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4150 1.4170 -0.0620 C.3 1 UNK 0.0015 2 N 0.2050 -0.0330 -0.0370 N.am 1 UNK -0.3022 3 C1 0.2340 -0.6980 1.1350 C.2 1 UNK 0.3036 4 O 0.4340 -0.0950 2.1710 O.2 1 UNK -0.2525 5 N1 0.0410 -2.0320 1.1580 N.am 1 UNK -0.2695 6 C2 0.1670 -2.7370 2.3610 C.ar 1 UNK 0.0348 7 C3 -0.2350 -2.1530 3.5550 C.ar 1 UNK -0.0394 8 C4 -0.1150 -2.8530 4.7390 C.ar 1 UNK -0.0460 9 C5 0.4180 -4.1300 4.7380 C.ar 1 UNK 0.0180 10 C6 0.8250 -4.7120 3.5510 C.ar 1 UNK -0.0460 11 C7 0.7010 -4.0190 2.3630 C.ar 1 UNK -0.0394 12 Br 0.5880 -5.0830 6.3630 Br 1 UNK -0.0503 13 H 0.3576 1.7684 -1.0710 H 1 UNK 0.0426 14 H1 1.3799 1.6446 0.3406 H 1 UNK 0.0426 15 H2 -0.3391 1.8968 0.5262 H 1 UNK 0.0426 16 H3 0.0427 -0.5214 -0.8762 H 1 UNK 0.1499 17 H4 -0.1886 -2.5105 0.3288 H 1 UNK 0.1564 18 H5 -0.6231 -1.1967 3.5574 H 1 UNK 0.0636 19 H6 -0.4230 -2.4235 5.6254 H 1 UNK 0.0629 20 H7 1.2216 -5.6648 3.5532 H 1 UNK 0.0629 21 H8 1.0049 -4.4533 1.4775 H 1 UNK 0.0636 @BOND 1 1 2 1 2 2 3 am 3 3 5 am 4 3 4 2 5 5 6 1 6 6 11 ar 7 6 7 ar 8 11 10 ar 9 10 9 ar 10 7 8 ar 11 9 8 ar 12 9 12 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 5 17 1 18 7 18 1 19 8 19 1 20 10 20 1 21 11 21 1 @MOLECULE FDBF06338 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1670 -2.7370 2.3610 C.ar 1 UNK -0.0617 2 C1 -0.2350 -2.1530 3.5550 C.ar 1 UNK -0.0607 3 C2 -0.1150 -2.8530 4.7390 C.ar 1 UNK -0.0478 4 C3 0.4180 -4.1300 4.7380 C.ar 1 UNK 0.0179 5 C4 0.8250 -4.7120 3.5510 C.ar 1 UNK -0.0478 6 C5 0.7010 -4.0190 2.3630 C.ar 1 UNK -0.0607 7 Br 0.5880 -5.0830 6.3630 Br 1 UNK -0.0503 8 H 0.0691 -2.2192 1.4737 H 1 UNK 0.0618 9 H1 -0.6231 -1.1967 3.5574 H 1 UNK 0.0618 10 H2 -0.4230 -2.4235 5.6254 H 1 UNK 0.0629 11 H3 1.2216 -5.6648 3.5532 H 1 UNK 0.0629 12 H4 1.0049 -4.4533 1.4775 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 FDBF06339 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0580 -2.7990 2.4010 N.pl3 1 UNK -0.2224 2 S -0.0490 -4.4510 2.3830 S.3 1 UNK -0.0060 3 O 0.1400 -4.8800 3.7240 O.3 1 UNK -0.2642 4 O1 -1.2060 -4.7700 1.6210 O.3 1 UNK -0.2642 5 C -2.8050 -1.2030 -1.2640 C.3 1 UNK -0.0383 6 C1 -1.4620 -1.2850 -0.5860 C.ar 1 UNK -0.0302 7 C2 -1.3250 -1.9960 0.5910 C.ar 1 UNK 0.0676 8 C3 -0.0850 -2.0760 1.2130 C.ar 1 UNK 0.0842 9 C4 1.0120 -1.4310 0.6540 C.ar 1 UNK 0.0647 10 C5 0.8660 -0.7180 -0.5210 C.ar 1 UNK -0.0412 11 C6 -0.3680 -0.6450 -1.1400 C.ar 1 UNK -0.0560 12 Cl 2.5620 -1.5220 1.4290 Cl 1 UNK -0.0815 13 Cl1 -2.6990 -2.8000 1.2850 Cl 1 UNK -0.0813 14 H 0.2224 -2.3257 3.2485 H 1 UNK 0.1731 15 H1 0.0856 -5.8476 3.7646 H 1 UNK 0.2435 16 H2 -1.1287 -4.3789 0.7367 H 1 UNK 0.2435 17 H3 -2.7197 -0.6161 -2.1546 H 1 UNK 0.0278 18 H4 -3.5113 -0.7466 -0.6024 H 1 UNK 0.0278 19 H5 -3.1378 -2.1881 -1.5166 H 1 UNK 0.0278 20 H6 1.6799 -0.2391 -0.9372 H 1 UNK 0.0633 21 H7 -0.4732 -0.1118 -2.0173 H 1 UNK 0.0621 @BOND 1 5 6 1 2 11 6 ar 3 11 10 ar 4 6 7 ar 5 10 9 ar 6 7 8 ar 7 7 13 1 8 9 8 ar 9 9 12 1 10 8 1 1 11 4 2 1 12 2 1 1 13 2 3 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 10 20 1 21 11 21 1 @MOLECULE FDBF06343 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6880 1.4140 -0.2590 C.3 1 UNK -0.0653 2 C1 -0.4240 -0.0900 -0.1640 C.3 1 UNK -0.0557 3 C2 0.2860 -0.5650 -1.4330 C.3 1 UNK -0.0510 4 C3 0.5490 -2.0700 -1.3370 C.3 1 UNK -0.0467 5 C4 1.4320 -2.3560 -0.1210 C.3 1 UNK -0.0627 6 C5 -0.7800 -2.8120 -1.1890 C.3 1 UNK -0.0627 7 H -1.1846 1.7457 0.6288 H 1 UNK 0.0230 8 H1 -1.3057 1.6147 -1.1093 H 1 UNK 0.0230 9 H2 0.2417 1.9334 -0.3629 H 1 UNK 0.0230 10 H3 0.1936 -0.2906 0.6864 H 1 UNK 0.0263 11 H4 -1.3538 -0.6092 -0.0603 H 1 UNK 0.0263 12 H5 -0.3313 -0.3643 -2.2836 H 1 UNK 0.0268 13 H6 1.2160 -0.0461 -1.5371 H 1 UNK 0.0268 14 H7 1.0454 -2.4029 -2.2245 H 1 UNK 0.0295 15 H8 0.9356 -2.0230 0.7665 H 1 UNK 0.0232 16 H9 2.3619 -1.8371 -0.2255 H 1 UNK 0.0232 17 H10 1.6161 -3.4079 -0.0534 H 1 UNK 0.0232 18 H11 -1.2771 -2.4797 -0.3017 H 1 UNK 0.0232 19 H12 -0.5957 -3.8639 -1.1219 H 1 UNK 0.0232 20 H13 -1.3971 -2.6116 -2.0399 H 1 UNK 0.0232 @BOND 1 3 4 1 2 3 2 1 3 4 6 1 4 4 5 1 5 1 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 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 FDBF06344 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2860 -0.5650 -1.4330 C.3 1 UNK -0.0518 2 C1 0.5490 -2.0700 -1.3370 C.3 1 UNK 0.0384 3 C2 1.4320 -2.3560 -0.1210 C.3 1 UNK -0.0518 4 C3 -0.7800 -2.8120 -1.1890 C.3 1 UNK -0.0518 5 C4 1.2490 -2.5370 -2.5870 C.2 1 UNK 0.2159 6 O 1.5110 -1.7460 -3.4680 O.2 1 UNK -0.2755 7 N 1.5830 -3.8350 -2.7270 N.am 1 UNK -0.3289 8 H -0.3316 -0.3644 -2.2834 H 1 UNK 0.0239 9 H1 1.2161 -0.0463 -1.5373 H 1 UNK 0.0239 10 H2 -0.2103 -0.2323 -0.5453 H 1 UNK 0.0239 11 H3 2.3616 -1.8366 -0.2252 H 1 UNK 0.0239 12 H4 1.6167 -3.4078 -0.0538 H 1 UNK 0.0239 13 H5 0.9353 -2.0237 0.7665 H 1 UNK 0.0239 14 H6 -1.3971 -2.6115 -2.0398 H 1 UNK 0.0239 15 H7 -1.2771 -2.4798 -0.3016 H 1 UNK 0.0239 16 H8 -0.5957 -3.8639 -1.1220 H 1 UNK 0.0239 17 H9 2.0403 -4.1403 -3.5436 H 1 UNK 0.1449 18 H10 1.3697 -4.4780 -2.0127 H 1 UNK 0.1449 @BOND 1 6 5 2 2 7 5 am 3 5 2 1 4 1 2 1 5 2 4 1 6 2 3 1 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 FDBF06345 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1440 -4.2890 -3.9260 C.ar 1 UNK 0.0335 2 C1 3.0070 -3.4700 -4.6440 C.ar 1 UNK -0.0391 3 C2 3.5640 -3.9220 -5.8240 C.ar 1 UNK -0.0416 4 C3 3.2530 -5.1850 -6.2980 C.ar 1 UNK 0.0411 5 C4 2.3890 -6.0000 -5.5880 C.ar 1 UNK -0.0416 6 C5 1.8350 -5.5550 -4.4040 C.ar 1 UNK -0.0391 7 Cl 3.9500 -5.7470 -7.7860 Cl 1 UNK -0.0835 8 C6 0.5490 -2.0700 -1.3370 C.3 1 UNK 0.0303 9 C7 1.4320 -2.3560 -0.1210 C.3 1 UNK -0.0544 10 C8 -0.7800 -2.8120 -1.1890 C.3 1 UNK -0.0544 11 C9 1.2490 -2.5370 -2.5870 C.2 1 UNK 0.2198 12 O 1.5110 -1.7460 -3.4680 O.2 1 UNK -0.2752 13 N 1.5830 -3.8350 -2.7270 N.am 1 UNK -0.2853 14 H 3.2314 -2.5248 -4.2957 H 1 UNK 0.0636 15 H1 4.2125 -3.3179 -6.3528 H 1 UNK 0.0633 16 H2 2.1585 -6.9410 -5.9436 H 1 UNK 0.0633 17 H3 1.1913 -6.1636 -3.8746 H 1 UNK 0.0636 18 H4 0.3640 -1.0182 -1.4035 H 1 UNK 0.0389 19 H5 1.6172 -3.4077 -0.0542 H 1 UNK 0.0237 20 H6 0.9350 -2.0242 0.7666 H 1 UNK 0.0237 21 H7 2.3614 -1.8361 -0.2249 H 1 UNK 0.0237 22 H8 -0.5957 -3.8639 -1.1224 H 1 UNK 0.0237 23 H9 -1.3973 -2.6112 -2.0396 H 1 UNK 0.0237 24 H10 -1.2769 -2.4801 -0.3014 H 1 UNK 0.0237 25 H11 1.4322 -4.4644 -1.9852 H 1 UNK 0.1548 @BOND 1 7 4 1 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 1 13 1 9 12 11 2 10 13 11 am 11 11 8 1 12 8 10 1 13 8 9 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 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 25 13 25 1 @MOLECULE FDBF06346 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6880 1.4140 -0.2590 C.3 1 UNK -0.0652 2 C1 -0.4240 -0.0900 -0.1640 C.3 1 UNK -0.0550 3 C2 0.2860 -0.5650 -1.4330 C.3 1 UNK -0.0398 4 C3 0.5490 -2.0700 -1.3370 C.3 1 UNK 0.0412 5 C4 1.4320 -2.3560 -0.1210 C.3 1 UNK -0.0515 6 C5 -0.7800 -2.8120 -1.1890 C.3 1 UNK -0.0515 7 C6 1.2490 -2.5370 -2.5870 C.2 1 UNK 0.2161 8 O 1.5110 -1.7460 -3.4680 O.2 1 UNK -0.2754 9 N 1.5830 -3.8350 -2.7270 N.am 1 UNK -0.3289 10 H -1.1846 1.7457 0.6288 H 1 UNK 0.0230 11 H1 -1.3057 1.6147 -1.1093 H 1 UNK 0.0230 12 H2 0.2417 1.9334 -0.3629 H 1 UNK 0.0230 13 H3 0.1936 -0.2906 0.6864 H 1 UNK 0.0263 14 H4 -1.3538 -0.6092 -0.0603 H 1 UNK 0.0263 15 H5 -0.3313 -0.3643 -2.2836 H 1 UNK 0.0275 16 H6 1.2160 -0.0461 -1.5371 H 1 UNK 0.0275 17 H7 2.3616 -1.8366 -0.2252 H 1 UNK 0.0240 18 H8 1.6167 -3.4078 -0.0538 H 1 UNK 0.0240 19 H9 0.9353 -2.0237 0.7665 H 1 UNK 0.0240 20 H10 -1.3971 -2.6115 -2.0398 H 1 UNK 0.0240 21 H11 -1.2771 -2.4798 -0.3016 H 1 UNK 0.0240 22 H12 -0.5957 -3.8639 -1.1220 H 1 UNK 0.0240 23 H13 2.0403 -4.1403 -3.5436 H 1 UNK 0.1449 24 H14 1.3697 -4.4780 -2.0127 H 1 UNK 0.1449 @BOND 1 8 7 2 2 9 7 am 3 7 4 1 4 3 4 1 5 3 2 1 6 4 6 1 7 4 5 1 8 1 2 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 5 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 6 22 1 22 9 23 1 23 9 24 1 @MOLECULE FDBF06347 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1440 -4.2890 -3.9260 C.ar 1 UNK 0.0335 2 C1 3.0070 -3.4700 -4.6440 C.ar 1 UNK -0.0391 3 C2 3.5640 -3.9220 -5.8240 C.ar 1 UNK -0.0416 4 C3 3.2530 -5.1850 -6.2980 C.ar 1 UNK 0.0411 5 C4 2.3890 -6.0000 -5.5880 C.ar 1 UNK -0.0416 6 C5 1.8350 -5.5550 -4.4040 C.ar 1 UNK -0.0391 7 Cl 3.9500 -5.7470 -7.7860 Cl 1 UNK -0.0835 8 C6 0.2860 -0.5650 -1.4330 C.3 1 UNK -0.0517 9 C7 0.5490 -2.0700 -1.3370 C.3 1 UNK 0.0389 10 C8 1.4320 -2.3560 -0.1210 C.3 1 UNK -0.0517 11 C9 -0.7800 -2.8120 -1.1890 C.3 1 UNK -0.0517 12 C10 1.2490 -2.5370 -2.5870 C.2 1 UNK 0.2226 13 O 1.5110 -1.7460 -3.4680 O.2 1 UNK -0.2749 14 N 1.5830 -3.8350 -2.7270 N.am 1 UNK -0.2851 15 H 3.2314 -2.5248 -4.2957 H 1 UNK 0.0636 16 H1 4.2125 -3.3179 -6.3528 H 1 UNK 0.0633 17 H2 2.1585 -6.9410 -5.9436 H 1 UNK 0.0633 18 H3 1.1913 -6.1636 -3.8746 H 1 UNK 0.0636 19 H4 -0.3316 -0.3644 -2.2834 H 1 UNK 0.0239 20 H5 1.2161 -0.0463 -1.5373 H 1 UNK 0.0239 21 H6 -0.2103 -0.2323 -0.5453 H 1 UNK 0.0239 22 H7 2.3616 -1.8366 -0.2252 H 1 UNK 0.0239 23 H8 1.6167 -3.4078 -0.0538 H 1 UNK 0.0239 24 H9 0.9353 -2.0237 0.7665 H 1 UNK 0.0239 25 H10 -1.3971 -2.6115 -2.0398 H 1 UNK 0.0239 26 H11 -1.2771 -2.4798 -0.3016 H 1 UNK 0.0239 27 H12 -0.5957 -3.8639 -1.1220 H 1 UNK 0.0239 28 H13 1.4322 -4.4644 -1.9852 H 1 UNK 0.1548 @BOND 1 7 4 1 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 1 14 1 9 13 12 2 10 14 12 am 11 12 9 1 12 8 9 1 13 9 11 1 14 9 10 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 10 22 1 23 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 28 14 28 1 @MOLECULE FDBF06348 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0570 -1.4500 -0.5780 C.3 1 UNK -0.0443 2 C1 -0.8120 -2.6320 -0.1470 C.3 1 UNK 0.0469 3 N -0.5780 -2.9280 1.2760 N.am 1 UNK -0.2918 4 C2 -1.1510 -4.1650 1.8290 C.3 1 UNK 0.0469 5 C3 -0.7620 -5.3310 0.9130 C.3 1 UNK 0.0661 6 O -1.1200 -5.0120 -0.4330 O.3 1 UNK -0.3761 7 C4 -0.4390 -3.8730 -0.9660 C.3 1 UNK 0.0661 8 C5 0.1420 -2.0910 2.0490 C.2 1 UNK 0.2131 9 O1 0.5100 -2.4460 3.1480 O.2 1 UNK -0.2759 10 C6 -0.5970 -4.4060 3.2350 C.3 1 UNK -0.0443 11 C7 0.4900 -0.7130 1.5460 C.3 1 UNK 0.0124 12 H -0.1162 -1.2385 -1.6125 H 1 UNK 0.0248 13 H1 1.0886 -1.6936 -0.4317 H 1 UNK 0.0248 14 H2 -0.1932 -0.5908 0.0085 H 1 UNK 0.0248 15 H3 -1.8397 -2.3804 -0.3063 H 1 UNK 0.0520 16 H4 -2.2163 -4.0831 1.8869 H 1 UNK 0.0520 17 H5 0.2935 -5.4961 0.9728 H 1 UNK 0.0578 18 H6 -1.2769 -6.2169 1.2211 H 1 UNK 0.0578 19 H7 -0.7281 -3.7285 -1.9860 H 1 UNK 0.0578 20 H8 0.6181 -4.0313 -0.9165 H 1 UNK 0.0578 21 H9 0.4687 -4.4896 3.1889 H 1 UNK 0.0248 22 H10 -1.0090 -5.3109 3.6304 H 1 UNK 0.0248 23 H11 -0.8634 -3.5860 3.8687 H 1 UNK 0.0248 24 H12 0.0842 -0.5783 0.5652 H 1 UNK 0.0323 25 H13 1.5539 -0.6047 1.5098 H 1 UNK 0.0323 26 H14 0.0789 0.0220 2.2061 H 1 UNK 0.0323 @BOND 1 7 6 1 2 7 2 1 3 1 2 1 4 6 5 1 5 2 3 1 6 5 4 1 7 3 4 1 8 3 8 am 9 11 8 1 10 4 10 1 11 8 9 2 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 5 18 1 19 7 19 1 20 7 20 1 21 10 21 1 22 10 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 11 26 1 @MOLECULE FDBF06349 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2670 -0.0030 2.5660 N.ar 1 UNK -0.1950 2 C 2.5820 -0.1060 2.5540 C.ar 1 UNK 0.1717 3 C1 3.3520 0.5500 3.4920 C.ar 1 UNK 0.0021 4 C2 2.7180 1.3230 4.4690 C.ar 1 UNK -0.0506 5 C3 1.3230 1.3990 4.4480 C.ar 1 UNK 0.0021 6 C4 0.6300 0.7150 3.4700 C.ar 1 UNK 0.1717 7 C5 0.0570 -1.4500 -0.5780 C.3 1 UNK -0.0443 8 C6 -0.8120 -2.6320 -0.1470 C.3 1 UNK 0.0471 9 N1 -0.5780 -2.9280 1.2760 N.am 1 UNK -0.2863 10 C7 -1.1510 -4.1650 1.8290 C.3 1 UNK 0.0471 11 C8 -0.7620 -5.3310 0.9130 C.3 1 UNK 0.0661 12 O -1.1200 -5.0120 -0.4330 O.3 1 UNK -0.3761 13 C9 -0.4390 -3.8730 -0.9660 C.3 1 UNK 0.0661 14 C10 0.1420 -2.0910 2.0490 C.2 1 UNK 0.2819 15 O1 0.5100 -2.4460 3.1480 O.2 1 UNK -0.2686 16 C11 -0.5970 -4.4060 3.2350 C.3 1 UNK -0.0443 17 C12 0.4900 -0.7130 1.5460 C.3 1 UNK 0.2258 18 H 3.0408 -0.6850 1.8334 H 1 UNK 0.1376 19 H1 4.3808 0.4712 3.4727 H 1 UNK 0.0677 20 H2 3.2654 1.8239 5.1863 H 1 UNK 0.0621 21 H3 0.8184 1.9583 5.1534 H 1 UNK 0.0677 22 H4 -0.4004 0.7662 3.4459 H 1 UNK 0.1376 23 H5 -0.1162 -1.2385 -1.6125 H 1 UNK 0.0248 24 H6 1.0886 -1.6936 -0.4317 H 1 UNK 0.0248 25 H7 -0.1932 -0.5908 0.0085 H 1 UNK 0.0248 26 H8 -1.8397 -2.3804 -0.3063 H 1 UNK 0.0520 27 H9 -2.2163 -4.0831 1.8869 H 1 UNK 0.0520 28 H10 0.2935 -5.4961 0.9728 H 1 UNK 0.0578 29 H11 -1.2769 -6.2169 1.2211 H 1 UNK 0.0578 30 H12 -0.7281 -3.7285 -1.9860 H 1 UNK 0.0578 31 H13 0.6181 -4.0313 -0.9165 H 1 UNK 0.0578 32 H14 0.4687 -4.4896 3.1889 H 1 UNK 0.0248 33 H15 -1.0090 -5.3109 3.6304 H 1 UNK 0.0248 34 H16 -0.8634 -3.5860 3.8687 H 1 UNK 0.0248 35 H17 -0.4092 -0.1705 1.3407 H 1 UNK 0.1133 36 H18 1.0688 -0.7958 0.6499 H 1 UNK 0.1133 @BOND 1 13 12 1 2 13 8 1 3 7 8 1 4 12 11 1 5 8 9 1 6 11 10 1 7 9 10 1 8 9 14 am 9 17 14 1 10 17 1 1 11 10 16 1 12 14 15 2 13 2 1 ar 14 2 3 ar 15 1 6 ar 16 6 5 ar 17 3 4 ar 18 5 4 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 10 27 1 29 11 28 1 30 11 29 1 31 13 30 1 32 13 31 1 33 16 32 1 34 16 33 1 35 16 34 1 36 17 35 1 37 17 36 1 @MOLECULE FDBF06350 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0570 -1.4500 -0.5780 C.3 1 UNK -0.0443 2 C1 -0.8120 -2.6320 -0.1470 C.3 1 UNK 0.0466 3 N -0.5780 -2.9280 1.2760 N.am 1 UNK -0.2941 4 C2 -1.1510 -4.1650 1.8290 C.3 1 UNK 0.0466 5 C3 -0.7620 -5.3310 0.9130 C.3 1 UNK 0.0660 6 O -1.1200 -5.0120 -0.4330 O.3 1 UNK -0.3761 7 C4 -0.4390 -3.8730 -0.9660 C.3 1 UNK 0.0660 8 C5 0.1420 -2.0910 2.0490 C.2 1 UNK 0.2031 9 O1 0.5100 -2.4460 3.1480 O.2 1 UNK -0.2793 10 C6 -0.5970 -4.4060 3.2350 C.3 1 UNK -0.0443 11 H -0.2062 -0.5860 -0.0043 H 1 UNK 0.0248 12 H1 -0.1023 -1.2504 -1.6171 H 1 UNK 0.0248 13 H2 1.0876 -1.6866 -0.4142 H 1 UNK 0.0248 14 H3 -1.8397 -2.3804 -0.3063 H 1 UNK 0.0520 15 H4 -2.2163 -4.0831 1.8869 H 1 UNK 0.0520 16 H5 -1.2794 -6.2156 1.2207 H 1 UNK 0.0578 17 H6 0.2930 -5.4988 0.9738 H 1 UNK 0.0578 18 H7 0.6179 -4.0315 -0.9138 H 1 UNK 0.0578 19 H8 -0.7255 -3.7288 -1.9868 H 1 UNK 0.0578 20 H9 0.3801 -1.1476 1.7051 H 1 UNK 0.1253 21 H10 0.4687 -4.4896 3.1889 H 1 UNK 0.0248 22 H11 -1.0090 -5.3109 3.6304 H 1 UNK 0.0248 23 H12 -0.8634 -3.5860 3.8687 H 1 UNK 0.0248 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 3 8 am 6 4 5 1 7 4 10 1 8 5 6 1 9 6 7 1 10 8 9 2 11 1 11 1 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 7 18 1 19 7 19 1 20 8 20 1 21 10 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF06351 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0200 -0.8230 -0.2770 C.ar 1 UNK 0.1222 2 C1 2.9560 -1.0320 -1.2490 C.ar 1 UNK -0.0122 3 C2 4.2590 -1.4120 -0.8880 C.ar 1 UNK -0.0144 4 C3 4.5810 -1.5820 0.4820 C.ar 1 UNK -0.0177 5 C4 3.5910 -1.3630 1.4560 C.ar 1 UNK -0.0506 6 C5 2.3400 -0.9920 1.0740 C.ar 1 UNK -0.0193 7 C6 5.8840 -1.9660 0.8410 C.ar 1 UNK -0.0540 8 C7 6.8170 -2.1700 -0.1280 C.ar 1 UNK -0.0612 9 C8 6.5010 -2.0030 -1.4760 C.ar 1 UNK -0.0612 10 C9 5.2500 -1.6310 -1.8610 C.ar 1 UNK -0.0539 11 O 0.7610 -0.4510 -0.6270 O.3 1 UNK -0.4799 12 C10 -0.0490 1.1740 0.9680 C.3 1 UNK -0.0191 13 C11 -0.1760 -0.2540 0.4340 C.3 1 UNK 0.1724 14 C12 -1.5740 -0.4750 -0.0830 C.2 1 UNK 0.2510 15 N -2.5210 -0.8290 0.7330 N.am 1 UNK -0.3263 16 O1 -1.8430 -0.3040 -1.3940 O.2 1 UNK -0.2720 17 H 2.7074 -0.9114 -2.2433 H 1 UNK 0.0660 18 H1 3.8129 -1.4833 2.4566 H 1 UNK 0.0625 19 H2 1.6157 -0.8327 1.7917 H 1 UNK 0.0654 20 H3 6.1321 -2.0927 1.8347 H 1 UNK 0.0624 21 H4 7.7731 -2.4526 0.1386 H 1 UNK 0.0618 22 H5 7.2266 -2.1639 -2.1920 H 1 UNK 0.0618 23 H6 5.0298 -1.5102 -2.8620 H 1 UNK 0.0624 24 H7 0.9438 1.3306 1.3350 H 1 UNK 0.0270 25 H8 -0.7504 1.3214 1.7625 H 1 UNK 0.0270 26 H9 -0.2516 1.8688 0.1799 H 1 UNK 0.0270 27 H10 0.0265 -0.9486 1.2223 H 1 UNK 0.0828 28 H11 -3.4341 -0.9732 0.3945 H 1 UNK 0.1450 29 H12 -2.3255 -0.9530 1.6899 H 1 UNK 0.1450 @BOND 1 10 9 ar 2 10 3 ar 3 9 8 ar 4 16 14 2 5 2 3 ar 6 2 1 ar 7 3 4 ar 8 11 1 1 9 11 13 1 10 1 6 ar 11 8 7 ar 12 14 13 1 13 14 15 am 14 13 12 1 15 4 7 ar 16 4 5 ar 17 6 5 ar 18 2 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 12 24 1 26 12 25 1 27 12 26 1 28 13 27 1 29 15 28 1 30 15 29 1 @MOLECULE FDBF06352 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0910 -2.1550 2.6880 O.3 1 UNK -0.5062 2 C -5.4420 -2.0590 2.5910 C.ar 1 UNK 0.1245 3 C1 -6.2670 -2.5850 3.6060 C.ar 1 UNK 0.0236 4 C2 -7.6740 -2.4680 3.4880 C.ar 1 UNK -0.0144 5 C3 -8.2210 -1.8410 2.3560 C.ar 1 UNK -0.0538 6 C4 -7.3960 -1.3490 1.3910 C.ar 1 UNK -0.0577 7 C5 -6.0130 -1.4560 1.5050 C.ar 1 UNK -0.0196 8 C6 -8.4960 -2.9880 4.5030 C.ar 1 UNK -0.0539 9 C7 -7.9310 -3.5900 5.5850 C.ar 1 UNK -0.0612 10 C8 -6.5470 -3.6990 5.7030 C.ar 1 UNK -0.0611 11 C9 -5.7200 -3.2070 4.7400 C.ar 1 UNK -0.0505 12 H -3.5466 -1.8040 2.0110 H 1 UNK 0.2922 13 H1 -9.2444 -1.7536 2.2562 H 1 UNK 0.0624 14 H2 -7.8028 -0.8892 0.5615 H 1 UNK 0.0619 15 H3 -5.4101 -1.0748 0.7592 H 1 UNK 0.0654 16 H4 -9.5226 -2.9136 4.4281 H 1 UNK 0.0624 17 H5 -8.5364 -3.9712 6.3287 H 1 UNK 0.0618 18 H6 -6.1426 -4.1598 6.5332 H 1 UNK 0.0618 19 H7 -4.6966 -3.2907 4.8428 H 1 UNK 0.0625 @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 ar 9 3 11 ar 10 8 9 ar 11 11 10 ar 12 9 10 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 FDBF06353 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3200 -1.5000 1.6800 C.3 1 UNK 0.1724 2 C1 -3.1740 -2.4220 0.4690 C.3 1 UNK -0.0191 3 N -1.1910 -0.2410 1.6180 N.am 1 UNK -0.3263 4 C2 -1.9550 -1.1690 2.2280 C.2 1 UNK 0.2510 5 O -1.5440 -1.7380 3.2170 O.2 1 UNK -0.2720 6 O1 -4.0910 -2.1550 2.6880 O.3 1 UNK -0.4793 7 C3 -5.4420 -2.0590 2.5910 C.ar 1 UNK 0.1293 8 C4 -6.2670 -2.5850 3.6060 C.ar 1 UNK 0.0238 9 C5 -7.6740 -2.4680 3.4880 C.ar 1 UNK -0.0144 10 C6 -8.2210 -1.8410 2.3560 C.ar 1 UNK -0.0538 11 C7 -7.3960 -1.3490 1.3910 C.ar 1 UNK -0.0577 12 C8 -6.0130 -1.4560 1.5050 C.ar 1 UNK -0.0193 13 C9 -8.4960 -2.9880 4.5030 C.ar 1 UNK -0.0539 14 C10 -7.9310 -3.5900 5.5850 C.ar 1 UNK -0.0612 15 C11 -6.5470 -3.6990 5.7030 C.ar 1 UNK -0.0611 16 C12 -5.7200 -3.2070 4.7400 C.ar 1 UNK -0.0505 17 H -3.8136 -0.5983 1.3831 H 1 UNK 0.0828 18 H1 -2.6804 -3.3241 0.7650 H 1 UNK 0.0270 19 H2 -2.5964 -1.9306 -0.2858 H 1 UNK 0.0270 20 H3 -4.1430 -2.6566 0.0804 H 1 UNK 0.0270 21 H4 -1.5246 0.2209 0.8151 H 1 UNK 0.1450 22 H5 -0.2994 -0.0251 1.9753 H 1 UNK 0.1450 23 H6 -9.2444 -1.7536 2.2562 H 1 UNK 0.0624 24 H7 -7.8028 -0.8892 0.5615 H 1 UNK 0.0619 25 H8 -5.4101 -1.0748 0.7592 H 1 UNK 0.0654 26 H9 -9.5226 -2.9136 4.4281 H 1 UNK 0.0624 27 H10 -8.5364 -3.9712 6.3287 H 1 UNK 0.0618 28 H11 -6.1426 -4.1598 6.5332 H 1 UNK 0.0618 29 H12 -4.6966 -3.2907 4.8428 H 1 UNK 0.0625 @BOND 1 2 1 1 2 11 12 ar 3 11 10 ar 4 12 7 ar 5 3 4 am 6 1 4 1 7 1 6 1 8 4 5 2 9 10 9 ar 10 7 6 1 11 7 8 ar 12 9 8 ar 13 9 13 ar 14 8 16 ar 15 13 14 ar 16 16 15 ar 17 14 15 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 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 30 16 29 1 @MOLECULE FDBF06354 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5046 1.5364 -0.0626 C.ar 1 UNK -0.0612 2 C1 1.1618 1.8939 0.0406 C.ar 1 UNK -0.0540 3 C2 0.1453 0.9281 -0.0467 C.ar 1 UNK -0.0161 4 C3 0.4755 -0.4368 -0.2507 C.ar 1 UNK 0.0033 5 C4 1.8505 -0.7636 -0.3612 C.ar 1 UNK -0.0523 6 C5 2.8493 0.2083 -0.2664 C.ar 1 UNK -0.0611 7 C6 -0.5811 -1.3922 -0.2735 C.ar 1 UNK 0.0409 8 C7 -1.9120 -0.9779 -0.1235 C.ar 1 UNK -0.0399 9 C8 -2.2182 0.3688 0.0475 C.ar 1 UNK -0.0594 10 C9 -1.1964 1.3124 0.0898 C.ar 1 UNK -0.0539 11 N -0.2858 -2.7589 -0.4600 N.am 1 UNK -0.2876 12 C10 -1.0051 -3.8158 0.0224 C.2 1 UNK 0.2041 13 O -0.6743 -4.9759 -0.1538 O.2 1 UNK -0.2792 14 H 3.2789 2.2938 0.0255 H 1 UNK 0.0618 15 H1 0.9137 2.9401 0.2087 H 1 UNK 0.0624 16 H2 2.1748 -1.7914 -0.4961 H 1 UNK 0.0624 17 H3 3.8949 -0.0799 -0.3386 H 1 UNK 0.0618 18 H4 -2.7359 -1.6831 -0.1847 H 1 UNK 0.0636 19 H5 -3.2540 0.6844 0.1441 H 1 UNK 0.0618 20 H6 -1.4577 2.3587 0.2370 H 1 UNK 0.0624 21 H7 0.5985 -3.0249 -0.8696 H 1 UNK 0.1546 22 H8 -1.8792 -3.5415 0.6330 H 1 UNK 0.1255 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 4 7 ar 8 7 8 ar 9 8 9 ar 10 9 10 ar 11 3 10 ar 12 7 11 1 13 11 12 am 14 12 13 2 15 1 14 1 16 2 15 1 17 5 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 FDBF06355 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0800 -3.2200 2.6420 C.ar 1 UNK 0.0362 2 C1 -5.9080 -4.2930 2.9760 C.ar 1 UNK -0.0207 3 C2 -6.3740 -4.4240 4.2690 C.ar 1 UNK 0.0610 4 C3 -6.0310 -3.4880 5.2310 C.ar 1 UNK 0.0594 5 C4 -5.2150 -2.4180 4.9030 C.ar 1 UNK -0.0402 6 C5 -4.7380 -2.2800 3.6160 C.ar 1 UNK -0.0390 7 Cl -6.6260 -3.6560 6.8530 Cl 1 UNK -0.0820 8 Cl1 -7.3970 -5.7620 4.6890 Cl 1 UNK -0.0820 9 N -2.8520 -2.7550 -0.1200 N.am 1 UNK -0.3022 10 C6 -3.7950 -2.5550 -1.2240 C.3 1 UNK 0.0015 11 C7 -3.3190 -3.0170 1.1420 C.2 1 UNK 0.3036 12 N1 -4.6090 -3.0870 1.3620 N.am 1 UNK -0.2694 13 O -2.4500 -3.2010 2.1580 O.2 1 UNK -0.2525 14 H -6.1711 -4.9865 2.2584 H 1 UNK 0.0651 15 H1 -4.9634 -1.7226 5.6228 H 1 UNK 0.0633 16 H2 -4.1291 -1.4829 3.3734 H 1 UNK 0.0636 17 H3 -1.8829 -2.7012 -0.2848 H 1 UNK 0.1499 18 H4 -4.7964 -2.6495 -0.8592 H 1 UNK 0.0426 19 H5 -3.6200 -3.2913 -1.9804 H 1 UNK 0.0426 20 H6 -3.6570 -1.5782 -1.6384 H 1 UNK 0.0426 21 H7 -5.2399 -3.0440 0.6075 H 1 UNK 0.1564 @BOND 1 10 9 1 2 9 11 am 3 11 12 am 4 11 13 2 5 12 1 1 6 1 2 ar 7 1 6 ar 8 2 3 ar 9 6 5 ar 10 3 8 1 11 3 4 ar 12 5 4 ar 13 4 7 1 14 2 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 12 21 1 @MOLECULE FDBF06356 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0800 -3.2200 2.6420 C.ar 1 UNK 0.0362 2 C1 -5.9080 -4.2930 2.9760 C.ar 1 UNK -0.0207 3 C2 -6.3740 -4.4240 4.2690 C.ar 1 UNK 0.0610 4 C3 -6.0310 -3.4880 5.2310 C.ar 1 UNK 0.0594 5 C4 -5.2150 -2.4180 4.9030 C.ar 1 UNK -0.0402 6 C5 -4.7380 -2.2800 3.6160 C.ar 1 UNK -0.0390 7 Cl -6.6260 -3.6560 6.8530 Cl 1 UNK -0.0820 8 Cl1 -7.3970 -5.7620 4.6890 Cl 1 UNK -0.0820 9 N -2.8520 -2.7550 -0.1200 N.am 1 UNK -0.2915 10 C6 -3.7950 -2.5550 -1.2240 C.3 1 UNK 0.0043 11 C7 -3.3190 -3.0170 1.1420 C.2 1 UNK 0.3060 12 N1 -4.6090 -3.0870 1.3620 N.am 1 UNK -0.2693 13 O -2.4500 -3.2010 2.1580 O.2 1 UNK -0.2523 14 C8 -1.4100 -2.6770 -0.3660 C.3 1 UNK 0.0043 15 H -6.1711 -4.9865 2.2584 H 1 UNK 0.0651 16 H1 -4.9634 -1.7226 5.6228 H 1 UNK 0.0633 17 H2 -4.1291 -1.4829 3.3734 H 1 UNK 0.0636 18 H3 -3.2525 -2.3632 -2.1261 H 1 UNK 0.0429 19 H4 -4.4290 -1.7213 -1.0050 H 1 UNK 0.0429 20 H5 -4.3920 -3.4344 -1.3469 H 1 UNK 0.0429 21 H6 -5.2399 -3.0440 0.6075 H 1 UNK 0.1564 22 H7 -1.2355 -2.4664 -1.4005 H 1 UNK 0.0429 23 H8 -0.9535 -3.6103 -0.1101 H 1 UNK 0.0429 24 H9 -0.9877 -1.8973 0.2329 H 1 UNK 0.0429 @BOND 1 10 9 1 2 14 9 1 3 9 11 am 4 11 12 am 5 11 13 2 6 12 1 1 7 1 2 ar 8 1 6 ar 9 2 3 ar 10 6 5 ar 11 3 8 1 12 3 4 ar 13 5 4 ar 14 4 7 1 15 2 15 1 16 5 16 1 17 6 17 1 18 10 18 1 19 10 19 1 20 10 20 1 21 12 21 1 22 14 22 1 23 14 23 1 24 14 24 1 @MOLECULE FDBF06357 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.0800 -3.2200 2.6420 C.ar 1 UNK 0.0362 2 C1 -5.9080 -4.2930 2.9760 C.ar 1 UNK -0.0207 3 C2 -6.3740 -4.4240 4.2690 C.ar 1 UNK 0.0610 4 C3 -6.0310 -3.4880 5.2310 C.ar 1 UNK 0.0594 5 C4 -5.2150 -2.4180 4.9030 C.ar 1 UNK -0.0402 6 C5 -4.7380 -2.2800 3.6160 C.ar 1 UNK -0.0390 7 Cl -6.6260 -3.6560 6.8530 Cl 1 UNK -0.0820 8 Cl1 -7.3970 -5.7620 4.6890 Cl 1 UNK -0.0820 9 N -2.8520 -2.7550 -0.1200 N.am 1 UNK -0.2887 10 C6 -3.7950 -2.5550 -1.2240 C.3 1 UNK 0.0046 11 C7 -3.3190 -3.0170 1.1420 C.2 1 UNK 0.3062 12 N1 -4.6090 -3.0870 1.3620 N.am 1 UNK -0.2693 13 O -2.4500 -3.2010 2.1580 O.2 1 UNK -0.2523 14 C8 -1.4100 -2.6770 -0.3660 C.3 1 UNK 0.0130 15 C9 -0.9370 -1.2350 -0.1700 C.3 1 UNK -0.0493 16 H -6.1711 -4.9865 2.2584 H 1 UNK 0.0651 17 H1 -4.9634 -1.7226 5.6228 H 1 UNK 0.0633 18 H2 -4.1291 -1.4829 3.3734 H 1 UNK 0.0636 19 H3 -3.2525 -2.3632 -2.1261 H 1 UNK 0.0429 20 H4 -4.4290 -1.7213 -1.0050 H 1 UNK 0.0429 21 H5 -4.3920 -3.4344 -1.3469 H 1 UNK 0.0429 22 H6 -5.2399 -3.0440 0.6075 H 1 UNK 0.1564 23 H7 -0.8959 -3.3175 0.3199 H 1 UNK 0.0462 24 H8 -1.2016 -2.9878 -1.3684 H 1 UNK 0.0462 25 H9 -1.1455 -0.9244 0.8325 H 1 UNK 0.0245 26 H10 -1.4511 -0.5947 -0.8560 H 1 UNK 0.0245 27 H11 0.1163 -1.1776 -0.3494 H 1 UNK 0.0245 @BOND 1 10 9 1 2 14 15 1 3 14 9 1 4 9 11 am 5 11 12 am 6 11 13 2 7 12 1 1 8 1 2 ar 9 1 6 ar 10 2 3 ar 11 6 5 ar 12 3 8 1 13 3 4 ar 14 5 4 ar 15 4 7 1 16 2 16 1 17 5 17 1 18 6 18 1 19 10 19 1 20 10 20 1 21 10 21 1 22 12 22 1 23 14 23 1 24 14 24 1 25 15 25 1 26 15 26 1 27 15 27 1 @MOLECULE FDBF06358 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3890 1.7950 -0.8720 C.3 1 UNK 0.0031 2 N -0.3860 0.3360 -1.0040 N.am 1 UNK -0.3036 3 C1 -0.9390 -0.4280 -0.0410 C.2 1 UNK 0.2476 4 O -1.3790 0.0880 0.9670 O.2 1 UNK -0.2699 5 C2 0.2170 -0.2920 -2.1820 C.3 1 UNK 0.0031 6 C3 -1.0080 -1.8950 -0.2110 C.ar 1 UNK 0.0549 7 C4 -2.2220 -2.5690 -0.0720 C.ar 1 UNK 0.0397 8 N1 -2.2850 -3.8750 -0.2280 N.ar 1 UNK -0.2625 9 C5 -1.2160 -4.5960 -0.5080 C.ar 1 UNK 0.0276 10 C6 0.0260 -4.0030 -0.6570 C.ar 1 UNK -0.0429 11 C7 0.1440 -2.6330 -0.5080 C.ar 1 UNK -0.0467 12 H 0.0891 2.2312 -1.7241 H 1 UNK 0.0428 13 H1 0.1398 2.0739 0.0154 H 1 UNK 0.0428 14 H2 -1.3981 2.1455 -0.8109 H 1 UNK 0.0428 15 H3 0.6018 0.4655 -2.8324 H 1 UNK 0.0428 16 H4 -0.5242 -0.8640 -2.7000 H 1 UNK 0.0428 17 H5 1.0139 -0.9363 -1.8741 H 1 UNK 0.0428 18 H6 -3.0780 -2.0392 0.1551 H 1 UNK 0.0837 19 H7 -1.3072 -5.6181 -0.6176 H 1 UNK 0.0829 20 H8 0.8550 -4.5770 -0.8769 H 1 UNK 0.0633 21 H9 1.0585 -2.1664 -0.6131 H 1 UNK 0.0626 @BOND 1 5 2 1 2 2 1 1 3 2 3 am 4 10 9 ar 5 10 11 ar 6 9 8 ar 7 11 6 ar 8 8 7 ar 9 6 7 ar 10 6 3 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 7 18 1 19 9 19 1 20 10 20 1 21 11 21 1 @MOLECULE FDBF06359 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4250 1.3690 -0.3140 C.3 1 UNK -0.0023 2 N 0.0280 -0.0090 -0.0160 N.pl3 1 UNK -0.3442 3 C1 0.6350 -0.6970 1.0210 C.2 1 UNK 0.0796 4 C2 0.2650 -1.9990 1.3070 C.2 1 UNK 0.1794 5 C3 0.9000 -2.6710 2.3600 C.2 1 UNK 0.4507 6 N1 1.8500 -2.0380 3.0770 N.am 1 UNK -0.0350 7 N2 2.2080 -0.7200 2.7760 N.2 1 UNK -0.0097 8 C4 1.6340 -0.0740 1.7990 C.2 1 UNK 0.1160 9 O 0.5920 -3.8220 2.6290 O.2 1 UNK -0.2106 10 Cl -0.9620 -2.7920 0.3690 Cl 1 UNK -0.0709 11 H -0.1477 1.7343 -1.1408 H 1 UNK 0.0425 12 H1 1.4656 1.3947 -0.5618 H 1 UNK 0.0425 13 H2 0.2471 1.9847 0.5429 H 1 UNK 0.0425 14 H3 -0.6712 -0.4465 -0.5536 H 1 UNK 0.1458 15 H4 2.2956 -2.5075 3.8188 H 1 UNK 0.4829 16 H5 1.9121 0.8984 1.5938 H 1 UNK 0.0909 @BOND 1 1 2 1 2 2 3 1 3 10 4 1 4 3 4 2 5 3 8 1 6 4 5 1 7 8 7 2 8 5 9 2 9 5 6 am 10 7 6 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 6 15 1 16 8 16 1 @MOLECULE FDBF06360 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4250 1.3690 -0.3140 C.3 1 UNK -0.0023 2 N 0.0280 -0.0090 -0.0160 N.pl3 1 UNK -0.3442 3 C1 0.6350 -0.6970 1.0210 C.2 1 UNK 0.0796 4 C2 0.2650 -1.9990 1.3070 C.2 1 UNK 0.1799 5 C3 0.9000 -2.6710 2.3600 C.2 1 UNK 0.4584 6 N1 1.8500 -2.0380 3.0770 N.am 1 UNK 0.0193 7 N2 2.2080 -0.7200 2.7760 N.2 1 UNK -0.0015 8 C4 1.6340 -0.0740 1.7990 C.2 1 UNK 0.1166 9 O 0.5920 -3.8220 2.6290 O.2 1 UNK -0.2100 10 Cl -0.9620 -2.7920 0.3690 Cl 1 UNK -0.0709 11 C5 2.4830 -2.7050 4.1320 C.ar 1 UNK 0.2367 12 C6 2.6070 -2.0890 5.3700 C.ar 1 UNK 0.0119 13 C7 3.2280 -2.7520 6.4110 C.ar 1 UNK -0.0555 14 C8 3.7350 -4.0240 6.2180 C.ar 1 UNK -0.0613 15 C9 3.6180 -4.6380 4.9840 C.ar 1 UNK -0.0555 16 C10 2.9930 -3.9830 3.9410 C.ar 1 UNK 0.0119 17 H -0.1477 1.7343 -1.1408 H 1 UNK 0.0425 18 H1 1.4656 1.3947 -0.5618 H 1 UNK 0.0425 19 H2 0.2471 1.9847 0.5429 H 1 UNK 0.0425 20 H3 -0.6712 -0.4465 -0.5536 H 1 UNK 0.1458 21 H4 1.9121 0.8984 1.5938 H 1 UNK 0.0909 22 H5 2.2357 -1.1367 5.5126 H 1 UNK 0.0684 23 H6 3.3136 -2.2975 7.3336 H 1 UNK 0.0620 24 H7 4.2015 -4.5161 6.9960 H 1 UNK 0.0618 25 H8 3.9983 -5.5869 4.8425 H 1 UNK 0.0620 26 H9 2.9050 -4.4423 3.0211 H 1 UNK 0.0684 @BOND 1 1 2 1 2 2 3 1 3 10 4 1 4 3 4 2 5 3 8 1 6 4 5 1 7 8 7 2 8 5 9 2 9 5 6 am 10 7 6 1 11 6 11 1 12 16 11 ar 13 16 15 ar 14 11 12 ar 15 15 14 ar 16 12 13 ar 17 14 13 ar 18 1 17 1 19 1 18 1 20 1 19 1 21 2 20 1 22 8 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 15 25 1 27 16 26 1 @MOLECULE FDBF06361 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4830 3.3120 0.0060 C.ar 1 UNK -0.0370 2 C1 2.7580 3.8610 -0.0040 C.ar 1 UNK 0.0428 3 C2 2.9220 5.2340 -0.0030 C.ar 1 UNK -0.0186 4 C3 1.8170 6.0640 0.0180 C.ar 1 UNK 0.1157 5 C4 0.5380 5.5190 0.0330 C.ar 1 UNK 0.2584 6 C5 0.3720 4.1420 0.0260 C.ar 1 UNK 0.0149 7 Cl 2.0260 7.7870 0.0260 Cl 1 UNK -0.0766 8 Cl1 4.1480 2.8220 -0.0300 Cl 1 UNK -0.0835 9 N -0.5820 6.3610 0.0530 N.am 1 UNK 0.0580 10 N1 -0.8510 7.3740 0.9860 N.2 1 UNK 0.0382 11 C6 -1.9760 7.9220 0.6610 C.2 1 UNK 0.2561 12 O -2.4680 7.3140 -0.4350 O.3 1 UNK -0.3533 13 C7 -1.6150 6.3490 -0.8170 C.2 1 UNK 0.6314 14 O1 -1.7470 5.6030 -1.7690 O.2 1 UNK -0.1752 15 H 1.3619 2.2872 -0.0014 H 1 UNK 0.0634 16 H1 3.8708 5.6396 -0.0180 H 1 UNK 0.0649 17 H2 -0.5766 3.7357 0.0357 H 1 UNK 0.0685 18 H3 -2.4264 8.7031 1.1630 H 1 UNK 0.1318 @BOND 1 14 13 2 2 13 12 1 3 13 9 am 4 12 11 1 5 8 2 1 6 2 3 ar 7 2 1 ar 8 3 4 ar 9 1 6 ar 10 4 7 1 11 4 5 ar 12 6 5 ar 13 5 9 1 14 9 10 1 15 11 10 2 16 1 15 1 17 3 16 1 18 6 17 1 19 11 18 1 @MOLECULE FDBF06362 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0020 1.4050 0.0160 C.ar 1 UNK -0.0613 2 C1 0.3070 0.5240 1.0370 C.ar 1 UNK -0.0555 3 C2 1.5100 -0.1540 1.0240 C.ar 1 UNK 0.0119 4 C3 2.4100 0.0490 -0.0150 C.ar 1 UNK 0.2367 5 C4 2.0950 0.9340 -1.0380 C.ar 1 UNK 0.0119 6 C5 0.8910 1.6090 -1.0200 C.ar 1 UNK -0.0555 7 N 3.6290 -0.6370 -0.0310 N.am 1 UNK 0.0189 8 N1 4.8200 0.0700 -0.2270 N.2 1 UNK -0.0034 9 C6 5.9710 -0.5430 -0.2410 C.2 1 UNK 0.0955 10 C7 6.0380 -1.9410 -0.0690 C.2 1 UNK -0.0140 11 C8 4.8710 -2.6580 0.1210 C.2 1 UNK 0.1362 12 C9 3.6460 -1.9740 0.1380 C.2 1 UNK 0.4522 13 O 2.6020 -2.5860 0.3030 O.2 1 UNK -0.2105 14 Br 4.9260 -4.5340 0.3540 Br 1 UNK -0.0396 15 H -0.9012 1.9112 0.0276 H 1 UNK 0.0618 16 H1 -0.3617 0.3735 1.8085 H 1 UNK 0.0620 17 H2 1.7405 -0.8111 1.7856 H 1 UNK 0.0684 18 H3 2.7609 1.0869 -1.8114 H 1 UNK 0.0684 19 H4 0.6571 2.2664 -1.7803 H 1 UNK 0.0620 20 H5 6.8386 -0.0014 -0.3789 H 1 UNK 0.0890 21 H6 6.9496 -2.4245 -0.0848 H 1 UNK 0.0649 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 9 8 2 5 9 10 1 6 8 7 1 7 10 11 2 8 7 4 1 9 7 12 am 10 4 3 ar 11 1 2 ar 12 11 12 1 13 11 14 1 14 12 13 2 15 3 2 ar 16 1 15 1 17 2 16 1 18 3 17 1 19 5 18 1 20 6 19 1 21 9 20 1 22 10 21 1 @MOLECULE FDBF06363 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.6290 -0.6370 -0.0310 N.am 1 UNK -0.0442 2 N1 4.8200 0.0700 -0.2270 N.2 1 UNK 0.0186 3 C 5.9710 -0.5430 -0.2410 C.2 1 UNK 0.0838 4 C1 6.0380 -1.9410 -0.0690 C.2 1 UNK -0.0165 5 C2 4.8710 -2.6580 0.1210 C.2 1 UNK 0.1353 6 C3 3.6460 -1.9740 0.1380 C.2 1 UNK 0.4428 7 O 2.6020 -2.5860 0.3030 O.2 1 UNK -0.2112 8 Br 4.9260 -4.5340 0.3540 Br 1 UNK -0.0396 9 H 2.7713 -0.1539 -0.0164 H 1 UNK 0.4802 10 H1 6.8386 -0.0014 -0.3789 H 1 UNK 0.0861 11 H2 6.9496 -2.4245 -0.0848 H 1 UNK 0.0647 @BOND 1 1 2 1 2 1 6 am 3 2 3 2 4 3 4 1 5 4 5 2 6 5 6 1 7 5 8 1 8 6 7 2 9 1 9 1 10 3 10 1 11 4 11 1 @MOLECULE FDBF06364 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7740 -4.7300 4.0130 C.ar 1 UNK -0.0478 2 C1 2.1740 -4.4300 2.7100 C.ar 1 UNK 0.0590 3 C2 3.4770 -4.7240 2.3010 C.ar 1 UNK -0.0478 4 C3 4.3550 -5.3180 3.1830 C.ar 1 UNK -0.0610 5 C4 3.9500 -5.6180 4.4710 C.ar 1 UNK -0.0617 6 C5 2.6630 -5.3240 4.8850 C.ar 1 UNK -0.0610 7 C6 1.2280 -3.7930 1.7710 C.2 1 UNK 0.3396 8 O 0.1350 -3.4330 2.1610 O.2 1 UNK -0.2449 9 O1 1.5760 -3.6130 0.4820 O.3 1 UNK -0.4532 10 C7 0.6440 -2.8810 -0.3560 C.3 1 UNK 0.1496 11 C8 0.7650 -3.2110 -1.8560 C.3 1 UNK 0.0870 12 O2 1.6910 -2.1060 -1.9080 O.3 1 UNK -0.3723 13 C9 1.1290 -1.4710 -0.7420 C.3 1 UNK 0.0870 14 H 0.8152 -4.5080 4.3236 H 1 UNK 0.0626 15 H1 3.7817 -4.4973 1.3414 H 1 UNK 0.0626 16 H2 5.3168 -5.5393 2.8812 H 1 UNK 0.0618 17 H3 4.6111 -6.0634 5.1265 H 1 UNK 0.0618 18 H4 2.3675 -5.5494 5.8477 H 1 UNK 0.0618 19 H5 -0.2519 -3.0514 0.2037 H 1 UNK 0.0781 20 H6 1.1884 -4.1685 -2.0772 H 1 UNK 0.0597 21 H7 -0.0839 -3.2865 -2.5030 H 1 UNK 0.0597 22 H8 0.3520 -0.7629 -0.9414 H 1 UNK 0.0597 23 H9 1.7057 -0.8564 -0.0828 H 1 UNK 0.0597 @BOND 1 12 11 1 2 12 13 1 3 11 10 1 4 13 10 1 5 10 9 1 6 9 7 1 7 7 8 2 8 7 2 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 1 14 1 16 3 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 10 19 1 21 11 20 1 22 11 21 1 23 13 22 1 24 13 23 1 @MOLECULE FDBF06365 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6440 -2.8810 -0.3560 C.3 1 UNK -0.0059 2 C1 0.7650 -3.2110 -1.8560 C.3 1 UNK 0.0497 3 O 1.6910 -2.1060 -1.9080 O.3 1 UNK -0.3796 4 C2 1.1290 -1.4710 -0.7420 C.3 1 UNK 0.0497 5 H 1.3058 -3.4281 0.2824 H 1 UNK 0.0310 6 H1 -0.2540 -3.0496 0.2009 H 1 UNK 0.0310 7 H2 -0.1323 -3.0781 -2.4236 H 1 UNK 0.0560 8 H3 1.0086 -4.1886 -2.2164 H 1 UNK 0.0560 9 H4 1.8430 -1.0380 -0.0729 H 1 UNK 0.0560 10 H5 0.4718 -0.6287 -0.8015 H 1 UNK 0.0560 @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 4 9 1 10 4 10 1 @MOLECULE FDBF06366 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5910 0.7010 1.1070 C.3 1 UNK -0.0063 2 C1 -1.9020 -0.6080 0.8170 C.2 1 UNK 0.1048 3 O -0.5890 -0.6310 0.5130 O.2 1 UNK -0.4775 4 C2 0.1780 -1.7860 0.9480 C.3 1 UNK 0.1525 5 N -0.5330 -3.0180 0.5960 N.pl3 1 UNK -0.3294 6 C3 -1.8840 -3.0340 0.6140 C.2 1 UNK -0.0723 7 C4 -2.6010 -1.7720 0.8560 C.2 1 UNK 0.0199 8 O1 -2.4950 -4.0710 0.4350 O.3 1 UNK -0.8174 9 C5 -4.0570 -1.7710 1.1350 C.ar 1 UNK -0.0145 10 C6 -4.9410 -1.1750 0.2360 C.ar 1 UNK -0.0539 11 C7 -6.2960 -1.1810 0.4990 C.ar 1 UNK -0.0612 12 C8 -6.7760 -1.7680 1.6560 C.ar 1 UNK -0.0617 13 C9 -5.9030 -2.3560 2.5530 C.ar 1 UNK -0.0612 14 C10 -4.5470 -2.3610 2.2990 C.ar 1 UNK -0.0539 15 H -1.8846 1.5008 1.0290 H 1 UNK 0.0308 16 H1 -2.9969 0.6788 2.0968 H 1 UNK 0.0308 17 H2 -3.3807 0.8525 0.4010 H 1 UNK 0.0308 18 H3 0.3116 -1.7442 2.0088 H 1 UNK 0.0911 19 H4 1.1317 -1.7787 0.4629 H 1 UNK 0.0911 20 H5 -0.0304 -3.8275 0.3484 H 1 UNK 0.1477 21 H6 -4.5829 -0.7305 -0.6238 H 1 UNK 0.0624 22 H7 -6.9522 -0.7468 -0.1687 H 1 UNK 0.0618 23 H8 -7.7895 -1.7671 1.8505 H 1 UNK 0.0618 24 H9 -6.2668 -2.7922 3.4146 H 1 UNK 0.0618 25 H10 -3.8969 -2.8005 2.9692 H 1 UNK 0.0624 @BOND 1 10 11 ar 2 10 9 ar 3 8 6 0 4 11 12 ar 5 3 2 2 6 3 4 1 7 5 6 1 8 5 4 1 9 6 7 2 10 2 7 0 11 2 1 1 12 7 9 1 13 9 14 ar 14 12 13 ar 15 14 13 ar 16 1 15 1 17 1 16 1 18 1 17 1 19 4 18 1 20 4 19 1 21 5 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 @MOLECULE FDBF06367 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2140 -4.2230 0.2280 C.3 1 UNK 0.0194 2 C1 1.7100 -3.9060 0.1990 C.3 1 UNK -0.0467 3 C2 -0.0540 -5.3240 1.2570 C.3 1 UNK -0.0467 4 C3 -2.5910 0.7010 1.1070 C.3 1 UNK -0.0069 5 C4 -1.9020 -0.6080 0.8170 C.2 1 UNK 0.0972 6 O -0.5890 -0.6310 0.5130 O.2 1 UNK -0.4779 7 C5 0.1780 -1.7860 0.9480 C.3 1 UNK 0.1551 8 N -0.5330 -3.0180 0.5960 N.pl3 1 UNK -0.3135 9 C6 -1.8840 -3.0340 0.6140 C.2 1 UNK -0.0767 10 C7 -2.6010 -1.7720 0.8560 C.2 1 UNK -0.0236 11 O1 -2.4950 -4.0710 0.4350 O.3 1 UNK -0.8177 12 H -0.0994 -4.5553 -0.7396 H 1 UNK 0.0495 13 H1 2.0230 -3.5738 1.1668 H 1 UNK 0.0247 14 H2 1.8976 -3.1363 -0.5203 H 1 UNK 0.0247 15 H3 2.2559 -4.7861 -0.0698 H 1 UNK 0.0247 16 H4 0.2594 -4.9918 2.2246 H 1 UNK 0.0247 17 H5 0.4918 -6.2041 0.9880 H 1 UNK 0.0247 18 H6 -1.1006 -5.5457 1.2777 H 1 UNK 0.0247 19 H7 -1.8846 1.5008 1.0290 H 1 UNK 0.0307 20 H8 -2.9969 0.6788 2.0968 H 1 UNK 0.0307 21 H9 -3.3807 0.8525 0.4010 H 1 UNK 0.0307 22 H10 0.3116 -1.7442 2.0088 H 1 UNK 0.0913 23 H11 1.1317 -1.7787 0.4629 H 1 UNK 0.0913 24 H12 -3.6143 -1.7713 1.0514 H 1 UNK 0.0653 @BOND 1 2 1 1 2 1 8 1 3 1 3 1 4 11 9 0 5 6 5 2 6 6 7 1 7 8 9 1 8 8 7 1 9 9 10 2 10 5 10 0 11 5 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 3 18 1 19 4 19 1 20 4 20 1 21 4 21 1 22 7 22 1 23 7 23 1 24 10 24 1 @MOLECULE FDBF06368 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2140 -4.2230 0.2280 C.3 1 UNK 0.0194 2 C1 1.7100 -3.9060 0.1990 C.3 1 UNK -0.0467 3 C2 -0.0540 -5.3240 1.2570 C.3 1 UNK -0.0467 4 C3 -2.5910 0.7010 1.1070 C.3 1 UNK -0.0063 5 C4 -1.9020 -0.6080 0.8170 C.2 1 UNK 0.1048 6 O -0.5890 -0.6310 0.5130 O.2 1 UNK -0.4773 7 C5 0.1780 -1.7860 0.9480 C.3 1 UNK 0.1551 8 N -0.5330 -3.0180 0.5960 N.pl3 1 UNK -0.3129 9 C6 -1.8840 -3.0340 0.6140 C.2 1 UNK -0.0688 10 C7 -2.6010 -1.7720 0.8560 C.2 1 UNK 0.0202 11 O1 -2.4950 -4.0710 0.4350 O.3 1 UNK -0.8173 12 C8 -4.0570 -1.7710 1.1350 C.ar 1 UNK -0.0145 13 C9 -4.9410 -1.1750 0.2360 C.ar 1 UNK -0.0539 14 C10 -6.2960 -1.1810 0.4990 C.ar 1 UNK -0.0612 15 C11 -6.7760 -1.7680 1.6560 C.ar 1 UNK -0.0617 16 C12 -5.9030 -2.3560 2.5530 C.ar 1 UNK -0.0612 17 C13 -4.5470 -2.3610 2.2990 C.ar 1 UNK -0.0539 18 H -0.0994 -4.5553 -0.7396 H 1 UNK 0.0495 19 H1 2.0230 -3.5738 1.1668 H 1 UNK 0.0247 20 H2 1.8976 -3.1363 -0.5203 H 1 UNK 0.0247 21 H3 2.2559 -4.7861 -0.0698 H 1 UNK 0.0247 22 H4 0.2594 -4.9918 2.2246 H 1 UNK 0.0247 23 H5 0.4918 -6.2041 0.9880 H 1 UNK 0.0247 24 H6 -1.1006 -5.5457 1.2777 H 1 UNK 0.0247 25 H7 -1.8846 1.5008 1.0290 H 1 UNK 0.0308 26 H8 -2.9969 0.6788 2.0968 H 1 UNK 0.0308 27 H9 -3.3807 0.8525 0.4010 H 1 UNK 0.0308 28 H10 0.3116 -1.7442 2.0088 H 1 UNK 0.0913 29 H11 1.1317 -1.7787 0.4629 H 1 UNK 0.0913 30 H12 -4.5829 -0.7305 -0.6238 H 1 UNK 0.0624 31 H13 -6.9522 -0.7468 -0.1687 H 1 UNK 0.0618 32 H14 -7.7895 -1.7671 1.8505 H 1 UNK 0.0618 33 H15 -6.2668 -2.7922 3.4146 H 1 UNK 0.0618 34 H16 -3.8969 -2.8005 2.9692 H 1 UNK 0.0624 @BOND 1 2 1 1 2 1 8 1 3 1 3 1 4 13 14 ar 5 13 12 ar 6 11 9 0 7 14 15 ar 8 6 5 2 9 6 7 1 10 8 9 1 11 8 7 1 12 9 10 2 13 5 10 0 14 5 4 1 15 10 12 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 4 27 1 29 7 28 1 30 7 29 1 31 13 30 1 32 14 31 1 33 15 32 1 34 16 33 1 35 17 34 1 @MOLECULE FDBF06369 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5910 0.7010 1.1070 C.3 1 UNK -0.0069 2 C1 -1.9020 -0.6080 0.8170 C.2 1 UNK 0.0971 3 O -0.5890 -0.6310 0.5130 O.2 1 UNK -0.4781 4 C2 0.1780 -1.7860 0.9480 C.3 1 UNK 0.1525 5 N -0.5330 -3.0180 0.5960 N.pl3 1 UNK -0.3300 6 C3 -1.8840 -3.0340 0.6140 C.2 1 UNK -0.0803 7 C4 -2.6010 -1.7720 0.8560 C.2 1 UNK -0.0238 8 O1 -2.4950 -4.0710 0.4350 O.3 1 UNK -0.8179 9 H -1.8846 1.5008 1.0290 H 1 UNK 0.0307 10 H1 -2.9969 0.6788 2.0968 H 1 UNK 0.0307 11 H2 -3.3807 0.8525 0.4010 H 1 UNK 0.0307 12 H3 0.3116 -1.7442 2.0088 H 1 UNK 0.0911 13 H4 1.1317 -1.7787 0.4629 H 1 UNK 0.0911 14 H5 -0.0304 -3.8275 0.3484 H 1 UNK 0.1477 15 H6 -3.6143 -1.7713 1.0514 H 1 UNK 0.0653 @BOND 1 1 2 1 2 2 3 2 3 2 7 0 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 2 8 6 8 0 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 7 15 1 @MOLECULE FDBF06370 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.4710 -2.5260 2.4200 N.am 1 UNK -0.3094 2 C 2.8020 -2.7320 2.3730 C.2 1 UNK 0.2714 3 O 3.4150 -2.5160 1.3450 O.2 1 UNK -0.2630 4 S 3.6550 -3.3160 3.8000 S.3 1 UNK -0.0711 5 C1 0.7630 -2.0410 1.2330 C.3 1 UNK 0.0008 6 C2 5.3420 -3.3940 3.1490 C.3 1 UNK -0.0093 7 H 0.9747 -2.7015 3.2519 H 1 UNK 0.1492 8 H1 1.4595 -1.9082 0.4317 H 1 UNK 0.0426 9 H2 0.2927 -1.1060 1.4554 H 1 UNK 0.0426 10 H3 0.0195 -2.7545 0.9448 H 1 UNK 0.0426 11 H4 6.0040 -3.7412 3.9146 H 1 UNK 0.0345 12 H5 5.6464 -2.4193 2.8294 H 1 UNK 0.0345 13 H6 5.3729 -4.0676 2.3182 H 1 UNK 0.0345 @BOND 1 5 1 1 2 3 2 2 3 2 1 am 4 2 4 1 5 6 4 1 6 1 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 FDBF06371 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.4710 -2.5260 2.4200 N.am 1 UNK -0.2961 2 C 2.8020 -2.7320 2.3730 C.2 1 UNK 0.2712 3 O 3.4150 -2.5160 1.3450 O.2 1 UNK -0.2630 4 S 3.6550 -3.3160 3.8000 S.3 1 UNK -0.0849 5 C1 0.7630 -2.0410 1.2330 C.3 1 UNK 0.0039 6 C2 0.7330 -2.7870 3.6580 C.3 1 UNK 0.0123 7 C3 0.2500 -4.2390 3.6680 C.3 1 UNK -0.0493 8 H 4.9784 -3.4470 3.5151 H 1 UNK 0.1115 9 H1 1.4595 -1.9083 0.4316 H 1 UNK 0.0429 10 H2 0.2928 -1.1059 1.4554 H 1 UNK 0.0429 11 H3 0.0195 -2.7545 0.9449 H 1 UNK 0.0429 12 H4 -0.1099 -2.1304 3.7159 H 1 UNK 0.0462 13 H5 1.3746 -2.6189 4.4977 H 1 UNK 0.0462 14 H6 -0.3916 -4.4072 2.8284 H 1 UNK 0.0245 15 H7 -0.2889 -4.4294 4.5725 H 1 UNK 0.0245 16 H8 1.0928 -4.8957 3.6101 H 1 UNK 0.0245 @BOND 1 5 1 1 2 3 2 2 3 2 1 am 4 2 4 1 5 1 6 1 6 6 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 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF06372 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.4710 -2.5260 2.4200 N.am 1 UNK -0.2959 2 C 2.8020 -2.7320 2.3730 C.2 1 UNK 0.2740 3 O 3.4150 -2.5160 1.3450 O.2 1 UNK -0.2628 4 S 3.6550 -3.3160 3.8000 S.3 1 UNK -0.0709 5 C1 0.7630 -2.0410 1.2330 C.3 1 UNK 0.0039 6 C2 5.3420 -3.3940 3.1490 C.3 1 UNK -0.0093 7 C3 0.7330 -2.7870 3.6580 C.3 1 UNK 0.0123 8 C4 0.2500 -4.2390 3.6680 C.3 1 UNK -0.0493 9 H 1.4595 -1.9083 0.4316 H 1 UNK 0.0429 10 H1 0.2928 -1.1059 1.4554 H 1 UNK 0.0429 11 H2 0.0195 -2.7545 0.9449 H 1 UNK 0.0429 12 H3 6.0040 -3.7412 3.9146 H 1 UNK 0.0345 13 H4 5.6464 -2.4193 2.8294 H 1 UNK 0.0345 14 H5 5.3729 -4.0676 2.3182 H 1 UNK 0.0345 15 H6 -0.1099 -2.1304 3.7159 H 1 UNK 0.0462 16 H7 1.3746 -2.6189 4.4977 H 1 UNK 0.0462 17 H8 -0.3916 -4.4072 2.8284 H 1 UNK 0.0245 18 H9 -0.2889 -4.4294 4.5725 H 1 UNK 0.0245 19 H10 1.0928 -4.8957 3.6101 H 1 UNK 0.0245 @BOND 1 5 1 1 2 3 2 2 3 2 1 am 4 2 4 1 5 1 7 1 6 6 4 1 7 7 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 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF06373 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.4710 -2.5260 2.4200 N.am 1 UNK -0.3094 2 C 2.8020 -2.7320 2.3730 C.2 1 UNK 0.2717 3 O 3.4150 -2.5160 1.3450 O.2 1 UNK -0.2630 4 S 3.6550 -3.3160 3.8000 S.3 1 UNK -0.0677 5 C1 0.7630 -2.0410 1.2330 C.3 1 UNK 0.0008 6 C2 6.2880 -3.8910 4.2440 C.3 1 UNK -0.0464 7 C3 7.7140 -3.9570 3.6930 C.3 1 UNK -0.0645 8 C4 5.3420 -3.3940 3.1490 C.3 1 UNK 0.0022 9 H 0.9747 -2.7015 3.2519 H 1 UNK 0.1492 10 H1 1.4595 -1.9082 0.4317 H 1 UNK 0.0426 11 H2 0.2927 -1.1060 1.4554 H 1 UNK 0.0426 12 H3 0.0195 -2.7545 0.9448 H 1 UNK 0.0426 13 H4 5.9834 -4.8657 4.5635 H 1 UNK 0.0271 14 H5 6.2571 -3.2180 5.0753 H 1 UNK 0.0271 15 H6 7.7444 -4.6301 2.8618 H 1 UNK 0.0230 16 H7 8.3762 -4.3049 4.4581 H 1 UNK 0.0230 17 H8 8.0185 -2.9822 3.3739 H 1 UNK 0.0230 18 H9 5.6466 -2.4192 2.8297 H 1 UNK 0.0381 19 H10 5.3731 -4.0671 2.3178 H 1 UNK 0.0381 @BOND 1 5 1 1 2 3 2 2 3 2 1 am 4 2 4 1 5 8 4 1 6 8 6 1 7 7 6 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 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF06374 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2130 -6.0740 -3.8000 C.3 1 UNK -0.0132 2 C1 2.9180 -6.5600 -5.0400 C.2 1 UNK 0.0417 3 O 3.3590 -5.7640 -5.8350 O.co2 1 UNK -0.5498 4 O1 3.0570 -7.8770 -5.2600 O.co2 1 UNK -0.5498 5 C2 1.4760 -4.0510 -2.5320 C.3 1 UNK -0.0556 6 C3 2.1920 -4.5440 -3.7910 C.3 1 UNK -0.0482 7 C4 1.4550 -2.5210 -2.5240 C.3 1 UNK -0.0653 8 H 2.7308 -6.4286 -2.9333 H 1 UNK 0.0325 9 H1 1.2091 -6.4443 -3.7925 H 1 UNK 0.0325 10 H2 1.9938 -4.4052 -1.6652 H 1 UNK 0.0263 11 H3 0.4723 -4.4218 -2.5239 H 1 UNK 0.0263 12 H4 1.6743 -4.1893 -4.6577 H 1 UNK 0.0269 13 H5 3.1958 -4.1735 -3.7985 H 1 UNK 0.0269 14 H6 2.4588 -2.1505 -2.5321 H 1 UNK 0.0230 15 H7 0.9545 -2.1758 -1.6435 H 1 UNK 0.0230 16 H8 0.9370 -2.1669 -3.3907 H 1 UNK 0.0230 @BOND 1 3 2 ar 2 4 2 ar 3 2 1 1 4 1 6 1 5 6 5 1 6 5 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 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF06375 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3270 -2.3540 1.9100 C.3 1 UNK -0.0126 2 C1 3.8440 -2.1990 2.0370 C.3 1 UNK -0.0602 3 N 2.0680 -0.1590 0.8570 N.4 1 UNK 0.2207 4 C2 -0.5180 0.2060 2.2840 C.3 1 UNK -0.0602 5 C3 0.1430 -1.1450 2.0040 C.3 1 UNK -0.0126 6 C4 1.6630 -0.9790 2.0060 C.3 1 UNK -0.0249 7 H 2.0919 -2.7982 0.9654 H 1 UNK 0.0317 8 H1 1.9656 -2.9800 2.6989 H 1 UNK 0.0317 9 H2 4.2058 -1.5730 1.2482 H 1 UNK 0.0232 10 H3 4.3077 -3.1610 1.9701 H 1 UNK 0.0232 11 H4 4.0793 -1.7546 2.9815 H 1 UNK 0.0232 12 H5 3.0820 -0.0485 0.8587 H 1 UNK 0.1997 13 H6 1.6260 0.7580 0.9211 H 1 UNK 0.1997 14 H7 1.7773 -0.6169 -0.0068 H 1 UNK 0.1997 15 H8 -1.5817 0.0898 2.2826 H 1 UNK 0.0232 16 H9 -0.2347 0.9057 1.5257 H 1 UNK 0.0232 17 H10 -0.2000 0.5674 3.2396 H 1 UNK 0.0232 18 H11 -0.1404 -1.8447 2.7623 H 1 UNK 0.0317 19 H12 -0.1750 -1.5064 1.0484 H 1 UNK 0.0317 20 H13 1.9674 -0.4984 2.9122 H 1 UNK 0.0850 @BOND 1 3 6 1 2 1 6 1 3 1 2 1 4 5 6 1 5 5 4 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 4 16 1 16 4 17 1 17 5 18 1 18 5 19 1 19 6 20 1 @MOLECULE FDBF06378 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5450 -6.9450 -0.5480 C.ar 1 UNK -0.0083 2 C1 -3.8180 -7.0390 -0.0050 C.ar 1 UNK 0.1206 3 C2 -4.9120 -7.2300 -0.8370 C.ar 1 UNK -0.0199 4 C3 -4.7300 -7.3370 -2.2020 C.ar 1 UNK -0.0578 5 C4 -3.4590 -7.2490 -2.7400 C.ar 1 UNK -0.0499 6 C5 -2.3680 -7.0530 -1.9140 C.ar 1 UNK 0.0583 7 C6 -5.3340 -7.0290 1.8260 C.3 1 UNK 0.0788 8 O -3.9940 -6.9340 1.3380 O.3 1 UNK -0.4951 9 C7 -0.9850 -6.9580 -2.5040 C.3 1 UNK 0.4175 10 F -1.0740 -6.9350 -3.9000 F 1 UNK -0.1659 11 F1 -0.3670 -5.7840 -2.0580 F 1 UNK -0.1659 12 F2 -0.2290 -8.0640 -2.1030 F 1 UNK -0.1659 13 H -1.7307 -6.7945 0.0679 H 1 UNK 0.0660 14 H1 -5.8610 -7.2921 -0.4362 H 1 UNK 0.0654 15 H2 -5.5430 -7.4827 -2.8208 H 1 UNK 0.0619 16 H3 -3.3248 -7.3298 -3.7600 H 1 UNK 0.0623 17 H4 -5.3333 -6.9311 2.8915 H 1 UNK 0.0660 18 H5 -5.7456 -7.9789 1.5554 H 1 UNK 0.0660 19 H6 -5.9262 -6.2482 1.3964 H 1 UNK 0.0660 @BOND 1 10 9 1 2 5 4 ar 3 5 6 ar 4 9 12 1 5 9 11 1 6 9 6 1 7 4 3 ar 8 6 1 ar 9 3 2 ar 10 1 2 ar 11 2 8 1 12 8 7 1 13 1 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 @MOLECULE FDBF06379 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5450 -6.9450 -0.5480 C.ar 1 UNK -0.0199 2 C1 -3.8180 -7.0390 -0.0050 C.ar 1 UNK 0.1208 3 C2 -4.9120 -7.2300 -0.8370 C.ar 1 UNK -0.0199 4 C3 -4.7300 -7.3370 -2.2020 C.ar 1 UNK -0.0583 5 C4 -3.4590 -7.2490 -2.7400 C.ar 1 UNK -0.0615 6 C5 -2.3680 -7.0530 -1.9140 C.ar 1 UNK -0.0583 7 C6 -5.3340 -7.0290 1.8260 C.3 1 UNK 0.1497 8 O -3.9940 -6.9340 1.3380 O.3 1 UNK -0.4864 9 C7 -5.3330 -6.8880 3.3500 C.3 1 UNK 0.2726 10 F -4.5580 -7.9090 3.9120 F 1 UNK -0.2056 11 F1 -4.7950 -5.6460 3.7030 F 1 UNK -0.2056 12 H -1.7307 -6.7945 0.0679 H 1 UNK 0.0654 13 H1 -5.8610 -7.2921 -0.4362 H 1 UNK 0.0654 14 H2 -5.5430 -7.4827 -2.8208 H 1 UNK 0.0619 15 H3 -3.3248 -7.3298 -3.7600 H 1 UNK 0.0618 16 H4 -1.4206 -6.9873 -2.3180 H 1 UNK 0.0619 17 H5 -5.7454 -7.9791 1.5560 H 1 UNK 0.0754 18 H6 -5.9264 -6.2486 1.3959 H 1 UNK 0.0754 19 H7 -6.3361 -6.9589 3.7157 H 1 UNK 0.1054 @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 2 8 1 8 8 7 1 9 7 9 1 10 9 11 1 11 9 10 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 7 18 1 19 9 19 1 @MOLECULE FDBF06381 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9290 -1.9010 1.1500 C.3 1 UNK 0.0215 2 C1 1.4860 -2.8590 0.0950 C.3 1 UNK -0.0570 3 C2 1.4130 -2.3200 2.5140 C.2 1 UNK 0.2169 4 N 2.5140 -3.0000 2.6320 N.am 1 UNK -0.2855 5 O 0.7040 -1.9890 3.6120 O.2 1 UNK -0.2755 6 C3 2.8890 -3.4910 3.8580 C.ar 1 UNK 0.0348 7 C4 4.1350 -3.1640 4.3920 C.ar 1 UNK -0.0219 8 C5 4.5040 -3.6580 5.6280 C.ar 1 UNK 0.0456 9 C6 3.6440 -4.4850 6.3310 C.ar 1 UNK -0.0320 10 C7 2.4090 -4.8170 5.8030 C.ar 1 UNK -0.0557 11 C8 2.0270 -4.3250 4.5720 C.ar 1 UNK -0.0401 12 Cl 6.0510 -3.2470 6.2990 Cl 1 UNK -0.0832 13 C9 4.0550 -5.0260 7.6760 C.3 1 UNK -0.0383 14 H -0.1404 -1.9279 1.1272 H 1 UNK 0.0356 15 H1 1.2652 -0.9067 0.9420 H 1 UNK 0.0356 16 H2 1.1498 -3.8533 0.3031 H 1 UNK 0.0234 17 H3 2.5554 -2.8320 0.1178 H 1 UNK 0.0234 18 H4 1.1423 -2.5617 -0.8737 H 1 UNK 0.0234 19 H5 3.0791 -3.1630 1.8425 H 1 UNK 0.1548 20 H6 4.7798 -2.5544 3.8650 H 1 UNK 0.0651 21 H7 1.7722 -5.4340 6.3311 H 1 UNK 0.0621 22 H8 1.1053 -4.5732 4.1796 H 1 UNK 0.0636 23 H9 5.0327 -4.6669 7.9213 H 1 UNK 0.0278 24 H10 4.0659 -6.0954 7.6421 H 1 UNK 0.0278 25 H11 3.3583 -4.6998 8.4197 H 1 UNK 0.0278 @BOND 1 2 1 1 2 1 3 1 3 3 4 am 4 3 5 2 5 4 6 1 6 6 7 ar 7 6 11 ar 8 7 8 ar 9 11 10 ar 10 8 12 1 11 8 9 ar 12 10 9 ar 13 9 13 1 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 7 20 1 21 10 21 1 22 11 22 1 23 13 23 1 24 13 24 1 25 13 25 1 @MOLECULE FDBF06382 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0930 -3.5890 3.3310 C.ar 1 UNK 0.0827 2 C1 -1.0970 -4.2390 3.6380 C.ar 1 UNK 0.1466 3 C2 -1.0700 -5.4890 4.2300 C.ar 1 UNK -0.0062 4 C3 0.1400 -6.0880 4.5280 C.ar 1 UNK 0.0438 5 C4 1.3310 -5.4400 4.2280 C.ar 1 UNK -0.0414 6 C5 1.3070 -4.1900 3.6300 C.ar 1 UNK -0.0355 7 Cl 0.1710 -7.6540 5.2780 Cl 1 UNK -0.0834 8 F -2.2800 -3.6550 3.3480 F 1 UNK -0.2035 9 C6 -0.0130 1.5790 0.1360 C.3 1 UNK -0.0401 10 C7 0.0080 0.0720 0.1020 C.2 1 UNK -0.0281 11 C8 0.0260 -0.6220 1.2440 C.2 1 UNK 0.1943 12 O 0.0300 -0.1220 2.5110 O.3 1 UNK -0.4056 13 C9 0.0480 -1.1480 3.3740 C.2 1 UNK 0.4196 14 N 0.0660 -2.3240 2.7250 N.am 1 UNK -0.1660 15 C10 0.0540 -2.0910 1.3960 C.2 1 UNK 0.2953 16 O1 0.0640 -2.9200 0.5060 O.2 1 UNK -0.2657 17 O2 0.0530 -1.0300 4.5840 O.2 1 UNK -0.2250 18 C11 0.0070 -0.6520 -1.2200 C.3 1 UNK -0.0401 19 H -1.9537 -5.9748 4.4494 H 1 UNK 0.0661 20 H1 2.2333 -5.8889 4.4502 H 1 UNK 0.0633 21 H2 2.1913 -3.7068 3.4074 H 1 UNK 0.0638 22 H3 -0.0255 1.9582 -0.8645 H 1 UNK 0.0276 23 H4 0.8594 1.9365 0.6420 H 1 UNK 0.0276 24 H5 -0.8877 1.9119 0.6546 H 1 UNK 0.0276 25 H6 -0.0085 0.0614 -2.0173 H 1 UNK 0.0276 26 H7 -0.8591 -1.2770 -1.2837 H 1 UNK 0.0276 27 H8 0.8880 -1.2543 -1.2974 H 1 UNK 0.0276 @BOND 1 18 10 1 2 10 9 1 3 10 11 2 4 16 15 2 5 11 15 1 6 11 12 1 7 15 14 am 8 12 13 1 9 14 1 1 10 14 13 am 11 1 6 ar 12 1 2 ar 13 8 2 1 14 13 17 2 15 6 5 ar 16 2 3 ar 17 5 4 ar 18 3 4 ar 19 4 7 1 20 3 19 1 21 5 20 1 22 6 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 18 25 1 27 18 26 1 28 18 27 1 @MOLECULE FDBF06383 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7030 -5.3660 4.0730 C.3 1 UNK 0.0553 2 C1 4.8610 -6.3720 3.9150 C.3 1 UNK -0.0269 3 C2 6.1370 -5.6500 4.3800 C.3 1 UNK -0.0506 4 C3 5.7100 -4.2300 4.8050 C.3 1 UNK -0.0506 5 C4 4.2070 -4.3720 5.1490 C.3 1 UNK -0.0269 6 O 2.5200 -6.0310 4.5210 O.3 1 UNK -0.3918 7 H 3.4504 -4.8822 3.1526 H 1 UNK 0.0593 8 H1 4.9563 -6.6674 2.8910 H 1 UNK 0.0290 9 H2 4.6857 -7.2558 4.4921 H 1 UNK 0.0290 10 H3 6.8447 -5.5985 3.5791 H 1 UNK 0.0266 11 H4 6.6021 -6.1718 5.1902 H 1 UNK 0.0266 12 H5 5.8518 -3.5353 4.0036 H 1 UNK 0.0266 13 H6 6.2851 -3.8580 5.6271 H 1 UNK 0.0266 14 H7 4.0725 -4.7685 6.1337 H 1 UNK 0.0290 15 H8 3.6810 -3.4402 5.1455 H 1 UNK 0.0290 16 H9 2.7023 -6.4864 5.3578 H 1 UNK 0.2098 @BOND 1 2 1 1 2 2 3 1 3 1 6 1 4 1 5 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 FDBF06384 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0130 1.5790 0.1360 C.3 1 UNK -0.0401 2 C1 0.0080 0.0720 0.1020 C.2 1 UNK -0.0281 3 C2 0.0260 -0.6220 1.2440 C.2 1 UNK 0.1938 4 O 0.0300 -0.1220 2.5110 O.3 1 UNK -0.4060 5 C3 0.0480 -1.1480 3.3740 C.2 1 UNK 0.4124 6 N 0.0660 -2.3240 2.7250 N.am 1 UNK -0.2147 7 C4 0.0540 -2.0910 1.3960 C.2 1 UNK 0.2882 8 O1 0.0640 -2.9200 0.5060 O.2 1 UNK -0.2663 9 O2 0.0530 -1.0300 4.5840 O.2 1 UNK -0.2256 10 C5 0.0070 -0.6520 -1.2200 C.3 1 UNK -0.0401 11 H -0.0091 1.9129 1.1526 H 1 UNK 0.0276 12 H1 -0.8959 1.9345 -0.3528 H 1 UNK 0.0276 13 H2 0.8511 1.9592 -0.3676 H 1 UNK 0.0276 14 H3 0.0849 -3.2118 3.1501 H 1 UNK 0.1613 15 H4 -0.0085 0.0614 -2.0173 H 1 UNK 0.0276 16 H5 -0.8591 -1.2770 -1.2837 H 1 UNK 0.0276 17 H6 0.8880 -1.2543 -1.2974 H 1 UNK 0.0276 @BOND 1 1 2 1 2 2 3 2 3 2 10 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 am 8 5 9 2 9 6 7 am 10 7 8 2 11 1 11 1 12 1 12 1 13 1 13 1 14 6 14 1 15 10 15 1 16 10 16 1 17 10 17 1 @MOLECULE FDBF06385 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7030 -5.3660 4.0730 C.3 1 UNK -0.0531 2 C1 4.8610 -6.3720 3.9150 C.3 1 UNK -0.0531 3 C2 6.1370 -5.6500 4.3800 C.3 1 UNK -0.0531 4 C3 5.7100 -4.2300 4.8050 C.3 1 UNK -0.0531 5 C4 4.2070 -4.3720 5.1490 C.3 1 UNK -0.0531 6 H 2.8126 -5.8607 4.4008 H 1 UNK 0.0265 7 H1 3.4528 -4.8813 3.1525 H 1 UNK 0.0265 8 H2 4.9563 -6.6674 2.8910 H 1 UNK 0.0265 9 H3 4.6857 -7.2558 4.4921 H 1 UNK 0.0265 10 H4 6.8447 -5.5985 3.5791 H 1 UNK 0.0265 11 H5 6.6021 -6.1718 5.1902 H 1 UNK 0.0265 12 H6 5.8518 -3.5353 4.0036 H 1 UNK 0.0265 13 H7 6.2851 -3.8580 5.6271 H 1 UNK 0.0265 14 H8 4.0725 -4.7685 6.1337 H 1 UNK 0.0265 15 H9 3.6810 -3.4402 5.1455 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 FDBF06386 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.0210 -2.9650 -2.7240 S.3 1 UNK -0.0684 2 O -0.6790 -4.2000 -2.4740 O.3 1 UNK -0.2765 3 O1 -0.4530 -2.0420 -3.7140 O.3 1 UNK -0.2765 4 C 0.2320 1.4820 0.0070 C.3 1 UNK -0.0397 5 C1 0.1100 -0.0200 0.0040 C.ar 1 UNK -0.0487 6 C2 0.0110 -0.7120 1.2040 C.ar 1 UNK -0.0587 7 C3 -0.1070 -2.0960 1.1960 C.ar 1 UNK -0.0597 8 C4 -0.1150 -2.7800 -0.0030 C.ar 1 UNK -0.0373 9 C5 -0.0100 -2.0880 -1.1960 C.ar 1 UNK 0.0808 10 C6 0.1020 -0.7100 -1.1920 C.ar 1 UNK -0.0344 11 H -0.7098 -4.7212 -3.2915 H 1 UNK 0.2421 12 H1 -0.4753 -2.4818 -4.5783 H 1 UNK 0.2421 13 H2 0.2967 1.8366 -1.0005 H 1 UNK 0.0278 14 H3 1.1132 1.7672 0.5428 H 1 UNK 0.0278 15 H4 -0.6273 1.9087 0.4808 H 1 UNK 0.0278 16 H5 0.0251 -0.1992 2.0995 H 1 UNK 0.0620 17 H6 -0.1886 -2.6125 2.0857 H 1 UNK 0.0618 18 H7 -0.1994 -3.8085 -0.0093 H 1 UNK 0.0636 19 H8 0.1797 -0.1966 -2.0838 H 1 UNK 0.0639 @BOND 1 3 1 1 2 1 2 1 3 1 9 1 4 9 10 ar 5 9 8 ar 6 10 5 ar 7 8 7 ar 8 5 4 1 9 5 6 ar 10 7 6 ar 11 2 11 1 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 8 18 1 19 10 19 1 @MOLECULE FDBF06387 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0200 -0.0160 2.4150 N.pl3 1 UNK -0.2250 2 S 0.7470 -0.6810 3.7460 S.3 1 UNK -0.0061 3 O 0.6300 0.3210 4.7470 O.3 1 UNK -0.2642 4 O1 0.1130 -1.9440 3.8980 O.3 1 UNK -0.2642 5 C 0.2320 1.4820 0.0070 C.3 1 UNK -0.0379 6 C1 0.1100 -0.0200 0.0040 C.ar 1 UNK -0.0281 7 C2 0.0110 -0.7120 1.2040 C.ar 1 UNK 0.0503 8 C3 -0.1070 -2.0960 1.1960 C.ar 1 UNK -0.0391 9 C4 -0.1150 -2.7800 -0.0030 C.ar 1 UNK -0.0600 10 C5 -0.0100 -2.0880 -1.1960 C.ar 1 UNK -0.0614 11 C6 0.1020 -0.7100 -1.1920 C.ar 1 UNK -0.0570 12 H -0.4057 0.8695 2.4772 H 1 UNK 0.1730 13 H1 1.1243 1.1098 4.4742 H 1 UNK 0.2435 14 H2 0.3013 -2.4957 3.1227 H 1 UNK 0.2435 15 H3 0.2967 1.8366 -1.0005 H 1 UNK 0.0278 16 H4 1.1132 1.7672 0.5428 H 1 UNK 0.0278 17 H5 -0.6273 1.9087 0.4808 H 1 UNK 0.0278 18 H6 -0.1886 -2.6125 2.0857 H 1 UNK 0.0636 19 H7 -0.1994 -3.8085 -0.0093 H 1 UNK 0.0618 20 H8 -0.0153 -2.6015 -2.0912 H 1 UNK 0.0618 21 H9 0.1797 -0.1966 -2.0838 H 1 UNK 0.0621 @BOND 1 10 11 ar 2 10 9 ar 3 11 6 ar 4 9 8 ar 5 6 5 1 6 6 7 ar 7 8 7 ar 8 7 1 1 9 1 2 1 10 2 4 1 11 2 3 1 12 1 12 1 13 3 13 1 14 4 14 1 15 5 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 FDBF06388 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.0210 -2.9650 -2.7240 S.O2 1 UNK 0.0251 2 O -0.6790 -4.2000 -2.4740 O.2 1 UNK -0.1643 3 O1 -0.4530 -2.0420 -3.7140 O.2 1 UNK -0.1643 4 C 0.2320 1.4820 0.0070 C.3 1 UNK -0.0397 5 C1 0.1100 -0.0200 0.0040 C.ar 1 UNK -0.0486 6 C2 0.0110 -0.7120 1.2040 C.ar 1 UNK -0.0587 7 C3 -0.1070 -2.0960 1.1960 C.ar 1 UNK -0.0597 8 C4 -0.1150 -2.7800 -0.0030 C.ar 1 UNK -0.0365 9 C5 -0.0100 -2.0880 -1.1960 C.ar 1 UNK 0.0938 10 C6 0.1020 -0.7100 -1.1920 C.ar 1 UNK -0.0335 11 C7 1.6510 -3.3620 -3.1100 C.ar 1 UNK 0.0936 12 C8 2.2000 -4.5510 -2.6680 C.ar 1 UNK -0.0365 13 C9 3.5110 -4.8640 -2.9740 C.ar 1 UNK -0.0599 14 C10 4.2760 -3.9840 -3.7160 C.ar 1 UNK -0.0616 15 C11 3.7300 -2.7920 -4.1540 C.ar 1 UNK -0.0599 16 C12 2.4170 -2.4810 -3.8510 C.ar 1 UNK -0.0365 17 H 0.2967 1.8366 -1.0005 H 1 UNK 0.0278 18 H1 1.1132 1.7672 0.5428 H 1 UNK 0.0278 19 H2 -0.6273 1.9087 0.4808 H 1 UNK 0.0278 20 H3 0.0251 -0.1992 2.0995 H 1 UNK 0.0620 21 H4 -0.1886 -2.6125 2.0857 H 1 UNK 0.0618 22 H5 -0.1994 -3.8085 -0.0093 H 1 UNK 0.0637 23 H6 0.1797 -0.1966 -2.0838 H 1 UNK 0.0639 24 H7 1.6306 -5.2055 -2.1091 H 1 UNK 0.0637 25 H8 3.9185 -5.7545 -2.6485 H 1 UNK 0.0618 26 H9 5.2554 -4.2169 -3.9432 H 1 UNK 0.0618 27 H10 4.3019 -2.1345 -4.7068 H 1 UNK 0.0618 28 H11 2.0088 -1.5913 -4.1780 H 1 UNK 0.0637 @BOND 1 15 16 ar 2 15 14 ar 3 16 11 ar 4 14 13 ar 5 3 1 2 6 11 1 1 7 11 12 ar 8 13 12 ar 9 1 2 2 10 1 9 1 11 9 10 ar 12 9 8 ar 13 10 5 ar 14 8 7 ar 15 5 4 1 16 5 6 ar 17 7 6 ar 18 4 17 1 19 4 18 1 20 4 19 1 21 6 20 1 22 7 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 @MOLECULE FDBF06389 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4810 -0.8930 3.2570 C.3 1 UNK 0.5384 2 F 3.0280 0.3520 2.9300 F 1 UNK -0.1491 3 F1 3.1990 -1.4550 4.3180 F 1 UNK -0.1491 4 F2 2.5510 -1.7400 2.1460 F 1 UNK -0.1491 5 N 0.0200 -0.0160 2.4150 N.pl3 1 UNK -0.2126 6 S 0.7470 -0.6810 3.7460 S.O2 1 UNK 0.1411 7 O 0.6300 0.3210 4.7470 O.2 1 UNK -0.1466 8 O1 0.1130 -1.9440 3.8980 O.2 1 UNK -0.1466 9 C1 0.2320 1.4820 0.0070 C.3 1 UNK -0.0379 10 C2 0.1100 -0.0200 0.0040 C.ar 1 UNK -0.0281 11 C3 0.0110 -0.7120 1.2040 C.ar 1 UNK 0.0509 12 C4 -0.1070 -2.0960 1.1960 C.ar 1 UNK -0.0391 13 C5 -0.1150 -2.7800 -0.0030 C.ar 1 UNK -0.0600 14 C6 -0.0100 -2.0880 -1.1960 C.ar 1 UNK -0.0614 15 C7 0.1020 -0.7100 -1.1920 C.ar 1 UNK -0.0570 16 H -0.4057 0.8695 2.4772 H 1 UNK 0.1736 17 H1 0.2967 1.8366 -1.0005 H 1 UNK 0.0278 18 H2 1.1132 1.7672 0.5428 H 1 UNK 0.0278 19 H3 -0.6273 1.9087 0.4808 H 1 UNK 0.0278 20 H4 -0.1886 -2.6125 2.0857 H 1 UNK 0.0636 21 H5 -0.1994 -3.8085 -0.0093 H 1 UNK 0.0618 22 H6 -0.0153 -2.6015 -2.0912 H 1 UNK 0.0618 23 H7 0.1797 -0.1966 -2.0838 H 1 UNK 0.0621 @BOND 1 14 15 ar 2 14 13 ar 3 15 10 ar 4 13 12 ar 5 10 9 1 6 10 11 ar 7 12 11 ar 8 11 5 1 9 4 1 1 10 5 6 1 11 2 1 1 12 1 6 1 13 1 3 1 14 6 8 2 15 6 7 2 16 5 16 1 17 9 17 1 18 9 18 1 19 9 19 1 20 12 20 1 21 13 21 1 22 14 22 1 23 15 23 1 @MOLECULE FDBF06390 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3840 -1.8580 -1.2250 N.am 1 UNK -0.2836 2 C -2.1070 -1.9920 -0.8130 C.2 1 UNK 0.2060 3 O -1.3880 -1.0180 -0.7380 O.2 1 UNK -0.2790 4 C1 -3.9080 -0.5850 -1.4700 C.2 1 UNK -0.0026 5 C2 -4.0080 0.2970 -0.4760 C.2 1 UNK -0.0617 6 C3 -4.4310 1.7140 -0.7670 C.3 1 UNK -0.0426 7 C4 -3.6980 -0.1210 0.9380 C.3 1 UNK -0.0426 8 C5 -4.2210 -3.0450 -1.4150 C.3 1 UNK 0.0075 9 H -1.7413 -2.9237 -0.5614 H 1 UNK 0.1257 10 H1 -4.2173 -0.3285 -2.4206 H 1 UNK 0.0783 11 H2 -4.6074 1.8252 -1.8165 H 1 UNK 0.0275 12 H3 -3.6570 2.3870 -0.4621 H 1 UNK 0.0275 13 H4 -5.3289 1.9358 -0.2290 H 1 UNK 0.0275 14 H5 -3.4175 -1.1535 0.9513 H 1 UNK 0.0275 15 H6 -4.5641 0.0212 1.5500 H 1 UNK 0.0275 16 H7 -2.8923 0.4724 1.3168 H 1 UNK 0.0275 17 H8 -5.1951 -2.7460 -1.7416 H 1 UNK 0.0432 18 H9 -4.3025 -3.5758 -0.4895 H 1 UNK 0.0432 19 H10 -3.7769 -3.6802 -2.1526 H 1 UNK 0.0432 @BOND 1 4 1 1 2 4 5 2 3 8 1 1 4 1 2 am 5 2 3 2 6 6 5 1 7 5 7 1 8 2 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 FDBF06391 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3840 -1.8580 -1.2250 N.am 1 UNK -0.2910 2 C -2.1070 -1.9920 -0.8130 C.2 1 UNK 0.2314 3 O -1.3880 -1.0180 -0.7380 O.2 1 UNK -0.2742 4 C1 -3.9080 -0.5850 -1.4700 C.2 1 UNK -0.0050 5 C2 -4.0080 0.2970 -0.4760 C.2 1 UNK -0.0619 6 C3 -4.4310 1.7140 -0.7670 C.3 1 UNK -0.0426 7 C4 -3.6980 -0.1210 0.9380 C.3 1 UNK -0.0426 8 C5 -1.5740 -3.3530 -0.4450 C.3 1 UNK 0.0992 9 Cl 0.1500 -3.2050 0.0620 Cl 1 UNK -0.1156 10 H -3.9467 -2.6556 -1.3531 H 1 UNK 0.1543 11 H1 -4.2173 -0.3285 -2.4206 H 1 UNK 0.0781 12 H2 -4.6074 1.8252 -1.8165 H 1 UNK 0.0275 13 H3 -3.6570 2.3870 -0.4621 H 1 UNK 0.0275 14 H4 -5.3289 1.9358 -0.2290 H 1 UNK 0.0275 15 H5 -3.4175 -1.1535 0.9513 H 1 UNK 0.0275 16 H6 -4.5641 0.0212 1.5500 H 1 UNK 0.0275 17 H7 -2.8923 0.4724 1.3168 H 1 UNK 0.0275 18 H8 -1.6424 -4.0039 -1.2915 H 1 UNK 0.0525 19 H9 -2.1501 -3.7560 0.3616 H 1 UNK 0.0525 @BOND 1 4 1 1 2 4 5 2 3 1 2 am 4 2 3 2 5 2 8 1 6 6 5 1 7 5 7 1 8 8 9 1 9 1 10 1 10 4 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 FDBF06392 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3840 -1.8580 -1.2250 N.am 1 UNK -0.2876 2 C -2.1070 -1.9920 -0.8130 C.2 1 UNK 0.2041 3 O -1.3880 -1.0180 -0.7380 O.2 1 UNK -0.2792 4 C1 -3.9080 -0.5850 -1.4700 C.2 1 UNK 0.0391 5 C2 -4.0080 0.2970 -0.4760 C.2 1 UNK -0.0540 6 C3 -4.4310 1.7140 -0.7670 C.3 1 UNK -0.0420 7 C4 -3.6980 -0.1210 0.9380 C.3 1 UNK -0.0420 8 C5 -4.3540 -0.2180 -2.8340 C.ar 1 UNK -0.0039 9 C6 -5.6030 0.3690 -3.0280 C.ar 1 UNK -0.0528 10 C7 -6.0100 0.7140 -4.3010 C.ar 1 UNK -0.0611 11 C8 -5.1860 0.4670 -5.3840 C.ar 1 UNK -0.0617 12 C9 -3.9470 -0.1200 -5.1990 C.ar 1 UNK -0.0611 13 C10 -3.5270 -0.4640 -3.9300 C.ar 1 UNK -0.0528 14 H -3.9467 -2.6556 -1.3531 H 1 UNK 0.1546 15 H1 -1.7413 -2.9237 -0.5614 H 1 UNK 0.1255 16 H2 -4.6074 1.8252 -1.8165 H 1 UNK 0.0275 17 H3 -3.6570 2.3870 -0.4621 H 1 UNK 0.0275 18 H4 -5.3289 1.9358 -0.2290 H 1 UNK 0.0275 19 H5 -3.4175 -1.1535 0.9513 H 1 UNK 0.0275 20 H6 -4.5641 0.0212 1.5500 H 1 UNK 0.0275 21 H7 -2.8923 0.4724 1.3168 H 1 UNK 0.0275 22 H8 -6.2223 0.5454 -2.2215 H 1 UNK 0.0624 23 H9 -6.9309 1.1571 -4.4450 H 1 UNK 0.0618 24 H10 -5.4969 0.7218 -6.3345 H 1 UNK 0.0618 25 H11 -3.3360 -0.3009 -6.0108 H 1 UNK 0.0618 26 H12 -2.6029 -0.9024 -3.7923 H 1 UNK 0.0624 @BOND 1 11 12 ar 2 11 10 ar 3 12 13 ar 4 10 9 ar 5 13 8 ar 6 9 8 ar 7 8 4 1 8 4 1 1 9 4 5 2 10 1 2 am 11 2 3 2 12 6 5 1 13 5 7 1 14 1 14 1 15 2 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 22 9 22 1 23 10 23 1 24 11 24 1 25 12 25 1 26 13 26 1 @MOLECULE FDBF06393 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3840 -1.8580 -1.2250 N.am 1 UNK -0.2801 2 C -2.1070 -1.9920 -0.8130 C.2 1 UNK 0.2338 3 O -1.3880 -1.0180 -0.7380 O.2 1 UNK -0.2740 4 C1 -3.9080 -0.5850 -1.4700 C.2 1 UNK -0.0023 5 C2 -4.0080 0.2970 -0.4760 C.2 1 UNK -0.0617 6 C3 -4.4310 1.7140 -0.7670 C.3 1 UNK -0.0426 7 C4 -3.6980 -0.1210 0.9380 C.3 1 UNK -0.0426 8 C5 -1.5740 -3.3530 -0.4450 C.3 1 UNK 0.0994 9 Cl 0.1500 -3.2050 0.0620 Cl 1 UNK -0.1156 10 C6 -4.2210 -3.0450 -1.4150 C.3 1 UNK 0.0078 11 H -4.2173 -0.3285 -2.4206 H 1 UNK 0.0783 12 H1 -4.6074 1.8252 -1.8165 H 1 UNK 0.0275 13 H2 -3.6570 2.3870 -0.4621 H 1 UNK 0.0275 14 H3 -5.3289 1.9358 -0.2290 H 1 UNK 0.0275 15 H4 -3.4175 -1.1535 0.9513 H 1 UNK 0.0275 16 H5 -4.5641 0.0212 1.5500 H 1 UNK 0.0275 17 H6 -2.8923 0.4724 1.3168 H 1 UNK 0.0275 18 H7 -1.6424 -4.0039 -1.2915 H 1 UNK 0.0525 19 H8 -2.1501 -3.7560 0.3616 H 1 UNK 0.0525 20 H9 -5.1951 -2.7460 -1.7416 H 1 UNK 0.0432 21 H10 -4.3025 -3.5758 -0.4895 H 1 UNK 0.0432 22 H11 -3.7769 -3.6802 -2.1526 H 1 UNK 0.0432 @BOND 1 4 1 1 2 4 5 2 3 10 1 1 4 1 2 am 5 2 3 2 6 2 8 1 7 6 5 1 8 5 7 1 9 8 9 1 10 4 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 10 20 1 20 10 21 1 21 10 22 1 @MOLECULE FDBF06394 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3840 -1.8580 -1.2250 N.am 1 UNK -0.2765 2 C -2.1070 -1.9920 -0.8130 C.2 1 UNK 0.2065 3 O -1.3880 -1.0180 -0.7380 O.2 1 UNK -0.2790 4 C1 -3.9080 -0.5850 -1.4700 C.2 1 UNK 0.0415 5 C2 -4.0080 0.2970 -0.4760 C.2 1 UNK -0.0538 6 C3 -4.4310 1.7140 -0.7670 C.3 1 UNK -0.0420 7 C4 -3.6980 -0.1210 0.9380 C.3 1 UNK -0.0420 8 C5 -4.3540 -0.2180 -2.8340 C.ar 1 UNK -0.0037 9 C6 -5.6030 0.3690 -3.0280 C.ar 1 UNK -0.0528 10 C7 -6.0100 0.7140 -4.3010 C.ar 1 UNK -0.0611 11 C8 -5.1860 0.4670 -5.3840 C.ar 1 UNK -0.0617 12 C9 -3.9470 -0.1200 -5.1990 C.ar 1 UNK -0.0611 13 C10 -3.5270 -0.4640 -3.9300 C.ar 1 UNK -0.0528 14 C11 -4.2210 -3.0450 -1.4150 C.3 1 UNK 0.0081 15 H -1.7413 -2.9237 -0.5614 H 1 UNK 0.1257 16 H1 -4.6074 1.8252 -1.8165 H 1 UNK 0.0275 17 H2 -3.6570 2.3870 -0.4621 H 1 UNK 0.0275 18 H3 -5.3289 1.9358 -0.2290 H 1 UNK 0.0275 19 H4 -3.4175 -1.1535 0.9513 H 1 UNK 0.0275 20 H5 -4.5641 0.0212 1.5500 H 1 UNK 0.0275 21 H6 -2.8923 0.4724 1.3168 H 1 UNK 0.0275 22 H7 -6.2223 0.5454 -2.2215 H 1 UNK 0.0624 23 H8 -6.9309 1.1571 -4.4450 H 1 UNK 0.0618 24 H9 -5.4969 0.7218 -6.3345 H 1 UNK 0.0618 25 H10 -3.3360 -0.3009 -6.0108 H 1 UNK 0.0618 26 H11 -2.6029 -0.9024 -3.7923 H 1 UNK 0.0624 27 H12 -5.1951 -2.7460 -1.7416 H 1 UNK 0.0432 28 H13 -4.3025 -3.5758 -0.4895 H 1 UNK 0.0432 29 H14 -3.7769 -3.6802 -2.1526 H 1 UNK 0.0432 @BOND 1 11 12 ar 2 11 10 ar 3 12 13 ar 4 10 9 ar 5 13 8 ar 6 9 8 ar 7 8 4 1 8 4 1 1 9 4 5 2 10 14 1 1 11 1 2 am 12 2 3 2 13 6 5 1 14 5 7 1 15 2 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 22 9 22 1 23 10 23 1 24 11 24 1 25 12 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 @MOLECULE FDBF06395 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3840 -1.8580 -1.2250 N.am 1 UNK -0.2841 2 C -2.1070 -1.9920 -0.8130 C.2 1 UNK 0.2319 3 O -1.3880 -1.0180 -0.7380 O.2 1 UNK -0.2742 4 C1 -3.9080 -0.5850 -1.4700 C.2 1 UNK 0.0393 5 C2 -4.0080 0.2970 -0.4760 C.2 1 UNK -0.0539 6 C3 -4.4310 1.7140 -0.7670 C.3 1 UNK -0.0420 7 C4 -3.6980 -0.1210 0.9380 C.3 1 UNK -0.0420 8 C5 -1.5740 -3.3530 -0.4450 C.3 1 UNK 0.0992 9 Cl 0.1500 -3.2050 0.0620 Cl 1 UNK -0.1156 10 C6 -4.3540 -0.2180 -2.8340 C.ar 1 UNK -0.0039 11 C7 -5.6030 0.3690 -3.0280 C.ar 1 UNK -0.0528 12 C8 -6.0100 0.7140 -4.3010 C.ar 1 UNK -0.0611 13 C9 -5.1860 0.4670 -5.3840 C.ar 1 UNK -0.0617 14 C10 -3.9470 -0.1200 -5.1990 C.ar 1 UNK -0.0611 15 C11 -3.5270 -0.4640 -3.9300 C.ar 1 UNK -0.0528 16 H -3.9467 -2.6556 -1.3531 H 1 UNK 0.1549 17 H1 -4.6074 1.8252 -1.8165 H 1 UNK 0.0275 18 H2 -3.6570 2.3870 -0.4621 H 1 UNK 0.0275 19 H3 -5.3289 1.9358 -0.2290 H 1 UNK 0.0275 20 H4 -3.4175 -1.1535 0.9513 H 1 UNK 0.0275 21 H5 -4.5641 0.0212 1.5500 H 1 UNK 0.0275 22 H6 -2.8923 0.4724 1.3168 H 1 UNK 0.0275 23 H7 -1.6424 -4.0039 -1.2915 H 1 UNK 0.0525 24 H8 -2.1501 -3.7560 0.3616 H 1 UNK 0.0525 25 H9 -6.2223 0.5454 -2.2215 H 1 UNK 0.0624 26 H10 -6.9309 1.1571 -4.4450 H 1 UNK 0.0618 27 H11 -5.4969 0.7218 -6.3345 H 1 UNK 0.0618 28 H12 -3.3360 -0.3009 -6.0108 H 1 UNK 0.0618 29 H13 -2.6029 -0.9024 -3.7923 H 1 UNK 0.0624 @BOND 1 13 14 ar 2 13 12 ar 3 14 15 ar 4 12 11 ar 5 15 10 ar 6 11 10 ar 7 10 4 1 8 4 1 1 9 4 5 2 10 1 2 am 11 2 3 2 12 2 8 1 13 6 5 1 14 5 7 1 15 8 9 1 16 1 16 1 17 6 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 11 25 1 26 12 26 1 27 13 27 1 28 14 28 1 29 15 29 1 @MOLECULE FDBF06396 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3840 -1.8580 -1.2250 N.am 1 UNK -0.2808 2 C -2.1070 -1.9920 -0.8130 C.2 1 UNK 0.2063 3 O -1.3880 -1.0180 -0.7380 O.2 1 UNK -0.2790 4 C1 -3.9080 -0.5850 -1.4700 C.2 1 UNK -0.0023 5 C2 -4.0080 0.2970 -0.4760 C.2 1 UNK -0.0617 6 C3 -4.4310 1.7140 -0.7670 C.3 1 UNK -0.0426 7 C4 -3.6980 -0.1210 0.9380 C.3 1 UNK -0.0426 8 C5 -4.8630 -3.4350 -0.0830 C.3 1 UNK -0.0489 9 C6 -4.2210 -3.0450 -1.4150 C.3 1 UNK 0.0162 10 H -1.7413 -2.9237 -0.5614 H 1 UNK 0.1257 11 H1 -4.2173 -0.3285 -2.4206 H 1 UNK 0.0783 12 H2 -4.6074 1.8252 -1.8165 H 1 UNK 0.0275 13 H3 -3.6570 2.3870 -0.4621 H 1 UNK 0.0275 14 H4 -5.3289 1.9358 -0.2290 H 1 UNK 0.0275 15 H5 -3.4175 -1.1535 0.9513 H 1 UNK 0.0275 16 H6 -4.5641 0.0212 1.5500 H 1 UNK 0.0275 17 H7 -2.8923 0.4724 1.3168 H 1 UNK 0.0275 18 H8 -5.4743 -4.3021 -0.2221 H 1 UNK 0.0245 19 H9 -5.4667 -2.6262 0.2723 H 1 UNK 0.0245 20 H10 -4.0972 -3.6496 0.6328 H 1 UNK 0.0245 21 H11 -3.6173 -3.8539 -1.7703 H 1 UNK 0.0466 22 H12 -4.9870 -2.8303 -2.1306 H 1 UNK 0.0466 @BOND 1 4 1 1 2 4 5 2 3 9 1 1 4 9 8 1 5 1 2 am 6 2 3 2 7 6 5 1 8 5 7 1 9 2 10 1 10 4 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 20 9 21 1 21 9 22 1 @MOLECULE FDBF06397 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.3460 -1.5050 1.9210 C.3 1 UNK -0.0416 2 C1 -6.4160 -2.6700 1.5750 C.3 1 UNK 0.0448 3 O -5.7590 -2.4030 0.3340 O.3 1 UNK -0.3803 4 C2 -4.8630 -3.4350 -0.0830 C.3 1 UNK 0.0448 5 C3 -4.2210 -3.0450 -1.4150 C.3 1 UNK -0.0416 6 H -7.8378 -1.7050 2.8500 H 1 UNK 0.0252 7 H1 -8.0769 -1.3904 1.1480 H 1 UNK 0.0252 8 H2 -6.7736 -0.6051 2.0069 H 1 UNK 0.0252 9 H3 -5.6851 -2.7846 2.3480 H 1 UNK 0.0557 10 H4 -6.9885 -3.5699 1.4890 H 1 UNK 0.0557 11 H5 -4.1002 -3.5652 0.6560 H 1 UNK 0.0557 12 H6 -5.4040 -4.3504 -0.2023 H 1 UNK 0.0557 13 H7 -3.6800 -2.1296 -1.2957 H 1 UNK 0.0252 14 H8 -4.9838 -2.9148 -2.1540 H 1 UNK 0.0252 15 H9 -3.5500 -3.8177 -1.7273 H 1 UNK 0.0252 @BOND 1 5 4 1 2 4 3 1 3 3 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 10 4 11 1 11 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF06398 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.3840 -1.8580 -1.2250 N.am 1 UNK -0.2946 2 C -2.1070 -1.9920 -0.8130 C.2 1 UNK 0.2037 3 O -1.3880 -1.0180 -0.7380 O.2 1 UNK -0.2792 4 C1 -3.9080 -0.5850 -1.4700 C.2 1 UNK -0.0053 5 C2 -4.0080 0.2970 -0.4760 C.2 1 UNK -0.0619 6 C3 -4.4310 1.7140 -0.7670 C.3 1 UNK -0.0426 7 C4 -3.6980 -0.1210 0.9380 C.3 1 UNK -0.0426 8 H -3.9467 -2.6556 -1.3531 H 1 UNK 0.1540 9 H1 -1.7413 -2.9237 -0.5614 H 1 UNK 0.1254 10 H2 -4.2173 -0.3285 -2.4206 H 1 UNK 0.0781 11 H3 -4.6074 1.8252 -1.8165 H 1 UNK 0.0275 12 H4 -3.6570 2.3870 -0.4621 H 1 UNK 0.0275 13 H5 -5.3289 1.9358 -0.2290 H 1 UNK 0.0275 14 H6 -3.4175 -1.1535 0.9513 H 1 UNK 0.0275 15 H7 -4.5641 0.0212 1.5500 H 1 UNK 0.0275 16 H8 -2.8923 0.4724 1.3168 H 1 UNK 0.0275 @BOND 1 1 2 am 2 1 4 1 3 2 3 2 4 4 5 2 5 5 6 1 6 5 7 1 7 1 8 1 8 2 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 @MOLECULE FDBF06399 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2600 0.8190 1.0780 C.3 1 UNK -0.0496 2 C1 0.1310 0.2250 0.2330 C.3 1 UNK 0.0073 3 N -1.1300 0.8930 0.5650 N.am 1 UNK -0.3313 4 C2 -1.9130 0.4040 1.5480 C.2 1 UNK 0.1249 5 O -2.9150 1.0040 1.8810 O.co2 1 UNK -0.5318 6 O1 -1.5840 -0.7500 2.1590 O.co2 1 UNK -0.5318 7 H 2.1812 0.3314 0.8359 H 1 UNK 0.0245 8 H1 1.0424 0.6752 2.1157 H 1 UNK 0.0245 9 H2 1.3459 1.8657 0.8733 H 1 UNK 0.0245 10 H3 0.3485 0.3688 -0.8047 H 1 UNK 0.0459 11 H4 0.0450 -0.8218 0.4374 H 1 UNK 0.0459 12 H5 -1.4056 1.6985 0.0706 H 1 UNK 0.1471 @BOND 1 2 3 1 2 2 1 1 3 3 4 am 4 4 5 ar 5 4 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 @MOLECULE FDBF06400 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5220 2.0380 -0.1370 C.ar 1 UNK 0.0348 2 C1 -1.5450 3.2710 0.5000 C.ar 1 UNK -0.0403 3 C2 -1.9270 4.4010 -0.1970 C.ar 1 UNK -0.0600 4 C3 -2.2980 4.3020 -1.5260 C.ar 1 UNK -0.0616 5 C4 -2.2830 3.0740 -2.1620 C.ar 1 UNK -0.0600 6 C5 -1.8950 1.9420 -1.4710 C.ar 1 UNK -0.0403 7 C6 1.2600 0.8190 1.0780 C.3 1 UNK -0.0490 8 C7 0.1310 0.2250 0.2330 C.3 1 UNK 0.0155 9 N -1.1300 0.8930 0.5650 N.am 1 UNK -0.2874 10 C8 -1.9130 0.4040 1.5480 C.2 1 UNK 0.1321 11 O -2.9150 1.0040 1.8810 O.co2 1 UNK -0.5315 12 O1 -1.5840 -0.7500 2.1590 O.co2 1 UNK -0.5315 13 H -1.2768 3.3436 1.4939 H 1 UNK 0.0636 14 H1 -1.9356 5.3192 0.2739 H 1 UNK 0.0618 15 H2 -2.5867 5.1465 -2.0441 H 1 UNK 0.0618 16 H3 -2.5617 3.0031 -3.1531 H 1 UNK 0.0618 17 H4 -1.8825 1.0259 -1.9461 H 1 UNK 0.0636 18 H5 2.1812 0.3314 0.8359 H 1 UNK 0.0245 19 H6 1.0424 0.6752 2.1157 H 1 UNK 0.0245 20 H7 1.3459 1.8657 0.8733 H 1 UNK 0.0245 21 H8 0.3485 0.3688 -0.8047 H 1 UNK 0.0465 22 H9 0.0450 -0.8218 0.4374 H 1 UNK 0.0465 @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 8 9 1 9 8 7 1 10 9 10 am 11 10 11 ar 12 10 12 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 7 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF06401 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.6680 -0.4650 9.0300 O.3 1 UNK -0.4474 2 C -1.3130 -0.8160 9.3180 C.3 1 UNK 0.0991 3 C1 -0.4110 0.3960 9.0790 C.3 1 UNK -0.0279 4 C2 -1.2000 -1.2560 10.7790 C.3 1 UNK -0.0279 5 C3 -2.3570 -1.1350 3.2090 C.ar 1 UNK -0.0600 6 C4 -1.9110 -0.9430 4.5050 C.ar 1 UNK -0.0404 7 C5 -2.7110 -1.3340 5.5790 C.ar 1 UNK 0.0364 8 C6 -3.9510 -1.9280 5.3390 C.ar 1 UNK -0.0404 9 C7 -4.3840 -2.1200 4.0430 C.ar 1 UNK -0.0600 10 C8 -3.5930 -1.7270 2.9790 C.ar 1 UNK -0.0616 11 N -2.2780 -1.1410 6.8650 N.am 1 UNK -0.2512 12 C9 -3.0950 -0.6560 7.7640 C.2 1 UNK 0.4048 13 O1 -4.3630 -0.3450 7.4250 O.2 1 UNK -0.2261 14 H -1.0085 -1.6187 8.6793 H 1 UNK 0.0729 15 H1 -0.7155 1.1987 9.7177 H 1 UNK 0.0265 16 H2 -0.4902 0.7036 8.0572 H 1 UNK 0.0265 17 H3 0.6036 0.1336 9.2949 H 1 UNK 0.0265 18 H4 -1.5044 -0.4534 11.4178 H 1 UNK 0.0265 19 H5 -0.1854 -1.5185 10.9950 H 1 UNK 0.0265 20 H6 -1.8311 -2.1038 10.9460 H 1 UNK 0.0265 21 H7 -1.7712 -0.8383 2.4128 H 1 UNK 0.0618 22 H8 -0.9892 -0.5118 4.6765 H 1 UNK 0.0636 23 H9 -4.5437 -2.2235 6.1305 H 1 UNK 0.0636 24 H10 -5.3015 -2.5585 3.8671 H 1 UNK 0.0618 25 H11 -3.9214 -1.8737 2.0117 H 1 UNK 0.0618 26 H12 -1.3523 -1.3674 7.1120 H 1 UNK 0.1582 @BOND 1 10 5 ar 2 10 9 ar 3 5 6 ar 4 9 8 ar 5 6 7 ar 6 8 7 ar 7 7 11 1 8 11 12 am 9 13 12 2 10 12 1 1 11 1 2 1 12 3 2 1 13 2 4 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 5 21 1 22 6 22 1 23 8 23 1 24 9 24 1 25 10 25 1 26 11 26 1 @MOLECULE FDBF06402 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.5500 -7.0680 1.2360 O.co2 1 UNK -0.5316 2 C 0.7050 -7.3620 2.2470 C.2 1 UNK 0.1294 3 N -0.5080 -6.8730 2.2480 N.am 1 UNK -0.3015 4 O1 1.1120 -8.1610 3.2560 O.co2 1 UNK -0.5316 5 C1 -1.3730 -7.1890 3.2640 C.ar 1 UNK 0.0324 6 C2 -2.5960 -7.7980 2.9790 C.ar 1 UNK -0.0376 7 C3 -3.4600 -8.1170 4.0060 C.ar 1 UNK -0.0487 8 C4 -3.1200 -7.8260 5.3150 C.ar 1 UNK -0.0587 9 C5 -1.9110 -7.2180 5.6040 C.ar 1 UNK -0.0598 10 C6 -1.0360 -6.8980 4.5870 C.ar 1 UNK -0.0405 11 C7 -4.7790 -8.7800 3.7010 C.3 1 UNK -0.0397 12 H -0.7999 -6.2783 1.5197 H 1 UNK 0.1533 13 H1 -2.8534 -8.0092 2.0022 H 1 UNK 0.0639 14 H2 -3.7711 -8.0635 6.0796 H 1 UNK 0.0620 15 H3 -1.6635 -7.0035 6.5827 H 1 UNK 0.0618 16 H4 -0.1346 -6.4446 4.8036 H 1 UNK 0.0636 17 H5 -4.8689 -8.9262 2.6449 H 1 UNK 0.0278 18 H6 -5.5788 -8.1576 4.0442 H 1 UNK 0.0278 19 H7 -4.8255 -9.7267 4.1974 H 1 UNK 0.0278 @BOND 1 1 2 ar 2 2 3 am 3 2 4 ar 4 3 5 1 5 6 5 ar 6 6 7 ar 7 5 10 ar 8 11 7 1 9 7 8 ar 10 10 9 ar 11 8 9 ar 12 3 12 1 13 6 13 1 14 8 14 1 15 9 15 1 16 10 16 1 17 11 17 1 18 11 18 1 19 11 19 1 @MOLECULE FDBF06403 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6850 -3.9110 -0.3730 C.ar 1 UNK -0.0583 2 C1 1.1160 -4.8220 0.5910 C.ar 1 UNK -0.0192 3 C2 1.1360 -6.1760 0.2980 C.ar 1 UNK 0.1332 4 C3 0.7390 -6.6210 -0.9560 C.ar 1 UNK -0.0192 5 C4 0.3170 -5.7180 -1.9140 C.ar 1 UNK -0.0583 6 C5 0.2870 -4.3680 -1.6300 C.ar 1 UNK -0.0615 7 O 1.5500 -7.0680 1.2360 O.3 1 UNK -0.4113 8 C6 0.7050 -7.3620 2.2470 C.2 1 UNK 0.4099 9 N -0.5080 -6.8730 2.2480 N.am 1 UNK -0.2508 10 O1 1.1120 -8.1610 3.2560 O.2 1 UNK -0.2257 11 C7 -1.3730 -7.1890 3.2640 C.ar 1 UNK 0.0367 12 C8 -2.5960 -7.7980 2.9790 C.ar 1 UNK -0.0375 13 C9 -3.4600 -8.1170 4.0060 C.ar 1 UNK -0.0487 14 C10 -3.1200 -7.8260 5.3150 C.ar 1 UNK -0.0587 15 C11 -1.9110 -7.2180 5.6040 C.ar 1 UNK -0.0598 16 C12 -1.0360 -6.8980 4.5870 C.ar 1 UNK -0.0404 17 C13 -4.7790 -8.7800 3.7010 C.3 1 UNK -0.0397 18 H 0.6605 -2.9021 -0.1574 H 1 UNK 0.0619 19 H1 1.4190 -4.4887 1.5195 H 1 UNK 0.0654 20 H2 0.7590 -7.6296 -1.1737 H 1 UNK 0.0654 21 H3 0.0235 -6.0546 -2.8444 H 1 UNK 0.0619 22 H4 -0.0296 -3.6966 -2.3469 H 1 UNK 0.0618 23 H5 -0.7999 -6.2783 1.5197 H 1 UNK 0.1582 24 H6 -2.8534 -8.0092 2.0022 H 1 UNK 0.0639 25 H7 -3.7711 -8.0635 6.0796 H 1 UNK 0.0620 26 H8 -1.6635 -7.0035 6.5827 H 1 UNK 0.0618 27 H9 -0.1346 -6.4446 4.8036 H 1 UNK 0.0636 28 H10 -4.8689 -8.9262 2.6449 H 1 UNK 0.0278 29 H11 -5.5788 -8.1576 4.0442 H 1 UNK 0.0278 30 H12 -4.8255 -9.7267 4.1974 H 1 UNK 0.0278 @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 3 7 1 8 7 8 1 9 8 9 am 10 8 10 2 11 9 11 1 12 12 11 ar 13 12 13 ar 14 11 16 ar 15 17 13 1 16 13 14 ar 17 16 15 ar 18 14 15 ar 19 1 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 6 22 1 24 9 23 1 25 12 24 1 26 14 25 1 27 15 26 1 28 16 27 1 29 17 28 1 30 17 29 1 31 17 30 1 @MOLECULE FDBF06404 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0860 -2.5820 -0.3780 C.ar 1 UNK 0.0284 2 N -1.1510 -1.9490 0.0760 N.ar 1 UNK -0.2504 3 C1 -2.3320 -2.5520 0.1700 C.ar 1 UNK 0.1256 4 C2 -2.4770 -3.8870 -0.2020 C.ar 1 UNK -0.0312 5 C3 -1.3750 -4.5800 -0.6770 C.ar 1 UNK -0.0582 6 C4 -0.1630 -3.9170 -0.7650 C.ar 1 UNK -0.0436 7 C5 -3.5000 -1.8020 0.6780 C.2 1 UNK 0.2666 8 N1 -4.6640 -2.3920 0.7770 N.am 1 UNK -0.2802 9 O -3.3660 -0.5060 1.0400 O.2 1 UNK -0.2682 10 C6 -5.7710 -1.6680 1.1270 C.ar 1 UNK 0.0339 11 C7 -6.5380 -2.0490 2.2300 C.ar 1 UNK -0.0378 12 C8 -7.6490 -1.3110 2.5810 C.ar 1 UNK -0.0247 13 C9 -8.0120 -0.2010 1.8350 C.ar 1 UNK 0.1235 14 C10 -7.2570 0.1780 0.7360 C.ar 1 UNK -0.0247 15 C11 -6.1410 -0.5480 0.3790 C.ar 1 UNK -0.0378 16 F -9.1040 0.5140 2.1800 F 1 UNK -0.2055 17 H 0.8141 -2.0818 -0.4470 H 1 UNK 0.0830 18 H1 -3.3940 -4.3540 -0.1247 H 1 UNK 0.0640 19 H2 -1.4561 -5.5694 -0.9591 H 1 UNK 0.0619 20 H3 0.6752 -4.4076 -1.1140 H 1 UNK 0.0633 21 H4 -4.7431 -3.3571 0.5996 H 1 UNK 0.1552 22 H5 -6.2742 -2.8807 2.7811 H 1 UNK 0.0637 23 H6 -8.2115 -1.5861 3.4013 H 1 UNK 0.0647 24 H7 -7.5311 1.0056 0.1838 H 1 UNK 0.0647 25 H8 -5.5799 -0.2645 -0.4394 H 1 UNK 0.0637 @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 15 14 ar 9 15 10 ar 10 7 8 am 11 7 9 2 12 14 13 ar 13 8 10 1 14 10 11 ar 15 13 16 1 16 13 12 ar 17 11 12 ar 18 1 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 8 21 1 23 11 22 1 24 12 23 1 25 14 24 1 26 15 25 1 @MOLECULE FDBF06405 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0990 -1.9270 -0.4620 O.2 1 UNK -0.2687 2 C -0.0860 -2.5820 -0.3780 C.2 1 UNK 0.2601 3 N -1.1510 -1.9490 0.0760 N.am 1 UNK -0.1761 4 C1 -2.3320 -2.5520 0.1700 C.2 1 UNK 0.0999 5 C2 -2.4770 -3.8870 -0.2020 C.3 1 UNK 0.0111 6 C3 -1.3750 -4.5800 -0.6770 C.2 1 UNK -0.0733 7 C4 -0.1630 -3.9170 -0.7650 C.2 1 UNK -0.0014 8 C5 -3.5000 -1.8020 0.6780 C.2 1 UNK 0.2605 9 N1 -4.6640 -2.3920 0.7770 N.am 1 UNK -0.2807 10 O1 -3.3660 -0.5060 1.0400 O.2 1 UNK -0.2687 11 C6 -5.7710 -1.6680 1.1270 C.ar 1 UNK 0.0339 12 C7 -6.5380 -2.0490 2.2300 C.ar 1 UNK -0.0378 13 C8 -7.6490 -1.3110 2.5810 C.ar 1 UNK -0.0247 14 C9 -8.0120 -0.2010 1.8350 C.ar 1 UNK 0.1235 15 C10 -7.2570 0.1780 0.7360 C.ar 1 UNK -0.0247 16 C11 -6.1410 -0.5480 0.3790 C.ar 1 UNK -0.0378 17 F -9.1040 0.5140 2.1800 F 1 UNK -0.2055 18 H -2.8309 -4.4147 0.6589 H 1 UNK 0.0370 19 H1 -3.1347 -3.8462 -1.0450 H 1 UNK 0.0370 20 H2 -1.4561 -5.5694 -0.9591 H 1 UNK 0.0577 21 H3 0.6752 -4.4076 -1.1140 H 1 UNK 0.0667 22 H4 -4.7431 -3.3571 0.5996 H 1 UNK 0.1552 23 H5 -6.2742 -2.8807 2.7811 H 1 UNK 0.0637 24 H6 -8.2115 -1.5861 3.4013 H 1 UNK 0.0647 25 H7 -7.5311 1.0056 0.1838 H 1 UNK 0.0647 26 H8 -5.5799 -0.2645 -0.4394 H 1 UNK 0.0637 @BOND 1 7 6 2 2 7 2 1 3 6 5 1 4 1 2 2 5 2 3 1 6 5 4 1 7 3 4 2 8 4 8 1 9 16 15 ar 10 16 11 ar 11 8 9 am 12 8 10 2 13 15 14 ar 14 9 11 1 15 11 12 ar 16 14 17 1 17 14 13 ar 18 12 13 ar 19 5 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 9 22 1 24 12 23 1 25 13 24 1 26 15 25 1 27 16 26 1 @MOLECULE FDBF06406 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0860 -2.5820 -0.3780 C.ar 1 UNK 0.0284 2 N -1.1510 -1.9490 0.0760 N.ar 1 UNK -0.2504 3 C1 -2.3320 -2.5520 0.1700 C.ar 1 UNK 0.1251 4 C2 -2.4770 -3.8870 -0.2020 C.ar 1 UNK -0.0312 5 C3 -1.3750 -4.5800 -0.6770 C.ar 1 UNK -0.0582 6 C4 -0.1630 -3.9170 -0.7650 C.ar 1 UNK -0.0436 7 C5 -3.5000 -1.8020 0.6780 C.2 1 UNK 0.2598 8 N1 -4.6640 -2.3920 0.7770 N.am 1 UNK -0.3241 9 O -3.3660 -0.5060 1.0400 O.2 1 UNK -0.2687 10 H 0.8141 -2.0818 -0.4470 H 1 UNK 0.0830 11 H1 -3.3940 -4.3540 -0.1247 H 1 UNK 0.0640 12 H2 -1.4561 -5.5694 -0.9591 H 1 UNK 0.0619 13 H3 0.6752 -4.4076 -1.1140 H 1 UNK 0.0633 14 H4 -4.7616 -3.3355 0.5135 H 1 UNK 0.1453 15 H5 -5.4420 -1.8923 1.1150 H 1 UNK 0.1453 @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 7 8 am 9 7 9 2 10 1 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF06407 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.1120 -3.5800 1.2760 C.3 1 UNK 0.0124 2 C1 -4.8100 -4.9000 1.9390 C.2 1 UNK 0.2127 3 O -3.6640 -5.2010 2.1950 O.2 1 UNK -0.2759 4 N -5.8140 -5.7450 2.2460 N.am 1 UNK -0.2989 5 C2 -5.5480 -6.9850 2.9870 C.3 1 UNK 0.0232 6 C3 -6.1250 -8.1650 2.2080 C.3 1 UNK -0.0345 7 C4 -7.6070 -7.9080 1.9220 C.3 1 UNK -0.0500 8 C5 -7.7530 -6.6460 1.0690 C.3 1 UNK -0.0371 9 C6 -7.1940 -5.4460 1.8410 C.3 1 UNK 0.0149 10 C7 -4.0390 -7.1710 3.1550 C.3 1 UNK -0.0464 11 H -4.1991 -3.0472 1.1099 H 1 UNK 0.0323 12 H1 -5.7526 -3.0015 1.9084 H 1 UNK 0.0323 13 H2 -5.5987 -3.7545 0.3392 H 1 UNK 0.0323 14 H3 -6.0046 -6.9315 3.9532 H 1 UNK 0.0498 15 H4 -5.5968 -8.2756 1.2840 H 1 UNK 0.0283 16 H5 -6.0218 -9.0599 2.7854 H 1 UNK 0.0283 17 H6 -8.0183 -8.7436 1.3952 H 1 UNK 0.0266 18 H7 -8.1298 -7.7751 2.8461 H 1 UNK 0.0266 19 H8 -7.2101 -6.7675 0.1550 H 1 UNK 0.0280 20 H9 -8.7867 -6.4802 0.8479 H 1 UNK 0.0280 21 H10 -7.7928 -5.2665 2.7094 H 1 UNK 0.0465 22 H11 -7.2100 -4.5747 1.2201 H 1 UNK 0.0465 23 H12 -3.5769 -7.2252 2.1915 H 1 UNK 0.0248 24 H13 -3.8489 -8.0761 3.6931 H 1 UNK 0.0248 25 H14 -3.6357 -6.3419 3.6979 H 1 UNK 0.0248 @BOND 1 8 9 1 2 8 7 1 3 1 2 1 4 9 4 1 5 7 6 1 6 2 3 2 7 2 4 am 8 6 5 1 9 4 5 1 10 5 10 1 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 21 9 21 1 22 9 22 1 23 10 23 1 24 10 24 1 25 10 25 1 @MOLECULE FDBF06408 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6890 -3.3230 -1.9800 O.3 1 UNK -0.3950 2 C -6.9370 -4.1330 -3.6880 C.3 1 UNK -0.0632 3 C1 -5.5960 -3.4310 -3.4610 C.3 1 UNK -0.0326 4 C2 -4.9410 -3.9790 -2.1920 C.3 1 UNK 0.0440 5 H -3.2740 -3.6708 -1.1752 H 1 UNK 0.2094 6 H1 -7.3947 -3.7493 -4.5758 H 1 UNK 0.0230 7 H2 -7.5788 -3.9554 -2.8505 H 1 UNK 0.0230 8 H3 -6.7750 -5.1851 -3.7964 H 1 UNK 0.0230 9 H4 -5.7582 -2.3789 -3.3527 H 1 UNK 0.0285 10 H5 -4.9544 -3.6090 -4.2986 H 1 UNK 0.0285 11 H6 -4.7785 -5.0310 -2.3004 H 1 UNK 0.0557 12 H7 -5.5828 -3.8014 -1.3544 H 1 UNK 0.0557 @BOND 1 2 3 1 2 3 4 1 3 4 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 4 11 1 11 4 12 1 @MOLECULE FDBF06409 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 S -3.5660 -2.6710 1.0060 S.3 1 UNK -0.1689 2 C -5.1120 -3.5800 1.2760 C.3 1 UNK 0.0674 3 C1 -4.8100 -4.9000 1.9390 C.2 1 UNK 0.2254 4 O -3.6640 -5.2010 2.1950 O.2 1 UNK -0.2747 5 N -5.8140 -5.7450 2.2460 N.am 1 UNK -0.2980 6 C2 -5.5480 -6.9850 2.9870 C.3 1 UNK 0.0232 7 C3 -6.1250 -8.1650 2.2080 C.3 1 UNK -0.0345 8 C4 -7.6070 -7.9080 1.9220 C.3 1 UNK -0.0500 9 C5 -7.7530 -6.6460 1.0690 C.3 1 UNK -0.0371 10 C6 -7.1940 -5.4460 1.8410 C.3 1 UNK 0.0150 11 C7 -4.0390 -7.1710 3.1550 C.3 1 UNK -0.0464 12 H -3.8387 -1.4804 0.4080 H 1 UNK 0.1021 13 H1 -5.5918 -3.7547 0.3357 H 1 UNK 0.0468 14 H2 -5.7587 -3.0047 1.9051 H 1 UNK 0.0468 15 H3 -6.0046 -6.9315 3.9532 H 1 UNK 0.0498 16 H4 -5.5968 -8.2756 1.2840 H 1 UNK 0.0283 17 H5 -6.0218 -9.0599 2.7854 H 1 UNK 0.0283 18 H6 -8.0183 -8.7436 1.3952 H 1 UNK 0.0266 19 H7 -8.1298 -7.7751 2.8461 H 1 UNK 0.0266 20 H8 -7.2101 -6.7675 0.1550 H 1 UNK 0.0280 21 H9 -8.7867 -6.4802 0.8479 H 1 UNK 0.0280 22 H10 -7.7928 -5.2665 2.7094 H 1 UNK 0.0465 23 H11 -7.2100 -4.5747 1.2201 H 1 UNK 0.0465 24 H12 -3.5769 -7.2252 2.1915 H 1 UNK 0.0248 25 H13 -3.8489 -8.0761 3.6931 H 1 UNK 0.0248 26 H14 -3.6357 -6.3419 3.6979 H 1 UNK 0.0248 @BOND 1 1 2 1 2 9 10 1 3 9 8 1 4 2 3 1 5 10 5 1 6 8 7 1 7 3 4 2 8 3 5 am 9 7 6 1 10 5 6 1 11 6 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 24 11 24 1 25 11 25 1 26 11 26 1 @MOLECULE FDBF06410 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.6890 -3.3230 -1.9800 O.3 1 UNK -0.3503 2 P -2.7500 -3.6170 -0.7070 P.3 1 UNK 0.0727 3 S -2.6540 -5.4550 -0.4160 S.3 1 UNK -0.1255 4 C -6.9370 -4.1330 -3.6880 C.3 1 UNK -0.0632 5 C1 -5.5960 -3.4310 -3.4610 C.3 1 UNK -0.0320 6 C2 -4.9410 -3.9790 -2.1920 C.3 1 UNK 0.0523 7 H -3.2815 -3.0020 0.4082 H 1 UNK 0.0987 8 H1 -2.1302 -6.0612 -1.5150 H 1 UNK 0.1085 9 H2 -7.3947 -3.7493 -4.5758 H 1 UNK 0.0230 10 H3 -7.5788 -3.9554 -2.8505 H 1 UNK 0.0230 11 H4 -6.7750 -5.1851 -3.7964 H 1 UNK 0.0230 12 H5 -5.7582 -2.3789 -3.3527 H 1 UNK 0.0285 13 H6 -4.9544 -3.6090 -4.2986 H 1 UNK 0.0285 14 H7 -4.7785 -5.0310 -2.3004 H 1 UNK 0.0563 15 H8 -5.5828 -3.8014 -1.3544 H 1 UNK 0.0563 @BOND 1 4 5 1 2 5 6 1 3 6 1 1 4 1 2 1 5 2 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 6 14 1 14 6 15 1 @MOLECULE FDBF06411 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.8100 -4.9000 1.9390 C.2 1 UNK 0.2027 2 O -3.6640 -5.2010 2.1950 O.2 1 UNK -0.2793 3 N -5.8140 -5.7450 2.2460 N.am 1 UNK -0.3012 4 C1 -5.5480 -6.9850 2.9870 C.3 1 UNK 0.0229 5 C2 -6.1250 -8.1650 2.2080 C.3 1 UNK -0.0345 6 C3 -7.6070 -7.9080 1.9220 C.3 1 UNK -0.0500 7 C4 -7.7530 -6.6460 1.0690 C.3 1 UNK -0.0371 8 C5 -7.1940 -5.4460 1.8410 C.3 1 UNK 0.0147 9 C6 -4.0390 -7.1710 3.1550 C.3 1 UNK -0.0464 10 H -5.0169 -3.9962 1.4858 H 1 UNK 0.1253 11 H1 -6.0046 -6.9315 3.9532 H 1 UNK 0.0498 12 H2 -6.0227 -9.0593 2.7866 H 1 UNK 0.0283 13 H3 -5.5964 -8.2770 1.2844 H 1 UNK 0.0283 14 H4 -8.1304 -7.7761 2.8458 H 1 UNK 0.0266 15 H5 -8.0175 -8.7434 1.3943 H 1 UNK 0.0266 16 H6 -8.7872 -6.4800 0.8502 H 1 UNK 0.0280 17 H7 -7.2121 -6.7672 0.1538 H 1 UNK 0.0280 18 H8 -7.2050 -4.5786 1.2146 H 1 UNK 0.0464 19 H9 -7.7945 -5.2588 2.7066 H 1 UNK 0.0464 20 H10 -3.5769 -7.2252 2.1915 H 1 UNK 0.0248 21 H11 -3.8489 -8.0761 3.6931 H 1 UNK 0.0248 22 H12 -3.6357 -6.3419 3.6979 H 1 UNK 0.0248 @BOND 1 1 2 2 2 1 3 am 3 3 4 1 4 3 8 1 5 4 5 1 6 4 9 1 7 5 6 1 8 6 7 1 9 7 8 1 10 1 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 FDBF06412 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0020 -0.0040 0.0020 C.1 1 UNK 0.2248 2 N 0.0180 -1.1400 -0.0040 N.1 1 UNK -0.1637 3 O -0.0160 1.3510 0.0090 O.3 1 UNK -0.2929 4 H 0.7116 1.6812 0.5589 H 1 UNK 0.2318 @BOND 1 1 2 3 2 1 3 1 3 3 4 1 @MOLECULE FDBF06413 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2380 -1.8790 1.3300 O.3 1 UNK -0.3935 2 C 1.9610 -2.6300 2.3070 C.3 1 UNK 0.0597 3 C1 1.5560 -4.1030 2.2220 C.3 1 UNK 0.0345 4 N 2.0340 -4.6680 0.9580 N.am 1 UNK -0.3157 5 C2 3.2950 -5.1340 0.8630 C.2 1 UNK 0.2000 6 O1 3.6920 -5.6030 -0.1840 O.2 1 UNK -0.2795 7 H 1.4953 -0.9453 1.3845 H 1 UNK 0.2095 8 H1 1.7363 -2.2543 3.2833 H 1 UNK 0.0573 9 H2 3.0108 -2.5380 2.1217 H 1 UNK 0.0573 10 H3 1.9898 -4.6400 3.0395 H 1 UNK 0.0484 11 H4 0.4900 -4.1833 2.2684 H 1 UNK 0.0484 12 H5 1.4344 -4.7073 0.1782 H 1 UNK 0.1485 13 H6 3.9233 -5.0921 1.6806 H 1 UNK 0.1251 @BOND 1 6 5 2 2 5 4 am 3 4 3 1 4 1 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 4 12 1 12 5 13 1 @MOLECULE FDBF06414 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9610 -2.6300 2.3070 C.3 1 UNK -0.0489 2 C1 1.1820 -4.7240 -0.1500 C.ar 1 UNK 0.0360 3 C2 0.2610 -5.7560 -0.2680 C.ar 1 UNK -0.0403 4 C3 -0.5840 -5.8050 -1.3600 C.ar 1 UNK -0.0600 5 C4 -0.5030 -4.8350 -2.3420 C.ar 1 UNK -0.0616 6 C5 0.4170 -3.8090 -2.2310 C.ar 1 UNK -0.0600 7 C6 1.2600 -3.7510 -1.1380 C.ar 1 UNK -0.0403 8 C7 1.5560 -4.1030 2.2220 C.3 1 UNK 0.0167 9 N 2.0340 -4.6680 0.9580 N.am 1 UNK -0.2742 10 C8 3.2950 -5.1340 0.8630 C.2 1 UNK 0.2067 11 O 3.6920 -5.6030 -0.1840 O.2 1 UNK -0.2790 12 H 1.6120 -2.2168 3.2303 H 1 UNK 0.0245 13 H1 1.5272 -2.0931 1.4894 H 1 UNK 0.0245 14 H2 3.0270 -2.5500 2.2608 H 1 UNK 0.0245 15 H3 0.2075 -6.4861 0.4594 H 1 UNK 0.0636 16 H4 -1.2761 -6.5661 -1.4428 H 1 UNK 0.0618 17 H5 -1.1309 -4.8770 -3.1599 H 1 UNK 0.0618 18 H6 0.4741 -3.0859 -2.9651 H 1 UNK 0.0618 19 H7 1.9471 -2.9854 -1.0557 H 1 UNK 0.0636 20 H8 1.9898 -4.6400 3.0395 H 1 UNK 0.0466 21 H9 0.4900 -4.1833 2.2684 H 1 UNK 0.0466 22 H10 3.9233 -5.0921 1.6806 H 1 UNK 0.1257 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 4 3 ar 5 7 2 ar 6 3 2 ar 7 11 10 2 8 2 9 1 9 10 9 am 10 9 8 1 11 8 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 10 22 1 @MOLECULE FDBF06415 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2380 -1.8790 1.3300 O.3 1 UNK -0.3800 2 C 1.9610 -2.6300 2.3070 C.3 1 UNK 0.0448 3 C1 0.8360 1.7390 0.4110 C.3 1 UNK -0.0632 4 C2 0.6970 0.2230 0.2670 C.3 1 UNK -0.0323 5 C3 1.4670 -0.4700 1.3920 C.3 1 UNK 0.0474 6 C4 1.5560 -4.1030 2.2220 C.3 1 UNK -0.0416 7 H 1.7363 -2.2543 3.2833 H 1 UNK 0.0557 8 H1 3.0108 -2.5380 2.1217 H 1 UNK 0.0557 9 H2 0.2970 2.2230 -0.3765 H 1 UNK 0.0230 10 H3 1.8697 2.0094 0.3542 H 1 UNK 0.0230 11 H4 0.4386 2.0454 1.3560 H 1 UNK 0.0230 12 H5 1.0944 -0.0832 -0.6781 H 1 UNK 0.0285 13 H6 -0.3368 -0.0469 0.3243 H 1 UNK 0.0285 14 H7 1.1317 -0.0956 2.3366 H 1 UNK 0.0560 15 H8 2.5130 -0.2740 1.2809 H 1 UNK 0.0560 16 H9 0.5062 -4.1955 2.4072 H 1 UNK 0.0252 17 H10 2.0982 -4.6648 2.9537 H 1 UNK 0.0252 18 H11 1.7804 -4.4788 1.2456 H 1 UNK 0.0252 @BOND 1 4 3 1 2 4 5 1 3 1 5 1 4 1 2 1 5 6 2 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 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF06416 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.2380 -1.8790 1.3300 O.3 1 UNK -0.3935 2 C 1.9610 -2.6300 2.3070 C.3 1 UNK 0.0597 3 C1 4.2130 -5.0740 2.0560 C.3 1 UNK 0.0989 4 Cl 5.8180 -5.7680 1.6160 Cl 1 UNK -0.1156 5 C2 1.5560 -4.1030 2.2220 C.3 1 UNK 0.0348 6 N 2.0340 -4.6680 0.9580 N.am 1 UNK -0.3122 7 C3 3.2950 -5.1340 0.8630 C.2 1 UNK 0.2278 8 O1 3.6920 -5.6030 -0.1840 O.2 1 UNK -0.2745 9 H 1.4953 -0.9453 1.3845 H 1 UNK 0.2095 10 H1 1.7363 -2.2543 3.2833 H 1 UNK 0.0573 11 H2 3.0108 -2.5380 2.1217 H 1 UNK 0.0573 12 H3 3.7893 -5.6378 2.8606 H 1 UNK 0.0525 13 H4 4.3364 -4.0555 2.3599 H 1 UNK 0.0525 14 H5 1.9898 -4.6400 3.0395 H 1 UNK 0.0484 15 H6 0.4900 -4.1833 2.2684 H 1 UNK 0.0484 16 H7 1.4344 -4.7073 0.1782 H 1 UNK 0.1488 @BOND 1 8 7 2 2 7 6 am 3 7 3 1 4 6 5 1 5 1 2 1 6 4 3 1 7 5 2 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 FDBF06417 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9510 -3.5650 2.0380 O.2 1 UNK -0.2733 2 C 1.4470 -3.4100 1.0240 C.2 1 UNK 0.1084 3 N 1.8190 -4.6870 1.0330 N.2 1 UNK -0.2500 4 C1 0.9640 -5.6410 1.3830 C.2 1 UNK 0.0154 5 C2 -0.3370 -5.2920 1.7310 C.3 1 UNK 0.0615 6 C3 -0.6940 -3.9470 1.7050 C.2 1 UNK 0.2427 7 N1 0.2120 -3.0430 1.3510 N.am 1 UNK -0.1687 8 H 2.1334 -2.6871 0.7568 H 1 UNK 0.1019 9 H1 1.2610 -6.6292 1.3967 H 1 UNK 0.0787 10 H2 -0.5021 -5.6433 2.7281 H 1 UNK 0.0417 11 H3 -0.9404 -5.7376 0.9679 H 1 UNK 0.0417 @BOND 1 2 3 1 2 2 7 2 3 3 4 2 4 7 6 1 5 4 5 1 6 6 5 1 7 6 1 2 8 2 8 1 9 4 9 1 10 5 10 1 11 5 11 1 @MOLECULE FDBF06418 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7040 -7.2160 1.0250 C.3 1 UNK 0.3443 2 F 2.9310 -6.7680 -0.2810 F 1 UNK -0.1785 3 F1 3.5720 -6.5560 1.9010 F 1 UNK -0.1785 4 O 1.3520 -6.9390 1.3950 O.3 1 UNK -0.3384 5 H 2.8788 -8.2704 1.0765 H 1 UNK 0.1359 6 H1 1.1934 -5.9832 1.3484 H 1 UNK 0.2154 @BOND 1 2 1 1 2 1 4 1 3 1 3 1 4 1 5 1 5 4 6 1 @MOLECULE FDBF06419 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9510 -3.5650 2.0380 O.3 1 UNK -0.4167 2 C -2.2390 -2.1660 1.9870 C.3 1 UNK 0.3903 3 F -1.3930 -1.4840 2.8680 F 1 UNK -0.1663 4 F1 -2.0340 -1.6950 0.6860 F 1 UNK -0.1663 5 C1 1.4470 -3.4100 1.0240 C.ar 1 UNK 0.1197 6 N 1.8190 -4.6870 1.0330 N.ar 1 UNK -0.2435 7 C2 0.9640 -5.6410 1.3830 C.ar 1 UNK 0.0343 8 C3 -0.3370 -5.2920 1.7310 C.ar 1 UNK 0.0183 9 C4 -0.6940 -3.9470 1.7050 C.ar 1 UNK 0.2227 10 N1 0.2120 -3.0430 1.3510 N.ar 1 UNK -0.2013 11 H -3.2576 -2.0007 2.2699 H 1 UNK 0.1520 12 H1 2.1334 -2.6871 0.7568 H 1 UNK 0.1048 13 H2 1.2610 -6.6292 1.3967 H 1 UNK 0.0832 14 H3 -1.0222 -6.0144 2.0024 H 1 UNK 0.0686 @BOND 1 4 2 1 2 5 6 ar 3 5 10 ar 4 6 7 ar 5 10 9 ar 6 7 8 ar 7 9 8 ar 8 9 1 1 9 2 1 1 10 2 3 1 11 2 11 1 12 5 12 1 13 7 13 1 14 8 14 1 @MOLECULE FDBF06420 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9510 -3.5650 2.0380 O.2 1 UNK -0.2731 2 O1 1.3520 -6.9390 1.3950 O.2 1 UNK -0.2749 3 C 1.4470 -3.4100 1.0240 C.2 1 UNK 0.0799 4 N 1.8190 -4.6870 1.0330 N.am 1 UNK -0.2779 5 C1 0.9640 -5.6410 1.3830 C.2 1 UNK 0.2266 6 C2 -0.3370 -5.2920 1.7310 C.3 1 UNK 0.1027 7 C3 -0.6940 -3.9470 1.7050 C.2 1 UNK 0.2461 8 N1 0.2120 -3.0430 1.3510 N.am 1 UNK -0.1729 9 H 2.1334 -2.6871 0.7568 H 1 UNK 0.0973 10 H1 2.7387 -4.9277 0.7773 H 1 UNK 0.1555 11 H2 -0.5021 -5.6433 2.7281 H 1 UNK 0.0454 12 H3 -0.9404 -5.7376 0.9679 H 1 UNK 0.0454 @BOND 1 3 4 1 2 3 8 2 3 4 5 am 4 8 7 1 5 5 2 2 6 5 6 1 7 7 6 1 8 7 1 2 9 3 9 1 10 4 10 1 11 6 11 1 12 6 12 1 @MOLECULE FDBF06421 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9510 -3.5650 2.0380 O.2 1 UNK -0.2731 2 C 2.7040 -7.2160 1.0250 C.3 1 UNK 0.3901 3 F 2.9310 -6.7680 -0.2810 F 1 UNK -0.1663 4 F1 3.5720 -6.5560 1.9010 F 1 UNK -0.1663 5 O1 1.3520 -6.9390 1.3950 O.2 1 UNK -0.4202 6 C1 1.4470 -3.4100 1.0240 C.2 1 UNK 0.1123 7 N 1.8190 -4.6870 1.0330 N.2 1 UNK -0.2073 8 C2 0.9640 -5.6410 1.3830 C.2 1 UNK 0.2055 9 C3 -0.3370 -5.2920 1.7310 C.3 1 UNK 0.1022 10 C4 -0.6940 -3.9470 1.7050 C.2 1 UNK 0.2464 11 N1 0.2120 -3.0430 1.3510 N.am 1 UNK -0.1685 12 H 2.8788 -8.2704 1.0765 H 1 UNK 0.1520 13 H1 2.1334 -2.6871 0.7568 H 1 UNK 0.1020 14 H2 -0.5021 -5.6433 2.7281 H 1 UNK 0.0455 15 H3 -0.9404 -5.7376 0.9679 H 1 UNK 0.0455 @BOND 1 3 2 1 2 6 7 1 3 6 11 2 4 2 5 1 5 2 4 1 6 7 8 2 7 11 10 1 8 8 5 1 9 8 9 1 10 10 9 1 11 10 1 2 12 2 12 1 13 6 13 1 14 9 14 1 15 9 15 1 @MOLECULE FDBF06422 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9310 1.2170 1.0790 C.3 1 UNK 0.0274 2 C1 6.7610 0.5410 2.1730 C.3 1 UNK -0.0327 3 C2 6.5320 2.0530 2.2110 C.3 1 UNK -0.0327 4 C3 1.9480 -0.3620 -1.0170 C.ar 1 UNK 0.2708 5 N 2.5260 0.2290 0.0700 N.ar 1 UNK -0.1643 6 C4 3.8930 0.4350 0.0670 C.ar 1 UNK 0.3764 7 N1 4.6090 0.0570 -1.0080 N.ar 1 UNK -0.1407 8 C5 4.0130 -0.5050 -2.0380 C.ar 1 UNK 0.2342 9 N2 2.7000 -0.7140 -2.0470 N.ar 1 UNK -0.1624 10 Cl 4.9600 -0.9830 -3.4130 Cl 1 UNK -0.0407 11 N3 4.4830 0.9970 1.0960 N.pl3 1 UNK -0.2715 12 H 5.9700 1.2502 0.0102 H 1 UNK 0.0500 13 H1 7.7316 0.1525 1.9451 H 1 UNK 0.0284 14 H2 6.5983 -0.2663 2.8562 H 1 UNK 0.0284 15 H3 5.8950 2.4789 2.9578 H 1 UNK 0.0284 16 H4 7.1664 2.9131 2.2615 H 1 UNK 0.0284 17 H5 0.9304 -0.5331 -1.0349 H 1 UNK 0.1620 18 H6 1.9793 0.5033 0.8415 H 1 UNK 0.4575 19 H7 3.9525 1.2706 1.8789 H 1 UNK 0.1534 @BOND 1 10 8 1 2 9 8 ar 3 9 4 ar 4 8 7 ar 5 4 5 ar 6 7 6 ar 7 6 5 ar 8 6 11 1 9 1 11 1 10 1 2 1 11 1 3 1 12 2 3 1 13 1 12 1 14 2 13 1 15 2 14 1 16 3 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 11 19 1 @MOLECULE FDBF06423 28 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4510 -2.1090 2.6240 C.ar 1 UNK 0.0807 2 C1 -1.7610 -1.6160 3.8860 C.ar 1 UNK 0.1465 3 C2 -2.4240 -2.4170 4.7990 C.ar 1 UNK -0.0062 4 C3 -2.7680 -3.7130 4.4620 C.ar 1 UNK 0.0438 5 C4 -2.4550 -4.2120 3.2030 C.ar 1 UNK -0.0414 6 C5 -1.7960 -3.4090 2.2840 C.ar 1 UNK -0.0356 7 Cl -3.5930 -4.7180 5.6130 Cl 1 UNK -0.0834 8 F -1.4260 -0.3500 4.2170 F 1 UNK -0.2035 9 C6 -0.3300 1.6720 0.0570 C.3 1 UNK 0.0071 10 C7 -0.2950 0.1310 -0.0100 C.3 1 UNK 0.1074 11 N 0.9160 -0.1990 0.7910 N.am 1 UNK -0.2705 12 C8 1.9300 0.7750 0.3770 C.3 1 UNK 0.0481 13 C9 1.1690 2.0440 -0.0650 C.3 1 UNK 0.1188 14 F1 1.4850 2.3660 -1.3890 F 1 UNK -0.2438 15 C10 0.5510 -1.2170 1.5770 C.2 1 UNK 0.3164 16 N1 -0.7850 -1.2940 1.6960 N.am 1 UNK -0.1898 17 C11 -1.4040 -0.4850 0.8080 C.2 1 UNK 0.2481 18 O -2.5960 -0.2950 0.6930 O.2 1 UNK -0.2727 19 O1 1.3300 -1.9790 2.1160 O.2 1 UNK -0.2516 20 H -2.6619 -2.0466 5.7324 H 1 UNK 0.0661 21 H1 -2.7128 -5.1793 2.9522 H 1 UNK 0.0633 22 H2 -1.5627 -3.7779 1.3489 H 1 UNK 0.0638 23 H3 -0.8977 2.0819 -0.7521 H 1 UNK 0.0316 24 H4 -0.7940 2.0511 0.9435 H 1 UNK 0.0316 25 H5 -0.3456 -0.2026 -1.0254 H 1 UNK 0.0598 26 H6 2.5806 1.0012 1.1958 H 1 UNK 0.0493 27 H7 2.5326 0.3898 -0.4189 H 1 UNK 0.0493 28 H8 1.4238 2.8956 0.5306 H 1 UNK 0.0668 @BOND 1 14 13 1 2 13 9 1 3 13 12 1 4 10 9 1 5 10 11 1 6 10 17 1 7 12 11 1 8 18 17 2 9 11 15 am 10 17 16 am 11 15 16 am 12 15 19 2 13 16 1 1 14 6 1 ar 15 6 5 ar 16 1 2 ar 17 5 4 ar 18 2 8 1 19 2 3 ar 20 4 3 ar 21 4 7 1 22 3 20 1 23 5 21 1 24 6 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 12 26 1 29 12 27 1 30 13 28 1 @MOLECULE FDBF06424 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.8050 -5.5230 2.8630 N.pl3 1 UNK -0.2238 2 S -1.8050 -6.4220 1.8970 S.3 1 UNK -0.0060 3 O -2.4080 -7.7090 1.8690 O.3 1 UNK -0.2642 4 O1 -1.6740 -5.6490 0.7120 O.3 1 UNK -0.2642 5 C -1.4510 -2.1090 2.6240 C.ar 1 UNK -0.0246 6 C1 -1.7610 -1.6160 3.8860 C.ar 1 UNK 0.1249 7 C2 -2.4240 -2.4170 4.7990 C.ar 1 UNK -0.0063 8 C3 -2.7680 -3.7130 4.4620 C.ar 1 UNK 0.0660 9 C4 -2.4550 -4.2120 3.2030 C.ar 1 UNK 0.0658 10 C5 -1.7960 -3.4090 2.2840 C.ar 1 UNK -0.0352 11 Cl -3.5930 -4.7180 5.6130 Cl 1 UNK -0.0815 12 F -1.4260 -0.3500 4.2170 F 1 UNK -0.2054 13 H -3.6456 -5.9109 3.1980 H 1 UNK 0.1730 14 H1 -1.8763 -8.3032 1.3166 H 1 UNK 0.2435 15 H2 -1.0957 -6.1123 0.0860 H 1 UNK 0.2435 16 H3 -0.9645 -1.5083 1.9403 H 1 UNK 0.0647 17 H4 -2.6619 -2.0466 5.7324 H 1 UNK 0.0661 18 H5 -1.5627 -3.7779 1.3489 H 1 UNK 0.0638 @BOND 1 4 2 1 2 3 2 1 3 2 1 1 4 10 5 ar 5 10 9 ar 6 5 6 ar 7 1 9 1 8 9 8 ar 9 6 12 1 10 6 7 ar 11 8 7 ar 12 8 11 1 13 1 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 7 17 1 18 10 18 1 @MOLECULE FDBF06425 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2320 -6.4770 2.7990 C.3 1 UNK 0.1585 2 Cl 0.9690 -7.4350 1.8550 Cl 1 UNK -0.0989 3 N -2.8050 -5.5230 2.8630 N.pl3 1 UNK -0.2182 4 S -1.8050 -6.4220 1.8970 S.O2 1 UNK 0.0570 5 O -2.4080 -7.7090 1.8690 O.2 1 UNK -0.1540 6 O1 -1.6740 -5.6490 0.7120 O.2 1 UNK -0.1540 7 C1 -1.4510 -2.1090 2.6240 C.ar 1 UNK -0.0246 8 C2 -1.7610 -1.6160 3.8860 C.ar 1 UNK 0.1249 9 C3 -2.4240 -2.4170 4.7990 C.ar 1 UNK -0.0063 10 C4 -2.7680 -3.7130 4.4620 C.ar 1 UNK 0.0660 11 C5 -2.4550 -4.2120 3.2030 C.ar 1 UNK 0.0662 12 C6 -1.7960 -3.4090 2.2840 C.ar 1 UNK -0.0352 13 Cl1 -3.5930 -4.7180 5.6130 Cl 1 UNK -0.0815 14 F -1.4260 -0.3500 4.2170 F 1 UNK -0.2054 15 H 0.1351 -5.4814 2.9369 H 1 UNK 0.0688 16 H1 -0.3839 -6.9365 3.7533 H 1 UNK 0.0688 17 H2 -3.6456 -5.9109 3.1980 H 1 UNK 0.1734 18 H3 -0.9645 -1.5083 1.9403 H 1 UNK 0.0647 19 H4 -2.6619 -2.0466 5.7324 H 1 UNK 0.0661 20 H5 -1.5627 -3.7779 1.3489 H 1 UNK 0.0638 @BOND 1 6 4 2 2 2 1 1 3 5 4 2 4 4 1 1 5 4 3 1 6 12 7 ar 7 12 11 ar 8 7 8 ar 9 3 11 1 10 11 10 ar 11 8 14 1 12 8 9 ar 13 10 9 ar 14 10 13 1 15 1 15 1 16 1 16 1 17 3 17 1 18 7 18 1 19 9 19 1 20 12 20 1 @MOLECULE FDBF06426 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3300 1.6720 0.0570 C.3 1 UNK 0.0070 2 C1 -0.2950 0.1310 -0.0100 C.3 1 UNK 0.1068 3 N 0.9160 -0.1990 0.7910 N.am 1 UNK -0.2709 4 C2 1.9300 0.7750 0.3770 C.3 1 UNK 0.0481 5 C3 1.1690 2.0440 -0.0650 C.3 1 UNK 0.1188 6 F 1.4850 2.3660 -1.3890 F 1 UNK -0.2438 7 C4 0.5510 -1.2170 1.5770 C.2 1 UNK 0.3092 8 N1 -0.7850 -1.2940 1.6960 N.am 1 UNK -0.2385 9 C5 -1.4040 -0.4850 0.8080 C.2 1 UNK 0.2411 10 O -2.5960 -0.2950 0.6930 O.2 1 UNK -0.2733 11 O1 1.3300 -1.9790 2.1160 O.2 1 UNK -0.2522 12 H -0.7384 2.0099 0.9865 H 1 UNK 0.0316 13 H1 -0.9443 2.1190 -0.6965 H 1 UNK 0.0316 14 H2 -0.3456 -0.2026 -1.0254 H 1 UNK 0.0598 15 H3 2.5042 0.3863 -0.4379 H 1 UNK 0.0493 16 H4 2.6072 0.9904 1.1769 H 1 UNK 0.0493 17 H5 1.4238 2.8956 0.5306 H 1 UNK 0.0668 18 H6 -1.2528 -1.8661 2.3464 H 1 UNK 0.1591 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 1 6 3 7 am 7 4 5 1 8 5 6 1 9 7 8 am 10 7 11 2 11 8 9 am 12 9 10 2 13 1 12 1 14 1 13 1 15 2 14 1 16 4 15 1 17 4 16 1 18 5 17 1 19 8 18 1 @MOLECULE FDBF06427 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4970 -2.4810 -1.3530 C.3 1 UNK -0.0624 2 C1 -0.4120 -4.0040 -1.2310 C.3 1 UNK -0.0439 3 C2 -1.7020 -4.8010 -1.4280 C.3 1 UNK -0.0502 4 C3 -1.1000 -4.6560 -0.0290 C.3 1 UNK -0.0502 5 H 0.0234 -2.1640 -2.2325 H 1 UNK 0.0232 6 H1 -0.0507 -2.0288 -0.4921 H 1 UNK 0.0232 7 H2 -1.5231 -2.1853 -1.4197 H 1 UNK 0.0232 8 H3 0.5713 -4.0391 -1.6515 H 1 UNK 0.0298 9 H4 -1.6751 -5.7475 -1.9264 H 1 UNK 0.0268 10 H5 -2.6573 -4.5978 -1.8651 H 1 UNK 0.0268 11 H6 -0.6517 -5.5008 0.4509 H 1 UNK 0.0268 12 H7 -1.4592 -4.3093 0.9174 H 1 UNK 0.0268 @BOND 1 3 2 1 2 3 4 1 3 1 2 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 FDBF06428 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8510 -1.9060 -1.2520 N.4 1 UNK 0.2187 2 C -0.4970 -2.4810 -1.3530 C.3 1 UNK -0.0325 3 C1 -0.4120 -4.0040 -1.2310 C.3 1 UNK -0.0009 4 C2 -1.7020 -4.8010 -1.4280 C.3 1 UNK -0.0450 5 C3 -1.1000 -4.6560 -0.0290 C.3 1 UNK -0.0450 6 H 0.7946 -0.8908 -1.3333 H 1 UNK 0.1994 7 H1 1.4352 -2.2752 -2.0022 H 1 UNK 0.1994 8 H2 1.2592 -2.1527 -0.3504 H 1 UNK 0.1994 9 H3 -0.9253 -2.2222 -2.2988 H 1 UNK 0.0816 10 H4 -1.1100 -2.0937 -0.5662 H 1 UNK 0.0816 11 H5 0.5713 -4.0391 -1.6515 H 1 UNK 0.0352 12 H6 -1.6751 -5.7475 -1.9264 H 1 UNK 0.0270 13 H7 -2.6573 -4.5978 -1.8651 H 1 UNK 0.0270 14 H8 -0.6517 -5.5008 0.4509 H 1 UNK 0.0270 15 H9 -1.4592 -4.3093 0.9174 H 1 UNK 0.0270 @BOND 1 4 3 1 2 4 5 1 3 2 1 1 4 2 3 1 5 3 5 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 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 @MOLECULE FDBF06429 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8380 -0.6690 -0.4590 C.3 1 UNK -0.0449 2 N 0.8510 -1.9060 -1.2520 N.4 1 UNK 0.2250 3 C1 -0.4970 -2.4810 -1.3530 C.3 1 UNK -0.0310 4 C2 -0.4120 -4.0040 -1.2310 C.3 1 UNK -0.0008 5 C3 -1.7020 -4.8010 -1.4280 C.3 1 UNK -0.0450 6 C4 -1.1000 -4.6560 -0.0290 C.3 1 UNK -0.0450 7 H 1.8299 -0.2719 -0.4013 H 1 UNK 0.0777 8 H1 0.4808 -0.8812 0.5271 H 1 UNK 0.0777 9 H2 0.1938 0.0469 -0.9253 H 1 UNK 0.0777 10 H3 1.1959 -1.6978 -2.1891 H 1 UNK 0.2011 11 H4 1.4588 -2.5821 -0.7894 H 1 UNK 0.2011 12 H5 -0.9253 -2.2222 -2.2988 H 1 UNK 0.0816 13 H6 -1.1100 -2.0937 -0.5662 H 1 UNK 0.0816 14 H7 0.5713 -4.0391 -1.6515 H 1 UNK 0.0352 15 H8 -1.6751 -5.7475 -1.9264 H 1 UNK 0.0270 16 H9 -2.6573 -4.5978 -1.8651 H 1 UNK 0.0270 17 H10 -0.6517 -5.5008 0.4509 H 1 UNK 0.0270 18 H11 -1.4592 -4.3093 0.9174 H 1 UNK 0.0270 @BOND 1 5 4 1 2 5 6 1 3 3 2 1 4 3 4 1 5 2 1 1 6 4 6 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 FDBF06430 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4600 -1.9520 -2.9280 C.3 1 UNK 0.0946 2 C1 -4.0750 -0.9320 -1.9680 C.3 1 UNK -0.0281 3 O -3.0480 -1.2910 -4.1250 O.3 1 UNK -0.4894 4 C2 -3.9910 -1.1110 -5.0870 C.ar 1 UNK 0.1210 5 C3 -5.3110 -1.4560 -4.8380 C.ar 1 UNK -0.0185 6 C4 -6.2700 -1.2650 -5.8140 C.ar 1 UNK -0.0399 7 C5 -5.9120 -0.7430 -7.0440 C.ar 1 UNK 0.0412 8 C6 -4.5940 -0.4040 -7.2970 C.ar 1 UNK -0.0399 9 C7 -3.6340 -0.5870 -6.3210 C.ar 1 UNK -0.0185 10 Cl -7.1170 -0.5120 -8.2720 Cl 1 UNK -0.0835 11 C8 -2.2480 -2.6110 -2.2650 C.3 1 UNK -0.0281 12 H -4.1864 -2.7006 -3.1663 H 1 UNK 0.0727 13 H1 -3.3486 -0.1834 -1.7297 H 1 UNK 0.0265 14 H2 -4.3840 -1.4273 -1.0713 H 1 UNK 0.0265 15 H3 -4.9225 -0.4719 -2.4315 H 1 UNK 0.0265 16 H4 -5.5767 -1.8552 -3.9242 H 1 UNK 0.0654 17 H5 -7.2541 -1.5119 -5.6253 H 1 UNK 0.0633 18 H6 -4.3286 -0.0144 -8.2151 H 1 UNK 0.0633 19 H7 -2.6514 -0.3340 -6.5096 H 1 UNK 0.0654 20 H8 -1.5212 -1.8628 -2.0265 H 1 UNK 0.0265 21 H9 -1.8181 -3.3245 -2.9366 H 1 UNK 0.0265 22 H10 -2.5574 -3.1064 -1.3685 H 1 UNK 0.0265 @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 3 1 9 3 1 1 10 1 11 1 11 1 2 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 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF06431 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8270 -0.6970 4.1100 C.3 1 UNK 0.1072 2 C1 2.2630 1.9470 1.2250 C.3 1 UNK -0.0234 3 C2 2.1430 0.4620 0.9950 C.2 1 UNK 0.0515 4 N 1.6940 -0.2950 1.9240 N.2 1 UNK -0.0949 5 O 1.3090 0.2630 3.1680 O.2 1 UNK -0.3971 6 C3 2.5530 -0.1310 -0.3280 C.3 1 UNK -0.0234 7 H 0.5579 -0.2008 5.0190 H 1 UNK 0.0687 8 H1 1.5933 -1.4165 4.3098 H 1 UNK 0.0687 9 H2 -0.0312 -1.1927 3.7067 H 1 UNK 0.0687 10 H3 2.6537 2.4138 0.3450 H 1 UNK 0.0290 11 H4 2.9226 2.1283 2.0478 H 1 UNK 0.0290 12 H5 1.2978 2.3529 1.4455 H 1 UNK 0.0290 13 H6 2.9003 0.6470 -0.9753 H 1 UNK 0.0290 14 H7 1.7127 -0.6191 -0.7758 H 1 UNK 0.0290 15 H8 3.3372 -0.8421 -0.1724 H 1 UNK 0.0290 @BOND 1 6 3 1 2 3 2 1 3 3 4 2 4 4 5 1 5 5 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 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF06432 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2990 2.5530 6.0250 C.3 1 UNK 0.0421 2 C1 -3.5530 1.7570 5.6560 C.3 1 UNK -0.0552 3 C2 0.4420 0.0130 5.4100 C.3 1 UNK 0.0896 4 O -0.6770 0.9040 5.1610 O.3 1 UNK -0.4649 5 C3 -1.1400 1.6080 6.2070 C.2 1 UNK 0.3068 6 O1 -0.6260 1.4830 7.2930 O.2 1 UNK -0.2509 7 C4 0.8270 -0.6970 4.1100 C.3 1 UNK -0.0306 8 H -2.4706 3.0867 6.9364 H 1 UNK 0.0375 9 H1 -2.0739 3.2470 5.2423 H 1 UNK 0.0375 10 H2 -3.7781 1.0630 6.4387 H 1 UNK 0.0235 11 H3 -3.3814 1.2234 4.7446 H 1 UNK 0.0235 12 H4 -4.3763 2.4281 5.5267 H 1 UNK 0.0235 13 H5 1.2763 0.5794 5.7678 H 1 UNK 0.0694 14 H6 0.1632 -0.7135 6.1444 H 1 UNK 0.0694 15 H7 1.1057 0.0297 3.3758 H 1 UNK 0.0262 16 H8 -0.0073 -1.2635 3.7524 H 1 UNK 0.0262 17 H9 1.6518 -1.3536 4.2930 H 1 UNK 0.0262 @BOND 1 7 3 1 2 4 3 1 3 4 5 1 4 2 1 1 5 1 5 1 6 5 6 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 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF06433 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.5290 3.2650 7.2430 O.3 1 UNK -0.3809 2 C -2.2990 2.5530 6.0250 C.3 1 UNK 0.1488 3 C1 -3.5530 1.7570 5.6560 C.3 1 UNK -0.0285 4 C2 0.4420 0.0130 5.4100 C.3 1 UNK 0.0897 5 O1 -0.6770 0.9040 5.1610 O.3 1 UNK -0.4631 6 C3 -1.1400 1.6080 6.2070 C.2 1 UNK 0.3357 7 O2 -0.6260 1.4830 7.2930 O.2 1 UNK -0.2479 8 C4 0.8270 -0.6970 4.1100 C.3 1 UNK -0.0306 9 H -3.2753 3.8735 7.1258 H 1 UNK 0.2105 10 H1 -2.0735 3.2472 5.2426 H 1 UNK 0.0707 11 H2 -3.7780 1.0630 6.4387 H 1 UNK 0.0260 12 H3 -3.3814 1.2234 4.7446 H 1 UNK 0.0260 13 H4 -4.3763 2.4281 5.5268 H 1 UNK 0.0260 14 H5 1.2763 0.5794 5.7678 H 1 UNK 0.0694 15 H6 0.1632 -0.7135 6.1444 H 1 UNK 0.0694 16 H7 1.1057 0.0297 3.3758 H 1 UNK 0.0262 17 H8 -0.0073 -1.2635 3.7524 H 1 UNK 0.0262 18 H9 1.6518 -1.3536 4.2930 H 1 UNK 0.0262 @BOND 1 8 4 1 2 5 4 1 3 5 6 1 4 3 2 1 5 2 6 1 6 2 1 1 7 6 7 2 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 8 16 1 16 8 17 1 17 8 18 1 @MOLECULE FDBF06434 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2630 1.9470 1.2250 C.3 1 UNK -0.0234 2 C1 2.1430 0.4620 0.9950 C.2 1 UNK 0.0513 3 N 1.6940 -0.2950 1.9240 N.2 1 UNK -0.0971 4 O 1.3090 0.2630 3.1680 O.2 1 UNK -0.4093 5 C2 2.5530 -0.1310 -0.3280 C.3 1 UNK -0.0234 6 H 1.9280 2.1830 2.2134 H 1 UNK 0.0290 7 H1 1.6610 2.4684 0.5104 H 1 UNK 0.0290 8 H2 3.2851 2.2436 1.1144 H 1 UNK 0.0290 9 H3 0.9802 -0.2911 3.8483 H 1 UNK 0.3278 10 H4 2.9003 0.6470 -0.9753 H 1 UNK 0.0290 11 H5 1.7127 -0.6191 -0.7758 H 1 UNK 0.0290 12 H6 3.3372 -0.8421 -0.1724 H 1 UNK 0.0290 @BOND 1 1 2 1 2 2 3 2 3 2 5 1 4 3 4 1 5 1 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 @MOLECULE FDBF06435 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0030 1.2320 -2.7160 C.3 1 UNK 0.0368 2 C1 -3.5080 2.5130 -4.0710 C.3 1 UNK 0.0527 3 C2 -4.1920 2.3900 -5.4350 C.3 1 UNK -0.0390 4 C3 -4.4840 3.1270 -3.0650 C.3 1 UNK -0.0390 5 O -3.1100 1.2180 -3.6190 O.3 1 UNK -0.3803 6 H -1.7672 0.2296 -2.4252 H 1 UNK 0.0524 7 H1 -2.2575 1.8045 -1.8486 H 1 UNK 0.0524 8 H2 -1.1552 1.6723 -3.1979 H 1 UNK 0.0524 9 H3 -2.6455 3.1400 -4.1597 H 1 UNK 0.0590 10 H4 -5.0545 1.7630 -5.3462 H 1 UNK 0.0254 11 H5 -3.5098 1.9606 -6.1387 H 1 UNK 0.0254 12 H6 -4.4898 3.3604 -5.7735 H 1 UNK 0.0254 13 H7 -5.3464 2.4999 -2.9764 H 1 UNK 0.0254 14 H8 -4.7818 4.0973 -3.4036 H 1 UNK 0.0254 15 H9 -4.0062 3.2131 -2.1115 H 1 UNK 0.0254 @BOND 1 3 2 1 2 2 5 1 3 2 4 1 4 5 1 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 @MOLECULE FDBF06436 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0030 1.2320 -2.7160 C.3 1 UNK 0.1133 2 N -1.7530 -0.1270 -2.2290 N.am 1 UNK -0.2952 3 C1 -1.1730 -1.0360 -3.0370 C.2 1 UNK 0.2016 4 O -0.7740 -0.7060 -4.1330 O.2 1 UNK -0.2795 5 C2 -3.5080 2.5130 -4.0710 C.3 1 UNK 0.0551 6 C3 -4.1920 2.3900 -5.4350 C.3 1 UNK -0.0389 7 C4 -4.4840 3.1270 -3.0650 C.3 1 UNK -0.0389 8 O1 -3.1100 1.2180 -3.6190 O.3 1 UNK -0.3589 9 H -2.2260 1.8722 -1.8882 H 1 UNK 0.0769 10 H1 -1.1335 1.5948 -3.2232 H 1 UNK 0.0769 11 H2 -2.0088 -0.3760 -1.3115 H 1 UNK 0.1506 12 H3 -1.0684 -2.0134 -2.7227 H 1 UNK 0.1252 13 H4 -2.6455 3.1400 -4.1597 H 1 UNK 0.0591 14 H5 -5.0545 1.7630 -5.3462 H 1 UNK 0.0254 15 H6 -3.5098 1.9606 -6.1387 H 1 UNK 0.0254 16 H7 -4.4898 3.3604 -5.7735 H 1 UNK 0.0254 17 H8 -5.3464 2.4999 -2.9764 H 1 UNK 0.0254 18 H9 -4.7818 4.0973 -3.4036 H 1 UNK 0.0254 19 H10 -4.0062 3.2131 -2.1115 H 1 UNK 0.0254 @BOND 1 6 5 1 2 4 3 2 3 5 8 1 4 5 7 1 5 8 1 1 6 3 2 am 7 1 2 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 @MOLECULE FDBF06440 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9023 -0.0207 -0.0044 C.1 1 UNK -0.1170 2 C1 2.0924 -0.0207 -0.0044 C.1 1 UNK -0.0803 3 C2 3.5364 -0.0207 -0.0044 C.3 1 UNK 0.0896 4 C3 4.0301 0.6834 1.2714 C.3 1 UNK -0.0326 5 C4 4.0496 -1.4695 -0.0290 C.3 1 UNK -0.0326 6 N 3.9674 0.7007 -1.2021 N.am 1 UNK -0.3022 7 C5 5.2724 0.9331 -1.5410 C.2 1 UNK 0.2010 8 O 6.2602 0.5880 -0.9087 O.2 1 UNK -0.2795 9 H -0.1637 -0.0211 -0.0020 H 1 UNK 0.1229 10 H1 3.6302 0.2022 2.1724 H 1 UNK 0.0260 11 H2 3.7153 1.7341 1.2925 H 1 UNK 0.0260 12 H3 5.1218 0.6688 1.3530 H 1 UNK 0.0260 13 H4 3.6956 -2.0351 0.8409 H 1 UNK 0.0260 14 H5 5.1440 -1.5151 -0.0226 H 1 UNK 0.0260 15 H6 3.7092 -1.9972 -0.9284 H 1 UNK 0.0260 16 H7 3.2523 1.0164 -1.8453 H 1 UNK 0.1499 17 H8 5.3549 1.4898 -2.4889 H 1 UNK 0.1251 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 am 7 7 8 2 8 1 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 7 17 1 @MOLECULE FDBF06441 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0980 0.4530 -6.5010 N.3 1 UNK -0.1530 2 S 4.8210 0.9660 -7.7030 S.3 1 UNK -0.1294 3 C 3.4940 1.7080 -8.6920 C.3 1 UNK -0.0125 4 C1 5.7080 2.4120 -7.0600 C.3 1 UNK -0.0125 5 S1 3.1380 -0.8910 -6.6220 S.3 1 UNK -0.0140 6 O 4.0060 -1.9800 -6.9010 O.3 1 UNK -0.2662 7 O1 2.0490 -0.5310 -7.4600 O.3 1 UNK -0.2662 8 H 3.5019 1.2116 -6.1701 H 1 UNK 0.1603 9 H1 3.9049 2.1142 -9.5926 H 1 UNK 0.0345 10 H2 3.0244 2.4885 -8.1305 H 1 UNK 0.0345 11 H3 2.7699 0.9591 -8.9363 H 1 UNK 0.0345 12 H4 6.2696 2.8661 -7.8495 H 1 UNK 0.0345 13 H5 6.3731 2.1047 -6.2802 H 1 UNK 0.0345 14 H6 5.0044 3.1181 -6.6710 H 1 UNK 0.0345 15 H7 3.4865 -2.7952 -6.9813 H 1 UNK 0.2433 16 H8 1.4545 -1.2907 -7.5619 H 1 UNK 0.2433 @BOND 1 3 2 1 2 2 4 1 3 2 1 1 4 7 5 1 5 6 5 1 6 5 1 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 6 15 1 15 7 16 1 @MOLECULE FDBF06442 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.0980 0.4530 -6.5010 N.3 1 UNK -0.2864 2 S 4.8210 0.9660 -7.7030 S.3 1 UNK -0.1531 3 C 3.4940 1.7080 -8.6920 C.3 1 UNK -0.0142 4 C1 5.7080 2.4120 -7.0600 C.3 1 UNK -0.0142 5 H 3.5584 -0.3742 -6.7561 H 1 UNK 0.1305 6 H1 3.4685 1.1744 -6.1493 H 1 UNK 0.1305 7 H2 2.8972 0.9334 -9.1265 H 1 UNK 0.0345 8 H3 3.9207 2.3076 -9.4687 H 1 UNK 0.0345 9 H4 2.8813 2.3207 -8.0643 H 1 UNK 0.0345 10 H5 6.5260 2.0871 -6.4516 H 1 UNK 0.0345 11 H6 5.0409 3.0074 -6.4724 H 1 UNK 0.0345 12 H7 6.0803 2.9943 -7.8768 H 1 UNK 0.0345 @BOND 1 1 2 1 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 FDBF06443 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3570 -2.7060 -1.8930 C.3 1 UNK 0.0036 2 N 0.7380 -1.9620 -1.2650 N.am 1 UNK -0.2987 3 C1 1.7640 -2.6260 -0.6950 C.2 1 UNK 0.2737 4 O 2.6720 -2.0080 -0.1730 O.2 1 UNK -0.2628 5 S 1.7870 -4.3870 -0.7040 S.3 1 UNK -0.0709 6 C2 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0036 7 C3 3.3440 -4.6850 0.1710 C.3 1 UNK -0.0093 8 H -1.0747 -2.0181 -2.2887 H 1 UNK 0.0429 9 H1 -0.8273 -3.3319 -1.1636 H 1 UNK 0.0429 10 H2 0.0314 -3.3113 -2.6853 H 1 UNK 0.0429 11 H3 -0.1654 -0.1497 -1.7508 H 1 UNK 0.0429 12 H4 1.5816 -0.1257 -1.7681 H 1 UNK 0.0429 13 H5 0.7232 -0.1457 -0.2463 H 1 UNK 0.0429 14 H6 3.5114 -5.7387 0.2523 H 1 UNK 0.0345 15 H7 3.2910 -4.2557 1.1497 H 1 UNK 0.0345 16 H8 4.1497 -4.2367 -0.3719 H 1 UNK 0.0345 @BOND 1 1 2 1 2 2 6 1 3 2 3 am 4 5 3 1 5 5 7 1 6 3 4 2 7 1 8 1 8 1 9 1 9 1 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 FDBF06444 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.7380 -1.9620 -1.2650 N.am 1 UNK -0.3094 2 C 1.7640 -2.6260 -0.6950 C.2 1 UNK 0.2720 3 O 2.6720 -2.0080 -0.1730 O.2 1 UNK -0.2630 4 S 1.7870 -4.3870 -0.7040 S.3 1 UNK -0.0630 5 C1 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0008 6 C2 3.5800 -6.1690 0.2840 C.ar 1 UNK -0.0371 7 C3 4.2770 -6.8360 -0.7060 C.ar 1 UNK -0.0578 8 C4 4.4970 -8.1970 -0.5990 C.ar 1 UNK -0.0615 9 C5 4.0120 -8.8920 0.4930 C.ar 1 UNK -0.0617 10 C6 3.3110 -8.2260 1.4800 C.ar 1 UNK -0.0615 11 C7 3.0950 -6.8650 1.3760 C.ar 1 UNK -0.0578 12 C8 3.3440 -4.6850 0.1710 C.3 1 UNK 0.0276 13 H 0.0021 -2.4618 -1.6867 H 1 UNK 0.1492 14 H1 1.5917 -0.1311 -0.7594 H 1 UNK 0.0426 15 H2 -0.1554 -0.1550 -0.7420 H 1 UNK 0.0426 16 H3 0.7030 -0.1350 -2.2638 H 1 UNK 0.0426 17 H4 4.6331 -6.3184 -1.5247 H 1 UNK 0.0621 18 H5 5.0234 -8.6939 -1.3345 H 1 UNK 0.0618 19 H6 4.1735 -9.9083 0.5711 H 1 UNK 0.0618 20 H7 2.9486 -8.7450 2.2951 H 1 UNK 0.0618 21 H8 2.5716 -6.3679 2.1135 H 1 UNK 0.0621 22 H9 3.2907 -4.2567 1.1501 H 1 UNK 0.0430 23 H10 4.1497 -4.2358 -0.3712 H 1 UNK 0.0430 @BOND 1 1 5 1 2 1 2 am 3 7 8 ar 4 7 6 ar 5 4 2 1 6 4 12 1 7 2 3 2 8 8 9 ar 9 12 6 1 10 6 11 ar 11 9 10 ar 12 11 10 ar 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 9 19 1 20 10 20 1 21 11 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF06445 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3570 -2.7060 -1.8930 C.3 1 UNK 0.0121 2 N 0.7380 -1.9620 -1.2650 N.am 1 UNK -0.3064 3 C1 1.7640 -2.6260 -0.6950 C.2 1 UNK 0.2717 4 O 2.6720 -2.0080 -0.1730 O.2 1 UNK -0.2630 5 S 1.7870 -4.3870 -0.7040 S.3 1 UNK -0.0711 6 C2 3.3440 -4.6850 0.1710 C.3 1 UNK -0.0093 7 C3 -0.0290 -2.9490 -3.3670 C.3 1 UNK -0.0402 8 C4 -1.1720 -3.7260 -4.0230 C.3 1 UNK -0.0639 9 H -0.4812 -3.6453 -1.3957 H 1 UNK 0.0462 10 H1 -1.2619 -2.1400 -1.8177 H 1 UNK 0.0462 11 H2 0.7247 -0.9776 -1.2592 H 1 UNK 0.1495 12 H3 3.5114 -5.7387 0.2523 H 1 UNK 0.0345 13 H4 3.2910 -4.2557 1.1497 H 1 UNK 0.0345 14 H5 4.1497 -4.2367 -0.3719 H 1 UNK 0.0345 15 H6 0.0951 -2.0097 -3.8642 H 1 UNK 0.0278 16 H7 0.8760 -3.5150 -3.4422 H 1 UNK 0.0278 17 H8 -2.0771 -3.1602 -3.9479 H 1 UNK 0.0230 18 H9 -1.2963 -4.6653 -3.5258 H 1 UNK 0.0230 19 H10 -0.9421 -3.8960 -5.0541 H 1 UNK 0.0230 @BOND 1 8 7 1 2 7 1 1 3 1 2 1 4 2 3 am 5 5 3 1 6 5 6 1 7 3 4 2 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 16 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF06446 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3830 -0.6260 -0.7920 C.3 1 UNK 0.3875 2 F -3.5570 -1.6280 -1.7540 F 1 UNK -0.1711 3 F1 -2.7850 -1.1740 0.3480 F 1 UNK -0.1711 4 F2 -4.6280 -0.0850 -0.4520 F 1 UNK -0.1711 5 C1 -2.4860 0.4750 -1.3600 C.3 1 UNK 0.0310 6 H -2.9438 0.8937 -2.2318 H 1 UNK 0.0316 7 H1 -1.5345 0.0608 -1.6208 H 1 UNK 0.0316 8 H2 -2.3521 1.2407 -0.6247 H 1 UNK 0.0316 @BOND 1 2 1 1 2 5 1 1 3 1 4 1 4 1 3 1 5 5 6 1 6 5 7 1 7 5 8 1 @MOLECULE FDBF06447 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1400 1.0740 -2.6070 C.3 1 UNK -0.0571 2 C1 -3.3830 -0.6260 -0.7920 C.3 1 UNK 0.3899 3 F -3.5570 -1.6280 -1.7540 F 1 UNK -0.1708 4 F1 -2.7850 -1.1740 0.3480 F 1 UNK -0.1708 5 F2 -4.6280 -0.0850 -0.4520 F 1 UNK -0.1708 6 C2 -2.4860 0.4750 -1.3600 C.3 1 UNK 0.0400 7 H -2.5122 1.8441 -3.0040 H 1 UNK 0.0232 8 H1 -4.0915 1.4884 -2.3466 H 1 UNK 0.0232 9 H2 -3.2736 0.3083 -3.3424 H 1 UNK 0.0232 10 H3 -2.3524 1.2408 -0.6247 H 1 UNK 0.0349 11 H4 -1.5346 0.0605 -1.6207 H 1 UNK 0.0349 @BOND 1 1 6 1 2 3 2 1 3 6 2 1 4 2 5 1 5 2 4 1 6 1 7 1 7 1 8 1 8 1 9 1 9 6 10 1 10 6 11 1 @MOLECULE FDBF06448 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1400 1.0740 -2.6070 C.3 1 UNK -0.0379 2 C1 -1.2850 2.0320 -3.9870 C.ar 1 UNK 0.0835 3 C2 -2.3200 2.2400 -3.0940 C.ar 1 UNK -0.0260 4 C3 -2.5950 3.5170 -2.6410 C.ar 1 UNK -0.0570 5 C4 -1.8420 4.5860 -3.0880 C.ar 1 UNK -0.0614 6 C5 -0.8110 4.3780 -3.9850 C.ar 1 UNK -0.0600 7 C6 -0.5330 3.1020 -4.4350 C.ar 1 UNK -0.0370 8 S -0.9300 0.4040 -4.5600 S.3 1 UNK -0.0682 9 O 0.1840 0.5200 -5.4340 O.3 1 UNK -0.2765 10 O1 -2.1720 -0.1620 -4.9550 O.3 1 UNK -0.2765 11 H -2.7847 0.1732 -3.0622 H 1 UNK 0.0278 12 H1 -4.1662 1.2254 -2.8693 H 1 UNK 0.0278 13 H2 -3.0515 0.9952 -1.5436 H 1 UNK 0.0278 14 H3 -3.3627 3.6719 -1.9690 H 1 UNK 0.0621 15 H4 -2.0493 5.5396 -2.7522 H 1 UNK 0.0618 16 H5 -0.2487 5.1765 -4.3186 H 1 UNK 0.0618 17 H6 0.2360 2.9474 -5.1056 H 1 UNK 0.0636 18 H7 0.4183 -0.3565 -5.7772 H 1 UNK 0.2421 19 H8 -2.0273 -1.0644 -5.2801 H 1 UNK 0.2421 @BOND 1 9 8 1 2 10 8 1 3 8 2 1 4 7 2 ar 5 7 6 ar 6 2 3 ar 7 6 5 ar 8 3 4 ar 9 3 1 1 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 9 18 1 19 10 19 1 @MOLECULE FDBF06449 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.1400 1.0740 -2.6070 C.3 1 UNK -0.0287 2 C1 -1.2850 2.0320 -3.9870 C.ar 1 UNK 0.0837 3 C2 -2.3200 2.2400 -3.0940 C.ar 1 UNK -0.0232 4 C3 -2.5950 3.5170 -2.6410 C.ar 1 UNK -0.0568 5 C4 -1.8420 4.5860 -3.0880 C.ar 1 UNK -0.0614 6 C5 -0.8110 4.3780 -3.9850 C.ar 1 UNK -0.0600 7 C6 -0.5330 3.1020 -4.4350 C.ar 1 UNK -0.0370 8 S -0.9300 0.4040 -4.5600 S.3 1 UNK -0.0682 9 O 0.1840 0.5200 -5.4340 O.3 1 UNK -0.2765 10 O1 -2.1720 -0.1620 -4.9550 O.3 1 UNK -0.2765 11 C7 -2.4860 0.4750 -1.3600 C.3 1 UNK -0.0612 12 H -3.1927 0.3300 -3.3742 H 1 UNK 0.0311 13 H1 -4.1273 1.4087 -2.3658 H 1 UNK 0.0311 14 H2 -3.3627 3.6719 -1.9690 H 1 UNK 0.0621 15 H3 -2.0493 5.5396 -2.7522 H 1 UNK 0.0618 16 H4 -0.2487 5.1765 -4.3186 H 1 UNK 0.0618 17 H5 0.2360 2.9474 -5.1056 H 1 UNK 0.0636 18 H6 0.4183 -0.3565 -5.7772 H 1 UNK 0.2421 19 H7 -2.0273 -1.0644 -5.2801 H 1 UNK 0.2421 20 H8 -1.4987 0.1402 -1.6009 H 1 UNK 0.0233 21 H9 -3.0689 -0.3530 -1.0143 H 1 UNK 0.0233 22 H10 -2.4331 1.2189 -0.5927 H 1 UNK 0.0233 @BOND 1 9 8 1 2 10 8 1 3 8 2 1 4 7 2 ar 5 7 6 ar 6 2 3 ar 7 6 5 ar 8 3 4 ar 9 3 1 1 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 9 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF06450 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8090 1.8240 -1.3520 N.am 1 UNK -0.3046 2 C 0.1960 2.1680 -2.1810 C.2 1 UNK 0.2008 3 O 0.1050 3.1670 -2.8630 O.2 1 UNK -0.2795 4 C1 -0.6540 0.6820 -0.4480 C.3 1 UNK 0.0814 5 C2 -1.7580 -0.3410 -0.7240 C.3 1 UNK -0.0353 6 C3 -0.8270 1.5110 2.0590 C.1 1 UNK -0.1173 7 C4 -0.7500 1.1430 0.9470 C.1 1 UNK -0.0835 8 H -1.6473 2.3402 -1.3539 H 1 UNK 0.1496 9 H1 1.0433 1.5814 -2.2357 H 1 UNK 0.1251 10 H2 0.3014 0.2278 -0.6085 H 1 UNK 0.0633 11 H3 -2.7134 0.1132 -0.5635 H 1 UNK 0.0257 12 H4 -1.6443 -1.1753 -0.0638 H 1 UNK 0.0257 13 H5 -1.6883 -0.6763 -1.7377 H 1 UNK 0.0257 14 H6 -0.8922 1.8226 3.0006 H 1 UNK 0.1229 @BOND 1 3 2 2 2 2 1 am 3 1 4 1 4 5 4 1 5 4 7 1 6 7 6 3 7 1 8 1 8 2 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 5 13 1 13 6 14 1 @MOLECULE FDBF06451 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.8090 1.8240 -1.3520 N.am 1 UNK -0.3011 2 C 0.1960 2.1680 -2.1810 C.2 1 UNK 0.2286 3 O 0.1050 3.1670 -2.8630 O.2 1 UNK -0.2745 4 C1 -0.6540 0.6820 -0.4480 C.3 1 UNK 0.0817 5 C2 -1.7580 -0.3410 -0.7240 C.3 1 UNK -0.0353 6 C3 -0.8270 1.5110 2.0590 C.1 1 UNK -0.1173 7 C4 -0.7500 1.1430 0.9470 C.1 1 UNK -0.0834 8 C5 1.4330 1.3110 -2.2620 C.3 1 UNK 0.0989 9 Cl 2.5190 1.9430 -3.5550 Cl 1 UNK -0.1156 10 H -1.6473 2.3402 -1.3539 H 1 UNK 0.1499 11 H1 0.3014 0.2278 -0.6085 H 1 UNK 0.0633 12 H2 -2.7134 0.1132 -0.5635 H 1 UNK 0.0257 13 H3 -1.6443 -1.1753 -0.0638 H 1 UNK 0.0257 14 H4 -1.6883 -0.6763 -1.7377 H 1 UNK 0.0257 15 H5 -0.8922 1.8226 3.0006 H 1 UNK 0.1229 16 H6 1.9453 1.3346 -1.3229 H 1 UNK 0.0525 17 H7 1.1544 0.3037 -2.4913 H 1 UNK 0.0525 @BOND 1 9 8 1 2 3 2 2 3 8 2 1 4 2 1 am 5 1 4 1 6 5 4 1 7 4 7 1 8 7 6 3 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 8 16 1 16 8 17 1 @MOLECULE FDBF06452 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3600 1.9760 -0.0000 N.4 1 UNK 0.2337 2 C 2.0350 1.6430 -1.2620 C.3 1 UNK -0.0440 3 C1 0.0180 -1.1780 -0.0040 C.1 1 UNK -0.1140 4 C2 0.0020 -0.0040 0.0020 C.1 1 UNK -0.0563 5 C3 -0.0180 1.4680 0.0100 C.3 1 UNK 0.0286 6 H 1.3426 2.9897 0.1115 H 1 UNK 0.2020 7 H1 1.8723 1.5408 0.7672 H 1 UNK 0.2020 8 H2 1.5086 2.0931 -2.0776 H 1 UNK 0.0777 9 H3 2.0491 0.5807 -1.3894 H 1 UNK 0.0777 10 H4 3.0388 2.0127 -1.2379 H 1 UNK 0.0777 11 H5 0.0315 -2.1719 -0.0091 H 1 UNK 0.1230 12 H6 -0.5352 1.8225 -0.8571 H 1 UNK 0.0959 13 H7 -0.5192 1.8133 0.8900 H 1 UNK 0.0959 @BOND 1 2 1 1 2 3 4 3 3 1 5 1 4 4 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 5 12 1 12 5 13 1 @MOLECULE FDBF06456 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1750 1.0810 -0.4250 O.2 1 UNK -0.2147 2 C -1.1980 0.0090 -1.9560 C.3 1 UNK 0.1628 3 N -0.4980 -0.6210 -0.8330 N.am 1 UNK -0.0262 4 N1 -0.8160 -1.8560 -0.2540 N.2 1 UNK -0.0123 5 C1 0.0350 -2.0850 0.7240 C.2 1 UNK 0.1026 6 C2 0.9180 -0.9910 0.8010 C.3 1 UNK 0.2006 7 C3 0.5680 -0.1060 -0.1670 C.2 1 UNK 0.4302 8 Cl 2.2230 -0.8070 1.9310 Cl 1 UNK -0.1002 9 H -1.9969 -0.6252 -2.2793 H 1 UNK 0.1011 10 H1 -0.5129 0.1597 -2.7640 H 1 UNK 0.1011 11 H2 -1.5953 0.9524 -1.6446 H 1 UNK 0.1011 12 H3 0.0520 -2.9209 1.3290 H 1 UNK 0.0864 13 H4 1.7178 -0.8766 1.5025 H 1 UNK 0.0675 @BOND 1 2 3 1 2 3 4 1 3 3 7 am 4 1 7 2 5 4 5 2 6 7 6 1 7 5 6 1 8 6 8 1 9 2 9 1 10 2 10 1 11 2 11 1 12 5 12 1 13 6 13 1 @MOLECULE FDBF06460 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.1750 1.0810 -0.4250 O.2 1 UNK -0.2147 2 O1 0.2800 -4.1250 5.1380 O.3 1 UNK -0.5053 3 C 0.0560 -3.2840 1.5970 C.ar 1 UNK 0.0428 4 C1 -0.0340 -4.5590 1.0380 C.ar 1 UNK 0.1341 5 C2 -0.0090 -5.6750 1.8540 C.ar 1 UNK -0.0039 6 C3 0.0950 -5.5290 3.2250 C.ar 1 UNK 0.0850 7 C4 0.1790 -4.2630 3.7890 C.ar 1 UNK 0.1359 8 C5 0.1600 -3.1400 2.9790 C.ar 1 UNK -0.0069 9 Cl 0.1200 -6.9340 4.2450 Cl 1 UNK -0.0797 10 F -0.1350 -4.7030 -0.3020 F 1 UNK -0.2048 11 C6 -1.1980 0.0090 -1.9560 C.3 1 UNK 0.1629 12 N -0.4980 -0.6210 -0.8330 N.am 1 UNK -0.0256 13 N1 -0.8160 -1.8560 -0.2540 N.2 1 UNK -0.0038 14 C7 0.0350 -2.0850 0.7240 C.2 1 UNK 0.1485 15 C8 0.9180 -0.9910 0.8010 C.3 1 UNK 0.2080 16 C9 0.5680 -0.1060 -0.1670 C.2 1 UNK 0.4309 17 Cl1 2.2230 -0.8070 1.9310 Cl 1 UNK -0.0995 18 H 0.3367 -3.2707 5.5186 H 1 UNK 0.2922 19 H1 -0.0680 -6.6181 1.4392 H 1 UNK 0.0662 20 H2 0.2227 -2.1989 3.3978 H 1 UNK 0.0662 21 H3 -1.9969 -0.6252 -2.2793 H 1 UNK 0.1011 22 H4 -0.5129 0.1597 -2.7640 H 1 UNK 0.1011 23 H5 -1.5953 0.9524 -1.6446 H 1 UNK 0.1011 24 H6 1.7178 -0.8766 1.5025 H 1 UNK 0.0682 @BOND 1 11 12 1 2 12 13 1 3 12 16 am 4 1 16 2 5 10 4 1 6 13 14 2 7 16 15 1 8 14 15 1 9 14 3 1 10 15 17 1 11 4 3 ar 12 4 5 ar 13 3 8 ar 14 5 6 ar 15 8 7 ar 16 6 7 ar 17 6 9 1 18 7 2 1 19 2 18 1 20 5 19 1 21 8 20 1 22 11 21 1 23 11 22 1 24 11 23 1 25 15 24 1 @MOLECULE FDBF06462 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0080 -0.3640 -2.5410 C.2 1 UNK 0.1857 2 O -0.2520 0.8020 -2.7880 O.2 1 UNK -0.2907 3 C1 2.7490 -0.5130 -0.9760 C.3 1 UNK -0.0193 4 C2 1.3880 -0.8710 -0.4370 C.2 1 UNK 0.1059 5 N 1.1310 -1.3070 0.7640 N.2 1 UNK -0.0100 6 N1 -0.2450 -1.5260 0.8890 N.am 1 UNK -0.0266 7 C3 -0.8360 -1.2190 -0.2810 C.2 1 UNK 0.4234 8 C4 0.1670 -0.7990 -1.1500 C.3 1 UNK 0.1919 9 O1 -2.1580 -1.3030 -0.5590 O.2 1 UNK -0.2156 10 C5 -0.9270 -2.0140 2.0910 C.3 1 UNK 0.1628 11 C6 0.1120 -1.3440 -3.6420 C.ar 1 UNK 0.0187 12 C7 -0.0060 -0.9250 -4.9690 C.ar 1 UNK -0.0512 13 C8 0.1140 -1.8440 -5.9920 C.ar 1 UNK -0.0611 14 C9 0.3370 -3.1780 -5.7050 C.ar 1 UNK -0.0617 15 C10 0.4480 -3.6010 -4.3920 C.ar 1 UNK -0.0611 16 C11 0.3380 -2.6930 -3.3600 C.ar 1 UNK -0.0512 17 H 2.6560 -0.1852 -1.9903 H 1 UNK 0.0291 18 H1 3.3858 -1.3719 -0.9357 H 1 UNK 0.0291 19 H2 3.1715 0.2723 -0.3847 H 1 UNK 0.0291 20 H3 0.0396 -0.4826 -2.1642 H 1 UNK 0.0592 21 H4 -1.9775 -2.0861 1.9006 H 1 UNK 0.1011 22 H5 -0.7568 -1.3333 2.8988 H 1 UNK 0.1011 23 H6 -0.5446 -2.9789 2.3511 H 1 UNK 0.1011 24 H7 -0.1824 0.0688 -5.1842 H 1 UNK 0.0625 25 H8 0.0371 -1.5346 -6.9735 H 1 UNK 0.0618 26 H9 0.4211 -3.8615 -6.4736 H 1 UNK 0.0618 27 H10 0.6135 -4.5983 -4.1847 H 1 UNK 0.0618 28 H11 0.4225 -3.0096 -2.3814 H 1 UNK 0.0625 @BOND 1 13 14 ar 2 13 12 ar 3 14 15 ar 4 12 11 ar 5 15 16 ar 6 11 16 ar 7 11 1 1 8 2 1 2 9 1 8 1 10 8 4 1 11 8 7 1 12 3 4 1 13 9 7 2 14 4 5 2 15 7 6 am 16 5 6 1 17 6 10 1 18 3 17 1 19 3 18 1 20 3 19 1 21 8 20 1 22 10 21 1 23 10 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 @MOLECULE FDBF06463 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0710 -4.6510 -0.0600 S.3 1 UNK -0.0684 2 O -0.3060 -5.0260 1.2580 O.3 1 UNK -0.2765 3 O1 -0.5660 -5.1590 -1.2240 O.3 1 UNK -0.2765 4 C -0.4270 1.3560 -0.3310 C.3 1 UNK -0.0397 5 C1 -0.3030 -0.1440 -0.2630 C.ar 1 UNK -0.0503 6 C2 -0.2650 -0.7800 0.9640 C.ar 1 UNK -0.0570 7 C3 -0.1550 -2.1570 1.0260 C.ar 1 UNK -0.0370 8 C4 -0.0740 -2.8970 -0.1390 C.ar 1 UNK 0.0806 9 C5 -0.1060 -2.2610 -1.3660 C.ar 1 UNK -0.0370 10 C6 -0.2200 -0.8840 -1.4280 C.ar 1 UNK -0.0570 11 H -0.2419 -5.9894 1.3509 H 1 UNK 0.2421 12 H1 -0.1537 -4.7731 -2.0127 H 1 UNK 0.2421 13 H2 -0.4404 1.6667 -1.3548 H 1 UNK 0.0278 14 H3 0.4062 1.8057 0.1673 H 1 UNK 0.0278 15 H4 -1.3349 1.6608 0.1462 H 1 UNK 0.0278 16 H5 -0.3187 -0.2270 1.8337 H 1 UNK 0.0621 17 H6 -0.1334 -2.6323 1.9418 H 1 UNK 0.0636 18 H7 -0.0448 -2.8135 -2.2355 H 1 UNK 0.0636 19 H8 -0.2431 -0.4089 -2.3438 H 1 UNK 0.0621 @BOND 1 10 9 ar 2 10 5 ar 3 9 8 ar 4 3 1 1 5 4 5 1 6 5 6 ar 7 8 1 1 8 8 7 ar 9 1 2 1 10 6 7 ar 11 2 11 1 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 @MOLECULE FDBF06464 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0710 -4.6510 -0.0600 S.3 1 UNK -0.0512 2 O -0.3060 -5.0260 1.2580 O.3 1 UNK -0.7202 3 O1 -0.5660 -5.1590 -1.2240 O.2 1 UNK -0.1803 4 C -0.4270 1.3560 -0.3310 C.3 1 UNK -0.0397 5 C1 -0.3030 -0.1440 -0.2630 C.ar 1 UNK -0.0503 6 C2 -0.2650 -0.7800 0.9640 C.ar 1 UNK -0.0571 7 C3 -0.1550 -2.1570 1.0260 C.ar 1 UNK -0.0376 8 C4 -0.0740 -2.8970 -0.1390 C.ar 1 UNK 0.0766 9 C5 -0.1060 -2.2610 -1.3660 C.ar 1 UNK -0.0376 10 C6 -0.2200 -0.8840 -1.4280 C.ar 1 UNK -0.0571 11 O2 1.5480 -4.9880 -0.1970 O.2 1 UNK -0.1803 12 H -0.4404 1.6667 -1.3548 H 1 UNK 0.0278 13 H1 0.4062 1.8057 0.1673 H 1 UNK 0.0278 14 H2 -1.3349 1.6608 0.1462 H 1 UNK 0.0278 15 H3 -0.3187 -0.2270 1.8337 H 1 UNK 0.0621 16 H4 -0.1334 -2.6323 1.9418 H 1 UNK 0.0636 17 H5 -0.0448 -2.8135 -2.2355 H 1 UNK 0.0636 18 H6 -0.2431 -0.4089 -2.3438 H 1 UNK 0.0621 @BOND 1 10 9 ar 2 10 5 ar 3 9 8 ar 4 3 1 2 5 4 5 1 6 5 6 ar 7 11 1 2 8 8 1 1 9 8 7 ar 10 1 2 1 11 6 7 ar 12 4 12 1 13 4 13 1 14 4 14 1 15 6 15 1 16 7 16 1 17 9 17 1 18 10 18 1 @MOLECULE FDBF06467 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5410 -5.5270 -3.3320 C.ar 1 UNK 0.0171 2 C1 -2.4470 -6.5890 -4.2370 C.ar 1 UNK -0.0513 3 C2 -3.5940 -7.1990 -4.6990 C.ar 1 UNK -0.0611 4 C3 -4.8360 -6.7560 -4.2780 C.ar 1 UNK -0.0617 5 C4 -4.9370 -5.7030 -3.3860 C.ar 1 UNK -0.0611 6 C5 -3.7990 -5.0860 -2.9100 C.ar 1 UNK -0.0513 7 C6 -1.3210 -4.8740 -2.8290 C.2 1 UNK 0.1601 8 O -0.2320 -5.2560 -3.2000 O.2 1 UNK -0.2924 9 C7 -1.4260 -3.7300 -1.8530 C.3 1 UNK -0.0014 10 H -1.5220 -6.9151 -4.5581 H 1 UNK 0.0624 11 H1 -3.5263 -7.9881 -5.3606 H 1 UNK 0.0618 12 H2 -5.6910 -7.2134 -4.6312 H 1 UNK 0.0618 13 H3 -5.8663 -5.3784 -3.0761 H 1 UNK 0.0618 14 H4 -3.8758 -4.3011 -2.2443 H 1 UNK 0.0624 15 H5 -2.4567 -3.5342 -1.6426 H 1 UNK 0.0309 16 H6 -0.9764 -2.8567 -2.2774 H 1 UNK 0.0309 17 H7 -0.9195 -3.9871 -0.9462 H 1 UNK 0.0309 @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 7 1 8 8 7 2 9 7 9 1 10 2 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 15 9 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF06468 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5410 -5.5270 -3.3320 C.ar 1 UNK 0.0197 2 C1 -2.4470 -6.5890 -4.2370 C.ar 1 UNK -0.0512 3 C2 -3.5940 -7.1990 -4.6990 C.ar 1 UNK -0.0611 4 C3 -4.8360 -6.7560 -4.2780 C.ar 1 UNK -0.0617 5 C4 -4.9370 -5.7030 -3.3860 C.ar 1 UNK -0.0611 6 C5 -3.7990 -5.0860 -2.9100 C.ar 1 UNK -0.0512 7 C6 -1.3210 -4.8740 -2.8290 C.2 1 UNK 0.1883 8 O -0.2320 -5.2560 -3.2000 O.2 1 UNK -0.2896 9 C7 -1.4260 -3.7300 -1.8530 C.3 1 UNK 0.1068 10 O1 -0.1160 -3.2690 -1.5180 O.3 1 UNK -0.3872 11 H -1.5220 -6.9151 -4.5581 H 1 UNK 0.0625 12 H1 -3.5263 -7.9881 -5.3606 H 1 UNK 0.0618 13 H2 -5.6910 -7.2134 -4.6312 H 1 UNK 0.0618 14 H3 -5.8663 -5.3784 -3.0761 H 1 UNK 0.0618 15 H4 -3.8758 -4.3011 -2.2443 H 1 UNK 0.0625 16 H5 -1.9250 -4.0619 -0.9666 H 1 UNK 0.0640 17 H6 -1.9826 -2.9315 -2.2975 H 1 UNK 0.0640 18 H7 0.3884 -3.9930 -1.1151 H 1 UNK 0.2100 @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 7 1 8 8 7 2 9 7 9 1 10 9 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 9 17 1 18 10 18 1 @MOLECULE FDBF06469 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2950 -1.6320 -0.3320 C.ar 1 UNK 0.0590 2 C1 -3.3740 -2.8990 -0.9200 C.ar 1 UNK -0.0478 3 C2 -4.5810 -3.5440 -0.9960 C.ar 1 UNK -0.0610 4 C3 -5.7300 -2.9350 -0.4980 C.ar 1 UNK -0.0617 5 C4 -5.6570 -1.6720 0.0830 C.ar 1 UNK -0.0610 6 C5 -4.4510 -1.0240 0.1670 C.ar 1 UNK -0.0478 7 C6 -0.7710 2.4270 0.3200 C.3 1 UNK -0.0280 8 C7 -0.6140 0.9060 0.3760 C.3 1 UNK 0.0978 9 C8 0.0860 0.5140 1.6790 C.3 1 UNK -0.0280 10 O -1.9240 0.2820 0.3240 O.3 1 UNK -0.4584 11 C9 -1.9980 -0.9380 -0.2430 C.2 1 UNK 0.3394 12 O1 -0.9950 -1.4660 -0.6810 O.2 1 UNK -0.2450 13 H -2.5242 -3.3476 -1.2962 H 1 UNK 0.0626 14 H1 -4.6383 -4.4819 -1.4227 H 1 UNK 0.0618 15 H2 -6.6382 -3.4213 -0.5598 H 1 UNK 0.0618 16 H3 -6.5105 -1.2232 0.4506 H 1 UNK 0.0618 17 H4 -4.3969 -0.0880 0.5984 H 1 UNK 0.0626 18 H5 -1.2604 2.7017 -0.5910 H 1 UNK 0.0265 19 H6 0.1943 2.8869 0.3590 H 1 UNK 0.0265 20 H7 -1.3567 2.7560 1.1528 H 1 UNK 0.0265 21 H8 -0.0288 0.5766 -0.4570 H 1 UNK 0.0728 22 H9 -0.4996 0.8436 2.5116 H 1 UNK 0.0265 23 H10 1.0514 0.9739 1.7176 H 1 UNK 0.0265 24 H11 0.1957 -0.5496 1.7189 H 1 UNK 0.0265 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 12 11 2 5 4 5 ar 6 1 11 1 7 1 6 ar 8 11 10 1 9 5 6 ar 10 7 8 1 11 10 8 1 12 8 9 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 9 22 1 23 9 23 1 24 9 24 1 @MOLECULE FDBF06470 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2950 -1.6320 -0.3320 C.ar 1 UNK 0.0591 2 C1 -3.3740 -2.8990 -0.9200 C.ar 1 UNK -0.0460 3 C2 -4.5810 -3.5440 -0.9960 C.ar 1 UNK -0.0403 4 C3 -5.7300 -2.9350 -0.4980 C.ar 1 UNK 0.0246 5 C4 -5.6570 -1.6720 0.0830 C.ar 1 UNK -0.0403 6 C5 -4.4510 -1.0240 0.1670 C.ar 1 UNK -0.0460 7 C6 -0.7710 2.4270 0.3200 C.3 1 UNK -0.0280 8 C7 -0.6140 0.9060 0.3760 C.3 1 UNK 0.0978 9 C8 0.0860 0.5140 1.6790 C.3 1 UNK -0.0280 10 O -1.9240 0.2820 0.3240 O.3 1 UNK -0.4584 11 C9 -1.9980 -0.9380 -0.2430 C.2 1 UNK 0.3394 12 O1 -0.9950 -1.4660 -0.6810 O.2 1 UNK -0.2450 13 N -6.9540 -3.5900 -0.5810 N.pl3 1 UNK -0.3580 14 H -2.5242 -3.3476 -1.2962 H 1 UNK 0.0626 15 H1 -4.6383 -4.4819 -1.4227 H 1 UNK 0.0636 16 H2 -6.5105 -1.2232 0.4506 H 1 UNK 0.0636 17 H3 -4.3969 -0.0880 0.5984 H 1 UNK 0.0626 18 H4 -1.2604 2.7017 -0.5910 H 1 UNK 0.0265 19 H5 0.1943 2.8869 0.3590 H 1 UNK 0.0265 20 H6 -1.3567 2.7560 1.1528 H 1 UNK 0.0265 21 H7 -0.0288 0.5766 -0.4570 H 1 UNK 0.0728 22 H8 -0.4996 0.8436 2.5116 H 1 UNK 0.0265 23 H9 1.0514 0.9739 1.7176 H 1 UNK 0.0265 24 H10 0.1957 -0.5496 1.7189 H 1 UNK 0.0265 25 H11 -7.0075 -4.4832 -0.9916 H 1 UNK 0.1423 26 H12 -7.7670 -3.1605 -0.2292 H 1 UNK 0.1423 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 12 11 2 5 13 4 1 6 4 5 ar 7 1 11 1 8 1 6 ar 9 11 10 1 10 5 6 ar 11 7 8 1 12 10 8 1 13 8 9 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 7 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 FDBF06471 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.4600 -5.4030 -1.1570 C.ar 1 UNK -0.0030 2 C1 -9.3690 -4.9530 -2.1030 C.ar 1 UNK -0.0535 3 C2 -10.6800 -5.4050 -2.0720 C.ar 1 UNK -0.0613 4 C3 -11.0800 -6.2940 -1.0930 C.ar 1 UNK -0.0617 5 C4 -10.1730 -6.7370 -0.1480 C.ar 1 UNK -0.0613 6 C5 -8.8640 -6.2920 -0.1800 C.ar 1 UNK -0.0535 7 C6 -7.0330 -4.9190 -1.1920 C.3 1 UNK -0.0094 8 N -6.9540 -3.5900 -0.5810 N.4 1 UNK 0.2218 9 H -9.0704 -4.2829 -2.8288 H 1 UNK 0.0622 10 H1 -11.3560 -5.0775 -2.7796 H 1 UNK 0.0618 11 H2 -12.0562 -6.6276 -1.0670 H 1 UNK 0.0618 12 H3 -10.4735 -7.4010 0.5826 H 1 UNK 0.0618 13 H4 -8.1888 -6.6242 0.5263 H 1 UNK 0.0622 14 H5 -6.6992 -4.8654 -2.2072 H 1 UNK 0.0866 15 H6 -6.4117 -5.5995 -0.6481 H 1 UNK 0.0866 16 H7 -7.5464 -2.9416 -1.0997 H 1 UNK 0.1997 17 H8 -5.9885 -3.2618 -0.6046 H 1 UNK 0.1997 18 H9 -7.2721 -3.6413 0.3868 H 1 UNK 0.1997 @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 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 FDBF06472 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.9730 -4.0780 -3.0650 O.3 1 UNK -0.4236 2 C -8.4600 -5.4030 -1.1570 C.ar 1 UNK -0.0192 3 C1 -9.3690 -4.9530 -2.1030 C.ar 1 UNK 0.1319 4 C2 -10.6800 -5.4050 -2.0720 C.ar 1 UNK -0.0192 5 C3 -11.0800 -6.2940 -1.0930 C.ar 1 UNK -0.0583 6 C4 -10.1730 -6.7370 -0.1480 C.ar 1 UNK -0.0615 7 C5 -8.8640 -6.2920 -0.1800 C.ar 1 UNK -0.0583 8 C6 -8.4160 -4.5820 -4.1920 C.ar 1 UNK 0.3233 9 N -8.0970 -3.7570 -5.1770 N.ar 1 UNK -0.2030 10 C7 -7.5440 -4.2150 -6.2950 C.ar 1 UNK 0.0344 11 C8 -7.3130 -5.5800 -6.4270 C.ar 1 UNK -0.0252 12 C9 -7.6670 -6.4150 -5.3730 C.ar 1 UNK 0.0344 13 N1 -8.2110 -5.8860 -4.2820 N.ar 1 UNK -0.2030 14 H -7.4823 -5.0738 -1.1830 H 1 UNK 0.0654 15 H1 -11.3560 -5.0775 -2.7796 H 1 UNK 0.0654 16 H2 -12.0562 -6.6276 -1.0670 H 1 UNK 0.0619 17 H3 -10.4735 -7.4010 0.5826 H 1 UNK 0.0618 18 H4 -8.1888 -6.6242 0.5263 H 1 UNK 0.0619 19 H5 -7.2891 -3.5660 -7.0558 H 1 UNK 0.0832 20 H6 -6.8892 -5.9638 -7.2862 H 1 UNK 0.0648 21 H7 -7.5092 -7.4329 -5.4372 H 1 UNK 0.0832 @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 1 1 8 1 3 1 9 3 4 ar 10 3 2 ar 11 4 5 ar 12 2 7 ar 13 5 6 ar 14 7 6 ar 15 2 14 1 16 4 15 1 17 5 16 1 18 6 17 1 19 7 18 1 20 10 19 1 21 11 20 1 22 12 21 1 @MOLECULE FDBF06474 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.9730 -4.0780 -3.0650 O.3 1 UNK -0.4234 2 C -8.4600 -5.4030 -1.1570 C.ar 1 UNK -0.0081 3 C1 -9.3690 -4.9530 -2.1030 C.ar 1 UNK 0.1348 4 C2 -10.6800 -5.4050 -2.0720 C.ar 1 UNK -0.0190 5 C3 -11.0800 -6.2940 -1.0930 C.ar 1 UNK -0.0583 6 C4 -10.1730 -6.7370 -0.1480 C.ar 1 UNK -0.0613 7 C5 -8.8640 -6.2920 -0.1800 C.ar 1 UNK -0.0554 8 C6 -8.4160 -4.5820 -4.1920 C.ar 1 UNK 0.3233 9 N -8.0970 -3.7570 -5.1770 N.ar 1 UNK -0.2030 10 C7 -7.5440 -4.2150 -6.2950 C.ar 1 UNK 0.0344 11 C8 -7.3130 -5.5800 -6.4270 C.ar 1 UNK -0.0252 12 C9 -7.6670 -6.4150 -5.3730 C.ar 1 UNK 0.0344 13 N1 -8.2110 -5.8860 -4.2820 N.ar 1 UNK -0.2030 14 C10 -7.0330 -4.9190 -1.1920 C.3 1 UNK -0.0362 15 H -11.3560 -5.0775 -2.7796 H 1 UNK 0.0654 16 H1 -12.0562 -6.6276 -1.0670 H 1 UNK 0.0619 17 H2 -10.4735 -7.4010 0.5826 H 1 UNK 0.0618 18 H3 -8.1888 -6.6242 0.5263 H 1 UNK 0.0621 19 H4 -7.2891 -3.5660 -7.0558 H 1 UNK 0.0832 20 H5 -6.8892 -5.9638 -7.2862 H 1 UNK 0.0648 21 H6 -7.5092 -7.4329 -5.4372 H 1 UNK 0.0832 22 H7 -6.9060 -4.2418 -2.0107 H 1 UNK 0.0279 23 H8 -6.3759 -5.7545 -1.3150 H 1 UNK 0.0279 24 H9 -6.8040 -4.4171 -0.2752 H 1 UNK 0.0279 @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 1 1 8 1 3 1 9 3 4 ar 10 3 2 ar 11 4 5 ar 12 14 2 1 13 2 7 ar 14 5 6 ar 15 7 6 ar 16 4 15 1 17 5 16 1 18 6 17 1 19 7 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 FDBF06475 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -8.9730 -4.0780 -3.0650 O.3 1 UNK -0.5064 2 C -8.4600 -5.4030 -1.1570 C.ar 1 UNK 0.0110 3 C1 -9.3690 -4.9530 -2.1030 C.ar 1 UNK 0.1215 4 C2 -10.6800 -5.4050 -2.0720 C.ar 1 UNK -0.0199 5 C3 -11.0800 -6.2940 -1.0930 C.ar 1 UNK -0.0583 6 C4 -10.1730 -6.7370 -0.1480 C.ar 1 UNK -0.0612 7 C5 -8.8640 -6.2920 -0.1800 C.ar 1 UNK -0.0536 8 C6 -3.2950 -1.6320 -0.3320 C.ar 1 UNK -0.0616 9 C7 -3.3740 -2.8990 -0.9200 C.ar 1 UNK -0.0600 10 C8 -4.5810 -3.5440 -0.9960 C.ar 1 UNK -0.0408 11 C9 -5.7300 -2.9350 -0.4980 C.ar 1 UNK 0.0274 12 C10 -5.6570 -1.6720 0.0830 C.ar 1 UNK -0.0408 13 C11 -4.4510 -1.0240 0.1670 C.ar 1 UNK -0.0600 14 C12 -7.0330 -4.9190 -1.1920 C.3 1 UNK 0.0378 15 N -6.9540 -3.5900 -0.5810 N.pl3 1 UNK -0.3396 16 H -9.5876 -3.7744 -3.7038 H 1 UNK 0.2921 17 H1 -11.3560 -5.0775 -2.7796 H 1 UNK 0.0654 18 H2 -12.0562 -6.6276 -1.0670 H 1 UNK 0.0619 19 H3 -10.4735 -7.4010 0.5826 H 1 UNK 0.0618 20 H4 -8.1888 -6.6242 0.5263 H 1 UNK 0.0622 21 H5 -2.3861 -1.1475 -0.2668 H 1 UNK 0.0618 22 H6 -2.5242 -3.3476 -1.2962 H 1 UNK 0.0618 23 H7 -4.6383 -4.4819 -1.4227 H 1 UNK 0.0636 24 H8 -6.5105 -1.2232 0.4506 H 1 UNK 0.0636 25 H9 -4.3969 -0.0880 0.5984 H 1 UNK 0.0618 26 H10 -6.6992 -4.8654 -2.2072 H 1 UNK 0.0512 27 H11 -6.4117 -5.5995 -0.6481 H 1 UNK 0.0512 28 H12 -7.7671 -3.1606 -0.2292 H 1 UNK 0.1464 @BOND 1 1 3 1 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 14 2 1 6 14 15 1 7 2 7 ar 8 5 6 ar 9 10 9 ar 10 10 11 ar 11 9 8 ar 12 15 11 1 13 11 12 ar 14 8 13 ar 15 7 6 ar 16 12 13 ar 17 1 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 12 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 15 28 1 @MOLECULE FDBF06476 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3720 -0.7760 0.1730 C.3 1 UNK 0.0919 2 O 0.4550 -2.2200 0.2970 O.3 1 UNK -0.4668 3 C1 1.0330 -2.7060 1.4130 C.2 1 UNK 0.2943 4 O1 1.4560 -1.9440 2.2600 O.2 1 UNK -0.2546 5 C2 -0.3970 1.1060 -1.2790 C.3 1 UNK -0.0622 6 C3 -0.3100 -0.4160 -1.1480 C.3 1 UNK -0.0214 7 H -0.1975 -0.3802 0.9878 H 1 UNK 0.0697 8 H1 1.3574 -0.3593 0.1908 H 1 UNK 0.0697 9 H2 1.1165 -3.7257 1.5485 H 1 UNK 0.1512 10 H3 -0.8741 1.3578 -2.2031 H 1 UNK 0.0231 11 H4 0.5885 1.5224 -1.2613 H 1 UNK 0.0231 12 H5 -0.9662 1.5022 -0.4642 H 1 UNK 0.0231 13 H6 0.2592 -0.8121 -1.9628 H 1 UNK 0.0295 14 H7 -1.2955 -0.8324 -1.1656 H 1 UNK 0.0295 @BOND 1 5 6 1 2 6 1 1 3 1 2 1 4 2 3 1 5 3 4 2 6 1 7 1 7 1 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 @MOLECULE FDBF06477 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3720 -0.7760 0.1730 C.3 1 UNK 0.0820 2 O 0.4550 -2.2200 0.2970 O.3 1 UNK -0.4645 3 C1 1.0330 -2.7060 1.4130 C.2 1 UNK 0.3389 4 O1 1.4560 -1.9440 2.2600 O.2 1 UNK -0.2450 5 N 1.4860 -8.2690 2.1550 N.pl3 1 UNK -0.3580 6 C2 1.1520 -4.1620 1.6070 C.ar 1 UNK 0.0591 7 C3 1.7520 -4.6680 2.7650 C.ar 1 UNK -0.0460 8 C4 1.8560 -6.0240 2.9450 C.ar 1 UNK -0.0403 9 C5 1.3750 -6.8960 1.9710 C.ar 1 UNK 0.0246 10 C6 0.7820 -6.3950 0.8150 C.ar 1 UNK -0.0403 11 C7 0.6700 -5.0410 0.6320 C.ar 1 UNK -0.0460 12 H -0.1047 -0.5242 -0.7513 H 1 UNK 0.0661 13 H1 1.3573 -0.3592 0.1913 H 1 UNK 0.0661 14 H2 -0.1978 -0.3802 0.9876 H 1 UNK 0.0661 15 H3 1.1466 -8.8868 1.4677 H 1 UNK 0.1423 16 H4 1.9040 -8.6239 2.9727 H 1 UNK 0.1423 17 H5 2.1159 -4.0221 3.4829 H 1 UNK 0.0626 18 H6 2.2910 -6.3984 3.8027 H 1 UNK 0.0636 19 H7 0.4265 -7.0436 0.0953 H 1 UNK 0.0636 20 H8 0.2302 -4.6705 -0.2249 H 1 UNK 0.0626 @BOND 1 1 2 1 2 2 3 1 3 11 10 ar 4 11 6 ar 5 10 9 ar 6 3 6 1 7 3 4 2 8 6 7 ar 9 9 5 1 10 9 8 ar 11 7 8 ar 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 8 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF06478 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1100 -8.7980 3.3700 C.3 1 UNK -0.0024 2 C1 0.3720 -0.7760 0.1730 C.3 1 UNK 0.0820 3 O 0.4550 -2.2200 0.2970 O.3 1 UNK -0.4645 4 C2 1.0330 -2.7060 1.4130 C.2 1 UNK 0.3389 5 O1 1.4560 -1.9440 2.2600 O.2 1 UNK -0.2450 6 N 1.4860 -8.2690 2.1550 N.pl3 1 UNK -0.3469 7 C3 1.1520 -4.1620 1.6070 C.ar 1 UNK 0.0591 8 C4 1.7520 -4.6680 2.7650 C.ar 1 UNK -0.0460 9 C5 1.8560 -6.0240 2.9450 C.ar 1 UNK -0.0401 10 C6 1.3750 -6.8960 1.9710 C.ar 1 UNK 0.0269 11 C7 0.7820 -6.3950 0.8150 C.ar 1 UNK -0.0401 12 C8 0.6700 -5.0410 0.6320 C.ar 1 UNK -0.0460 13 H 2.1065 -9.8675 3.3362 H 1 UNK 0.0425 14 H1 1.5608 -8.4664 4.2264 H 1 UNK 0.0425 15 H2 3.1185 -8.4465 3.4350 H 1 UNK 0.0425 16 H3 -0.1047 -0.5242 -0.7513 H 1 UNK 0.0661 17 H4 1.3573 -0.3592 0.1913 H 1 UNK 0.0661 18 H5 -0.1978 -0.3802 0.9876 H 1 UNK 0.0661 19 H6 1.1450 -8.8865 1.4682 H 1 UNK 0.1457 20 H7 2.1159 -4.0221 3.4829 H 1 UNK 0.0626 21 H8 2.2910 -6.3984 3.8027 H 1 UNK 0.0636 22 H9 0.4265 -7.0436 0.0953 H 1 UNK 0.0636 23 H10 0.2302 -4.6705 -0.2249 H 1 UNK 0.0626 @BOND 1 2 3 1 2 3 4 1 3 12 11 ar 4 12 7 ar 5 11 10 ar 6 4 7 1 7 4 5 2 8 7 8 ar 9 10 6 1 10 10 9 ar 11 6 1 1 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 2 18 1 19 6 19 1 20 8 20 1 21 9 21 1 22 11 22 1 23 12 23 1 @MOLECULE FDBF06479 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.6350 4.3660 -0.8390 C.ar 1 UNK -0.0477 2 C1 -7.7290 4.8540 -0.1090 C.ar 1 UNK 0.0613 3 C2 -8.0260 6.2250 -0.1430 C.ar 1 UNK -0.0477 4 C3 -7.2460 7.0790 -0.9050 C.ar 1 UNK -0.0610 5 C4 -6.1730 6.5860 -1.6250 C.ar 1 UNK -0.0617 6 C5 -5.8670 5.2380 -1.5940 C.ar 1 UNK -0.0610 7 C6 -8.5500 3.9380 0.6970 C.2 1 UNK 0.3662 8 O -9.5230 3.4000 0.2030 O.2 1 UNK -0.2426 9 O1 -8.2250 3.6930 1.9810 O.3 1 UNK -0.3125 10 N -8.9430 2.9260 2.5970 N.2 1 UNK -0.0901 11 C7 -8.6820 2.6480 3.8430 C.2 1 UNK 0.0308 12 H -6.4029 3.3608 -0.8138 H 1 UNK 0.0626 13 H1 -8.8229 6.5957 0.3979 H 1 UNK 0.0626 14 H2 -7.4663 8.0868 -0.9356 H 1 UNK 0.0618 15 H3 -5.5964 7.2292 -2.1897 H 1 UNK 0.0618 16 H4 -5.0642 4.8802 -2.1348 H 1 UNK 0.0618 17 H5 -9.2904 1.9981 4.3650 H 1 UNK 0.0778 18 H6 -7.8669 3.0777 4.3078 H 1 UNK 0.0778 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 2 12 1 12 1 13 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 11 17 1 18 11 18 1 @MOLECULE FDBF06480 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 7.1390 -0.9000 -1.2350 C.ar 1 UNK 0.1216 2 N 7.7340 -2.0770 -1.3550 N.ar 1 UNK -0.2403 3 C1 8.6370 -2.4890 -0.4790 C.ar 1 UNK 0.0297 4 C2 8.9830 -1.6980 0.6070 C.ar 1 UNK -0.0435 5 C3 8.3760 -0.4630 0.7670 C.ar 1 UNK -0.0571 6 C4 7.4390 -0.0590 -0.1710 C.ar 1 UNK -0.0217 7 C5 4.8880 -0.7340 -1.9690 C.3 1 UNK 0.0566 8 S 4.3880 -1.6300 -0.5980 S.3 1 UNK -0.1592 9 N1 6.1980 -0.5040 -2.1830 N.pl3 1 UNK -0.3092 10 C6 6.6330 0.1640 -3.4120 C.3 1 UNK 0.0028 11 H 9.0884 -3.4084 -0.6053 H 1 UNK 0.0830 12 H1 9.6851 -2.0261 1.2884 H 1 UNK 0.0633 13 H2 8.6163 0.1429 1.5671 H 1 UNK 0.0619 14 H3 6.9698 0.8557 -0.0800 H 1 UNK 0.0652 15 H4 4.5215 -1.2550 -2.8288 H 1 UNK 0.0577 16 H5 4.4946 0.2431 -1.7807 H 1 UNK 0.0577 17 H6 4.8283 -2.9120 -0.7090 H 1 UNK 0.1032 18 H7 5.7792 0.3922 -4.0153 H 1 UNK 0.0428 19 H8 7.2912 -0.4816 -3.9551 H 1 UNK 0.0428 20 H9 7.1463 1.0693 -3.1634 H 1 UNK 0.0428 @BOND 1 10 9 1 2 9 7 1 3 9 1 1 4 7 8 1 5 2 1 ar 6 2 3 ar 7 1 6 ar 8 3 4 ar 9 6 5 ar 10 4 5 ar 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 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF06481 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 9.2270 -3.7000 -0.6430 O.3 1 UNK -0.4796 2 C 8.8290 -4.4670 -1.7810 C.3 1 UNK 0.0804 3 C1 7.1390 -0.9000 -1.2350 C.ar 1 UNK 0.0314 4 N 7.7340 -2.0770 -1.3550 N.ar 1 UNK -0.2213 5 C2 8.6370 -2.4890 -0.4790 C.ar 1 UNK 0.2144 6 C3 8.9830 -1.6980 0.6070 C.ar 1 UNK -0.0000 7 C4 8.3760 -0.4630 0.7670 C.ar 1 UNK -0.0553 8 C5 7.4390 -0.0590 -0.1710 C.ar 1 UNK -0.0434 9 H 9.3652 -5.3929 -1.7923 H 1 UNK 0.0660 10 H1 9.0452 -3.9187 -2.6740 H 1 UNK 0.0660 11 H2 7.7785 -4.6638 -1.7288 H 1 UNK 0.0660 12 H3 6.4451 -0.6045 -1.9394 H 1 UNK 0.0831 13 H4 9.6851 -2.0261 1.2884 H 1 UNK 0.0671 14 H5 8.6163 0.1429 1.5671 H 1 UNK 0.0620 15 H6 6.9698 0.8557 -0.0800 H 1 UNK 0.0633 @BOND 1 2 1 1 2 4 3 ar 3 4 5 ar 4 3 8 ar 5 1 5 1 6 5 6 ar 7 8 7 ar 8 6 7 ar 9 2 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 6 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF06482 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6470 -0.1600 -1.3560 C.ar 1 UNK -0.0385 2 C1 1.9680 0.1510 -1.6160 C.ar 1 UNK -0.0165 3 C2 2.6690 -0.5590 -2.5800 C.ar 1 UNK 0.1171 4 C3 2.0380 -1.5720 -3.2880 C.ar 1 UNK -0.0202 5 C4 0.7150 -1.8750 -3.0280 C.ar 1 UNK -0.0580 6 C5 0.0210 -1.1690 -2.0630 C.ar 1 UNK -0.0578 7 C6 -0.1480 2.0900 -0.6800 C.3 1 UNK -0.0560 8 C7 -0.1130 0.6070 -0.3040 C.3 1 UNK -0.0126 9 C8 0.5800 0.4400 1.0490 C.3 1 UNK -0.0560 10 C9 -1.5420 0.0690 -0.2150 C.3 1 UNK -0.0560 11 O 3.9700 -0.2600 -2.8350 O.3 1 UNK -0.5068 12 H 2.4325 0.9103 -1.0938 H 1 UNK 0.0657 13 H1 2.5564 -2.0988 -4.0083 H 1 UNK 0.0654 14 H2 0.2451 -2.6282 -3.5542 H 1 UNK 0.0619 15 H3 -0.9671 -1.3961 -1.8701 H 1 UNK 0.0620 16 H4 -0.6329 2.2066 -1.6267 H 1 UNK 0.0238 17 H5 0.8519 2.4657 -0.7428 H 1 UNK 0.0238 18 H6 -0.6875 2.6346 0.0665 H 1 UNK 0.0238 19 H7 1.5797 0.8164 0.9866 H 1 UNK 0.0238 20 H8 0.6051 -0.5971 1.3113 H 1 UNK 0.0238 21 H9 0.0401 0.9838 1.7958 H 1 UNK 0.0238 22 H10 -2.0267 0.1859 -1.1617 H 1 UNK 0.0238 23 H11 -2.0820 0.6128 0.5317 H 1 UNK 0.0238 24 H12 -1.5170 -0.9681 0.0472 H 1 UNK 0.0238 25 H13 4.4421 -0.7404 -3.4864 H 1 UNK 0.2921 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 11 3 1 5 3 2 ar 6 6 1 ar 7 2 1 ar 8 1 8 1 9 7 8 1 10 8 10 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 10 24 1 25 11 25 1 @MOLECULE FDBF06483 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6470 -0.1600 -1.3560 C.ar 1 UNK -0.0583 2 C1 1.9680 0.1510 -1.6160 C.ar 1 UNK -0.0193 3 C2 2.6690 -0.5590 -2.5800 C.ar 1 UNK 0.1306 4 C3 2.0380 -1.5720 -3.2880 C.ar 1 UNK -0.0193 5 C4 0.7150 -1.8750 -3.0280 C.ar 1 UNK -0.0583 6 C5 0.0210 -1.1690 -2.0630 C.ar 1 UNK -0.0615 7 C6 4.8880 -0.7340 -1.9690 C.2 1 UNK 0.2333 8 S 4.3880 -1.6300 -0.5980 S.2 1 UNK 0.0062 9 N 6.1980 -0.5040 -2.1830 N.am 1 UNK -0.3121 10 C7 6.6330 0.1640 -3.4120 C.3 1 UNK 0.0007 11 O 3.9700 -0.2600 -2.8350 O.3 1 UNK -0.4355 12 H 0.1273 0.3618 -0.6330 H 1 UNK 0.0619 13 H1 2.4325 0.9103 -1.0938 H 1 UNK 0.0654 14 H2 2.5564 -2.0988 -4.0083 H 1 UNK 0.0654 15 H3 0.2451 -2.6282 -3.5542 H 1 UNK 0.0619 16 H4 -0.9671 -1.3961 -1.8701 H 1 UNK 0.0618 17 H5 6.8629 -0.7848 -1.5135 H 1 UNK 0.1491 18 H6 5.7791 0.3933 -4.0147 H 1 UNK 0.0426 19 H7 7.2902 -0.4821 -3.9557 H 1 UNK 0.0426 20 H8 7.1474 1.0687 -3.1633 H 1 UNK 0.0426 @BOND 1 10 9 1 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 11 3 1 6 11 7 1 7 3 2 ar 8 9 7 1 9 6 1 ar 10 7 8 2 11 2 1 ar 12 1 12 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 @MOLECULE FDBF06484 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.8880 -0.7340 -1.9690 C.2 1 UNK 0.0517 2 S 4.3880 -1.6300 -0.5980 S.3 1 UNK -0.1315 3 N 6.1980 -0.5040 -2.1830 N.2 1 UNK -0.2884 4 C1 6.6330 0.1640 -3.4120 C.3 1 UNK 0.0289 5 H 4.1855 -0.3701 -2.6316 H 1 UNK 0.0897 6 H1 5.4794 -2.0021 0.1231 H 1 UNK 0.1080 7 H2 7.6987 0.2600 -3.4078 H 1 UNK 0.0472 8 H3 6.1876 1.1354 -3.4668 H 1 UNK 0.0472 9 H4 6.3304 -0.4154 -4.2591 H 1 UNK 0.0472 @BOND 1 1 2 1 2 1 3 2 3 3 4 1 4 1 5 1 5 2 6 1 6 4 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF06485 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0160 1.3150 0.0090 C.ar 1 UNK 0.0512 2 N 0.0020 -0.0040 0.0020 N.ar 1 UNK -0.2404 3 C1 1.1330 -0.6860 -0.0120 C.ar 1 UNK 0.1511 4 C2 2.3520 -0.0340 -0.0210 C.ar 1 UNK 0.1204 5 C3 2.3750 1.3580 -0.0130 C.ar 1 UNK 0.1578 6 C4 1.1600 2.0390 0.0020 C.ar 1 UNK 0.1019 7 Cl 1.1240 3.7750 0.0110 Cl 1 UNK -0.0781 8 Cl1 3.8330 -0.9390 -0.0400 Cl 1 UNK -0.0766 9 Cl2 1.0880 -2.4210 -0.0210 Cl 1 UNK -0.0604 10 O 3.5530 2.0350 -0.0210 O.3 1 UNK -0.5037 11 H -0.9203 1.8121 0.0198 H 1 UNK 0.0846 12 H1 4.3635 1.5649 -0.0311 H 1 UNK 0.2923 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 4 8 1 8 5 6 ar 9 5 10 1 10 6 7 1 11 1 11 1 12 10 12 1 @MOLECULE FDBF06486 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6980 -0.6880 -0.0370 C.ar 1 UNK 0.0914 2 N 4.7310 -0.1890 -0.7020 N.ar 1 UNK -0.1526 3 N1 5.8700 -0.7790 -0.7360 N.ar 1 UNK -0.1374 4 C1 6.0910 -1.9290 -0.1230 C.ar 1 UNK 0.1549 5 C2 5.0760 -2.5400 0.5960 C.ar 1 UNK 0.0200 6 C3 3.8370 -1.9060 0.6460 C.ar 1 UNK 0.1395 7 Cl 7.6560 -2.6740 -0.2180 Cl 1 UNK -0.0600 8 O 2.8000 -2.4480 1.3320 O.3 1 UNK -0.5051 9 H 2.7976 -0.1839 -0.0218 H 1 UNK 0.0885 10 H1 5.2335 -3.4378 1.0798 H 1 UNK 0.0685 11 H2 1.9729 -2.0083 1.3555 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 4 7 1 7 5 6 ar 8 6 8 1 9 1 9 1 10 5 10 1 11 8 11 1 @MOLECULE FDBF06487 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8970 -3.4290 -1.6340 C.3 1 UNK -0.0234 2 C1 -0.6820 -3.5520 -2.5550 C.3 1 UNK 0.1263 3 O 0.0680 -4.7560 -2.2340 O.3 1 UNK -0.4533 4 C2 1.3110 -4.4110 -1.8580 C.2 1 UNK 0.3401 5 C3 1.4690 -2.9500 -1.9030 C.ar 1 UNK 0.0657 6 C4 0.2580 -2.3940 -2.3290 C.ar 1 UNK 0.0064 7 C5 0.1280 -1.0340 -2.4620 C.ar 1 UNK -0.0543 8 C6 1.1980 -0.1990 -2.1740 C.ar 1 UNK -0.0613 9 C7 2.4010 -0.7280 -1.7520 C.ar 1 UNK -0.0610 10 C8 2.5500 -2.1020 -1.6120 C.ar 1 UNK -0.0474 11 O1 2.1790 -5.1940 -1.5260 O.2 1 UNK -0.2449 12 H -2.5569 -4.2544 -1.8020 H 1 UNK 0.0269 13 H1 -2.4107 -2.5136 -1.8416 H 1 UNK 0.0269 14 H2 -1.5733 -3.4329 -0.6141 H 1 UNK 0.0269 15 H3 -1.0391 -3.5729 -3.5634 H 1 UNK 0.0783 16 H4 -0.7684 -0.6313 -2.7772 H 1 UNK 0.0622 17 H5 1.0939 0.8227 -2.2758 H 1 UNK 0.0618 18 H6 3.1925 -0.1006 -1.5398 H 1 UNK 0.0618 19 H7 3.4495 -2.4972 -1.2961 H 1 UNK 0.0626 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 1 6 4 11 2 7 5 6 ar 8 5 10 ar 9 6 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 1 12 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 @MOLECULE FDBF06488 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3030 1.4400 0.1300 C.3 1 UNK -0.0262 2 C1 0.3190 -0.0660 0.0840 C.2 1 UNK 0.0409 3 N 0.4710 -0.7450 1.1750 N.2 1 UNK -0.0981 4 O 0.6230 -0.0730 2.4120 O.2 1 UNK -0.3973 5 C2 0.7820 -0.9460 3.5320 C.3 1 UNK 0.1072 6 H 0.1686 1.8256 -0.8590 H 1 UNK 0.0288 7 H1 1.2308 1.7946 0.5280 H 1 UNK 0.0288 8 H2 -0.5017 1.7693 0.7536 H 1 UNK 0.0288 9 H3 0.2087 -0.5559 -0.8176 H 1 UNK 0.0812 10 H4 0.8903 -0.3654 4.4242 H 1 UNK 0.0687 11 H5 1.6536 -1.5507 3.3920 H 1 UNK 0.0687 12 H6 -0.0788 -1.5757 3.6184 H 1 UNK 0.0687 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF06489 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0240 -3.3580 -0.5220 C.ar 1 UNK -0.0393 2 C1 1.1530 -3.4400 -1.9030 C.ar 1 UNK 0.0474 3 C2 1.4850 -4.6530 -2.4950 C.ar 1 UNK -0.0393 4 C3 1.6740 -5.7730 -1.7110 C.ar 1 UNK -0.0600 5 C4 1.5390 -5.6890 -0.3370 C.ar 1 UNK -0.0616 6 C5 1.2140 -4.4830 0.2560 C.ar 1 UNK -0.0600 7 N 0.9610 -2.3050 -2.6930 N.pl3 1 UNK -0.2252 8 S 1.8870 -0.9550 -2.4420 S.3 1 UNK -0.0061 9 O 1.6750 -0.1640 -3.6030 O.3 1 UNK -0.2642 10 O1 1.4920 -0.4930 -1.1580 O.3 1 UNK -0.2642 11 H 0.7864 -2.4572 -0.0781 H 1 UNK 0.0636 12 H1 1.5901 -4.7160 -3.5197 H 1 UNK 0.0636 13 H2 1.9164 -6.6746 -2.1506 H 1 UNK 0.0618 14 H3 1.6811 -6.5281 0.2467 H 1 UNK 0.0618 15 H4 1.1133 -4.4235 1.2813 H 1 UNK 0.0618 16 H5 0.2752 -2.3071 -3.3993 H 1 UNK 0.1730 17 H6 2.0058 -0.6380 -4.3820 H 1 UNK 0.2435 18 H7 1.9944 0.3057 -0.9331 H 1 UNK 0.2435 @BOND 1 9 8 1 2 7 8 1 3 7 2 1 4 3 2 ar 5 3 4 ar 6 8 10 1 7 2 1 ar 8 4 5 ar 9 1 6 ar 10 5 6 ar 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 9 17 1 18 10 18 1 @MOLECULE FDBF06490 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6320 -4.7460 -3.9920 C.3 1 UNK 0.1036 2 O 1.0260 -5.9530 -4.4560 O.3 1 UNK -0.3873 3 C1 3.0950 -4.7470 -4.3530 C.ar 1 UNK 0.1541 4 N 3.5280 -3.9100 -5.2740 N.ar 1 UNK -0.2379 5 C2 4.8120 -3.8770 -5.6170 C.ar 1 UNK 0.0311 6 C3 5.6990 -4.7500 -4.9970 C.ar 1 UNK -0.0254 7 C4 5.2020 -5.6200 -4.0340 C.ar 1 UNK 0.0311 8 N1 3.9050 -5.5890 -3.7430 N.ar 1 UNK -0.2379 9 H 1.5270 -4.6799 -2.9292 H 1 UNK 0.0639 10 H1 1.1522 -3.9069 -4.4508 H 1 UNK 0.0639 11 H2 1.4609 -6.7138 -4.0401 H 1 UNK 0.2100 12 H3 5.1456 -3.2130 -6.3331 H 1 UNK 0.0830 13 H4 6.7006 -4.7518 -5.2456 H 1 UNK 0.0648 14 H5 5.8308 -6.2809 -3.5515 H 1 UNK 0.0830 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 7 ar 5 2 1 1 6 3 1 1 7 3 8 ar 8 7 8 ar 9 1 9 1 10 1 10 1 11 2 11 1 12 5 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF06491 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 -1.0890 2.1640 C.3 1 UNK 0.0369 2 O 0.2110 -2.2770 1.4570 O.3 1 UNK -0.3784 3 C1 0.6710 -2.0430 0.1250 C.3 1 UNK 0.0723 4 C2 1.0240 -3.3580 -0.5220 C.ar 1 UNK -0.0219 5 C3 1.1530 -3.4400 -1.9030 C.ar 1 UNK -0.0564 6 C4 1.4850 -4.6530 -2.4950 C.ar 1 UNK -0.0614 7 C5 1.6740 -5.7730 -1.7110 C.ar 1 UNK -0.0617 8 C6 1.5390 -5.6890 -0.3370 C.ar 1 UNK -0.0614 9 C7 1.2140 -4.4830 0.2560 C.ar 1 UNK -0.0564 10 H -0.4841 -1.3469 3.1479 H 1 UNK 0.0524 11 H1 -0.9405 -0.5895 1.6409 H 1 UNK 0.0524 12 H2 0.6969 -0.4412 2.2324 H 1 UNK 0.0524 13 H3 -0.1007 -1.5632 -0.4399 H 1 UNK 0.0610 14 H4 1.5365 -1.4144 0.1514 H 1 UNK 0.0610 15 H5 1.0028 -2.6028 -2.4875 H 1 UNK 0.0621 16 H6 1.5901 -4.7160 -3.5197 H 1 UNK 0.0618 17 H7 1.9164 -6.6746 -2.1506 H 1 UNK 0.0618 18 H8 1.6811 -6.5281 0.2467 H 1 UNK 0.0618 19 H9 1.1133 -4.4235 1.2813 H 1 UNK 0.0621 @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 8 9 ar 8 3 2 1 9 2 1 1 10 1 10 1 11 1 11 1 12 1 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 FDBF06492 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0240 -3.3580 -0.5220 C.ar 1 UNK -0.0614 2 C1 1.1530 -3.4400 -1.9030 C.ar 1 UNK -0.0557 3 C2 1.4850 -4.6530 -2.4950 C.ar 1 UNK -0.0118 4 C3 1.6740 -5.7730 -1.7110 C.ar 1 UNK -0.0557 5 C4 1.5390 -5.6890 -0.3370 C.ar 1 UNK -0.0614 6 C5 1.2140 -4.4830 0.2560 C.ar 1 UNK -0.0617 7 C6 1.6320 -4.7460 -3.9920 C.3 1 UNK 0.1393 8 O 1.0260 -5.9530 -4.4560 O.3 1 UNK -0.3794 9 C7 3.0950 -4.7470 -4.3530 C.ar 1 UNK 0.1619 10 N 3.5280 -3.9100 -5.2740 N.ar 1 UNK -0.2374 11 C8 4.8120 -3.8770 -5.6170 C.ar 1 UNK 0.0312 12 C9 5.6990 -4.7500 -4.9970 C.ar 1 UNK -0.0254 13 C10 5.2020 -5.6200 -4.0340 C.ar 1 UNK 0.0312 14 N1 3.9050 -5.5890 -3.7430 N.ar 1 UNK -0.2374 15 H 0.7864 -2.4572 -0.0781 H 1 UNK 0.0618 16 H1 1.0028 -2.6028 -2.4875 H 1 UNK 0.0621 17 H2 1.9164 -6.6746 -2.1506 H 1 UNK 0.0621 18 H3 1.6811 -6.5281 0.2467 H 1 UNK 0.0618 19 H4 1.1133 -4.4235 1.2813 H 1 UNK 0.0618 20 H5 1.1517 -3.9071 -4.4508 H 1 UNK 0.0726 21 H6 1.4611 -6.7138 -4.0404 H 1 UNK 0.2108 22 H7 5.1456 -3.2130 -6.3331 H 1 UNK 0.0831 23 H8 6.7006 -4.7518 -5.2456 H 1 UNK 0.0648 24 H9 5.8308 -6.2809 -3.5515 H 1 UNK 0.0831 @BOND 1 11 10 ar 2 11 12 ar 3 10 9 ar 4 12 13 ar 5 8 7 1 6 9 7 1 7 9 14 ar 8 13 14 ar 9 7 3 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 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 11 22 1 24 12 23 1 25 13 24 1 @MOLECULE FDBF06493 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0240 -3.3580 -0.5220 C.ar 1 UNK -0.0393 2 C1 1.1530 -3.4400 -1.9030 C.ar 1 UNK 0.0479 3 C2 1.4850 -4.6530 -2.4950 C.ar 1 UNK -0.0393 4 C3 1.6740 -5.7730 -1.7110 C.ar 1 UNK -0.0600 5 C4 1.5390 -5.6890 -0.3370 C.ar 1 UNK -0.0616 6 C5 1.2140 -4.4830 0.2560 C.ar 1 UNK -0.0600 7 N 0.9610 -2.3050 -2.6930 N.pl3 1 UNK -0.2156 8 S 1.8870 -0.9550 -2.4420 S.O2 1 UNK 0.1053 9 O 1.6750 -0.1640 -3.6030 O.2 1 UNK -0.1496 10 O1 1.4920 -0.4930 -1.1580 O.2 1 UNK -0.1496 11 C6 3.5910 -1.5770 -2.3990 C.3 1 UNK 0.3699 12 F 4.4590 -0.5350 -2.0550 F 1 UNK -0.1818 13 F1 3.6900 -2.5990 -1.4490 F 1 UNK -0.1818 14 H 0.7864 -2.4572 -0.0781 H 1 UNK 0.0636 15 H1 1.5901 -4.7160 -3.5197 H 1 UNK 0.0636 16 H2 1.9164 -6.6746 -2.1506 H 1 UNK 0.0618 17 H3 1.6811 -6.5281 0.2467 H 1 UNK 0.0618 18 H4 1.1133 -4.4235 1.2813 H 1 UNK 0.0618 19 H5 0.2752 -2.3071 -3.3993 H 1 UNK 0.1735 20 H6 3.8561 -1.9587 -3.3628 H 1 UNK 0.1296 @BOND 1 9 8 2 2 7 8 1 3 7 2 1 4 3 2 ar 5 3 4 ar 6 8 11 1 7 8 10 2 8 11 12 1 9 11 13 1 10 2 1 ar 11 4 5 ar 12 1 6 ar 13 5 6 ar 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 11 20 1 @MOLECULE FDBF06494 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6710 -2.0430 0.1250 C.3 1 UNK -0.0397 2 C1 1.0240 -3.3580 -0.5220 C.ar 1 UNK -0.0501 3 C2 1.1530 -3.4400 -1.9030 C.ar 1 UNK -0.0535 4 C3 1.4850 -4.6530 -2.4950 C.ar 1 UNK -0.0219 5 C4 1.6740 -5.7730 -1.7110 C.ar 1 UNK -0.0564 6 C5 1.5390 -5.6890 -0.3370 C.ar 1 UNK -0.0612 7 C6 1.2140 -4.4830 0.2560 C.ar 1 UNK -0.0588 8 C7 1.6320 -4.7460 -3.9920 C.3 1 UNK 0.0692 9 O 1.0260 -5.9530 -4.4560 O.3 1 UNK -0.3904 10 H 0.5639 -1.2917 -0.6293 H 1 UNK 0.0278 11 H1 1.4484 -1.7591 0.8032 H 1 UNK 0.0278 12 H2 -0.2498 -2.1447 0.6604 H 1 UNK 0.0278 13 H3 1.0028 -2.6028 -2.4875 H 1 UNK 0.0624 14 H4 1.9164 -6.6746 -2.1506 H 1 UNK 0.0621 15 H5 1.6811 -6.5281 0.2467 H 1 UNK 0.0618 16 H6 1.1133 -4.4235 1.2813 H 1 UNK 0.0620 17 H7 1.1518 -3.9068 -4.4503 H 1 UNK 0.0607 18 H8 2.6707 -4.7469 -4.2489 H 1 UNK 0.0607 19 H9 0.0844 -5.9523 -4.2231 H 1 UNK 0.2098 @BOND 1 9 8 1 2 8 4 1 3 4 3 ar 4 4 5 ar 5 3 2 ar 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 1 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 @MOLECULE FDBF06495 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1520 -1.0890 2.1640 C.3 1 UNK 0.0369 2 O 0.2110 -2.2770 1.4570 O.3 1 UNK -0.3784 3 C1 0.6710 -2.0430 0.1250 C.3 1 UNK 0.0723 4 C2 1.0240 -3.3580 -0.5220 C.ar 1 UNK -0.0216 5 C3 1.1530 -3.4400 -1.9030 C.ar 1 UNK -0.0510 6 C4 1.4850 -4.6530 -2.4950 C.ar 1 UNK -0.0219 7 C5 1.6740 -5.7730 -1.7110 C.ar 1 UNK -0.0564 8 C6 1.5390 -5.6890 -0.3370 C.ar 1 UNK -0.0611 9 C7 1.2140 -4.4830 0.2560 C.ar 1 UNK -0.0564 10 C8 1.6320 -4.7460 -3.9920 C.3 1 UNK 0.0692 11 O1 1.0260 -5.9530 -4.4560 O.3 1 UNK -0.3904 12 H -0.4841 -1.3469 3.1479 H 1 UNK 0.0524 13 H1 -0.9405 -0.5895 1.6409 H 1 UNK 0.0524 14 H2 0.6969 -0.4412 2.2324 H 1 UNK 0.0524 15 H3 -0.1007 -1.5632 -0.4399 H 1 UNK 0.0610 16 H4 1.5365 -1.4144 0.1514 H 1 UNK 0.0610 17 H5 1.0028 -2.6028 -2.4875 H 1 UNK 0.0624 18 H6 1.9164 -6.6746 -2.1506 H 1 UNK 0.0621 19 H7 1.6811 -6.5281 0.2467 H 1 UNK 0.0618 20 H8 1.1133 -4.4235 1.2813 H 1 UNK 0.0621 21 H9 1.1518 -3.9068 -4.4503 H 1 UNK 0.0607 22 H10 2.6707 -4.7469 -4.2489 H 1 UNK 0.0607 23 H11 0.0844 -5.9523 -4.2231 H 1 UNK 0.2098 @BOND 1 11 10 1 2 10 6 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 7 8 ar 7 4 3 1 8 4 9 ar 9 8 9 ar 10 3 2 1 11 2 1 1 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 3 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 23 11 23 1 @MOLECULE FDBF06496 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6710 -2.0430 0.1250 C.3 1 UNK -0.0397 2 C1 1.0240 -3.3580 -0.5220 C.ar 1 UNK -0.0501 3 C2 1.1530 -3.4400 -1.9030 C.ar 1 UNK -0.0528 4 C3 1.4850 -4.6530 -2.4950 C.ar 1 UNK -0.0115 5 C4 1.6740 -5.7730 -1.7110 C.ar 1 UNK -0.0557 6 C5 1.5390 -5.6890 -0.3370 C.ar 1 UNK -0.0612 7 C6 1.2140 -4.4830 0.2560 C.ar 1 UNK -0.0588 8 C7 1.6320 -4.7460 -3.9920 C.3 1 UNK 0.1393 9 O 1.0260 -5.9530 -4.4560 O.3 1 UNK -0.3794 10 C8 3.0950 -4.7470 -4.3530 C.ar 1 UNK 0.1619 11 N 3.5280 -3.9100 -5.2740 N.ar 1 UNK -0.2374 12 C9 4.8120 -3.8770 -5.6170 C.ar 1 UNK 0.0312 13 C10 5.6990 -4.7500 -4.9970 C.ar 1 UNK -0.0254 14 C11 5.2020 -5.6200 -4.0340 C.ar 1 UNK 0.0312 15 N1 3.9050 -5.5890 -3.7430 N.ar 1 UNK -0.2374 16 H 0.5639 -1.2917 -0.6293 H 1 UNK 0.0278 17 H1 1.4484 -1.7591 0.8032 H 1 UNK 0.0278 18 H2 -0.2498 -2.1447 0.6604 H 1 UNK 0.0278 19 H3 1.0028 -2.6028 -2.4875 H 1 UNK 0.0624 20 H4 1.9164 -6.6746 -2.1506 H 1 UNK 0.0621 21 H5 1.6811 -6.5281 0.2467 H 1 UNK 0.0618 22 H6 1.1133 -4.4235 1.2813 H 1 UNK 0.0620 23 H7 1.1517 -3.9071 -4.4508 H 1 UNK 0.0726 24 H8 1.4611 -6.7138 -4.0404 H 1 UNK 0.2108 25 H9 5.1456 -3.2130 -6.3331 H 1 UNK 0.0831 26 H10 6.7006 -4.7518 -5.2456 H 1 UNK 0.0648 27 H11 5.8308 -6.2809 -3.5515 H 1 UNK 0.0831 @BOND 1 12 11 ar 2 12 13 ar 3 11 10 ar 4 13 14 ar 5 9 8 1 6 10 8 1 7 10 15 ar 8 14 15 ar 9 8 4 1 10 4 3 ar 11 4 5 ar 12 3 2 ar 13 5 6 ar 14 2 1 1 15 2 7 ar 16 6 7 ar 17 1 16 1 18 1 17 1 19 1 18 1 20 3 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 9 24 1 26 12 25 1 27 13 26 1 28 14 27 1 @MOLECULE FDBF06497 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6710 -2.0430 0.1250 C.3 1 UNK -0.0379 2 C1 1.0240 -3.3580 -0.5220 C.ar 1 UNK -0.0281 3 C2 1.1530 -3.4400 -1.9030 C.ar 1 UNK 0.0508 4 C3 1.4850 -4.6530 -2.4950 C.ar 1 UNK -0.0391 5 C4 1.6740 -5.7730 -1.7110 C.ar 1 UNK -0.0600 6 C5 1.5390 -5.6890 -0.3370 C.ar 1 UNK -0.0614 7 C6 1.2140 -4.4830 0.2560 C.ar 1 UNK -0.0570 8 N 0.9610 -2.3050 -2.6930 N.pl3 1 UNK -0.2154 9 S 1.8870 -0.9550 -2.4420 S.O2 1 UNK 0.1053 10 O 1.6750 -0.1640 -3.6030 O.2 1 UNK -0.1496 11 O1 1.4920 -0.4930 -1.1580 O.2 1 UNK -0.1496 12 C7 3.5910 -1.5770 -2.3990 C.3 1 UNK 0.3699 13 F 4.4590 -0.5350 -2.0550 F 1 UNK -0.1818 14 F1 3.6900 -2.5990 -1.4490 F 1 UNK -0.1818 15 H 0.5639 -1.2917 -0.6293 H 1 UNK 0.0278 16 H1 1.4484 -1.7591 0.8032 H 1 UNK 0.0278 17 H2 -0.2498 -2.1447 0.6604 H 1 UNK 0.0278 18 H3 1.5901 -4.7160 -3.5197 H 1 UNK 0.0636 19 H4 1.9164 -6.6746 -2.1506 H 1 UNK 0.0618 20 H5 1.6811 -6.5281 0.2467 H 1 UNK 0.0618 21 H6 1.1133 -4.4235 1.2813 H 1 UNK 0.0621 22 H7 0.2752 -2.3071 -3.3993 H 1 UNK 0.1735 23 H8 3.8561 -1.9587 -3.3628 H 1 UNK 0.1296 @BOND 1 10 9 2 2 8 9 1 3 8 3 1 4 4 3 ar 5 4 5 ar 6 9 12 1 7 9 11 2 8 12 13 1 9 12 14 1 10 3 2 ar 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 1 17 1 18 4 18 1 19 5 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 12 23 1 @MOLECULE FDBF06498 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9480 2.1420 -3.7530 C.ar 1 UNK -0.0515 2 C1 2.5120 2.6900 -2.5890 C.ar 1 UNK 0.0156 3 C2 2.1080 3.9580 -2.1570 C.ar 1 UNK 0.0498 4 C3 1.1530 4.6540 -2.8690 C.ar 1 UNK -0.0428 5 C4 0.5960 4.1070 -4.0130 C.ar 1 UNK -0.0603 6 C5 0.9880 2.8600 -4.4550 C.ar 1 UNK -0.0611 7 Cl 2.8020 4.6510 -0.7250 Cl 1 UNK -0.0829 8 C6 3.5300 1.9400 -1.8350 C.2 1 UNK 0.0731 9 O 3.1940 1.1910 -0.9400 O.co2 1 UNK -0.5446 10 O1 4.8360 2.0850 -2.1390 O.co2 1 UNK -0.5446 11 H 2.2452 1.2111 -4.0848 H 1 UNK 0.0624 12 H1 0.8520 5.5873 -2.5474 H 1 UNK 0.0632 13 H2 -0.1174 4.6359 -4.5387 H 1 UNK 0.0618 14 H3 0.5674 2.4601 -5.3084 H 1 UNK 0.0618 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar 9 8 9 ar 10 8 10 ar 11 1 11 1 12 4 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF06501 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0780 -3.0680 -2.4500 C.3 1 UNK 0.1160 2 C1 6.2670 -3.4340 -1.9000 C.2 1 UNK 0.4124 3 N 7.1330 -3.6630 -2.9120 N.am 1 UNK -0.0275 4 N1 6.4600 -3.4230 -4.1170 N.2 1 UNK -0.0139 5 C2 5.2320 -3.0670 -3.8390 C.2 1 UNK 0.0847 6 C3 8.5300 -4.0820 -2.7730 C.3 1 UNK 0.1628 7 O 6.5330 -3.5560 -0.5740 O.2 1 UNK -0.2165 8 H 4.3168 -3.7654 -2.1687 H 1 UNK 0.0469 9 H1 4.7899 -2.0969 -2.1052 H 1 UNK 0.0469 10 H2 4.5020 -2.8266 -4.5277 H 1 UNK 0.0848 11 H3 8.9695 -4.1855 -3.7431 H 1 UNK 0.1011 12 H4 8.5716 -5.0204 -2.2606 H 1 UNK 0.1011 13 H5 9.0691 -3.3461 -2.2138 H 1 UNK 0.1011 @BOND 1 4 5 2 2 4 3 1 3 5 1 1 4 3 6 1 5 3 2 am 6 1 2 1 7 2 7 2 8 1 8 1 9 1 9 1 10 5 10 1 11 6 11 1 12 6 12 1 13 6 13 1 @MOLECULE FDBF06502 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0780 -3.0680 -2.4500 C.3 1 UNK 0.1244 2 C1 6.2670 -3.4340 -1.9000 C.2 1 UNK 0.4152 3 N 7.1330 -3.6630 -2.9120 N.am 1 UNK -0.0273 4 N1 6.4600 -3.4230 -4.1170 N.2 1 UNK -0.0136 5 C2 5.2320 -3.0670 -3.8390 C.2 1 UNK 0.0875 6 C3 8.5300 -4.0820 -2.7730 C.3 1 UNK 0.1628 7 C4 3.8210 -2.7200 -1.6950 C.3 1 UNK -0.0441 8 O 6.5330 -3.5560 -0.5740 O.2 1 UNK -0.2161 9 H 4.1768 -2.8434 -1.9187 H 1 UNK 0.0502 10 H1 4.5020 -2.8266 -4.5277 H 1 UNK 0.0851 11 H2 8.9695 -4.1855 -3.7431 H 1 UNK 0.1011 12 H3 8.5716 -5.0204 -2.2606 H 1 UNK 0.1011 13 H4 9.0691 -3.3461 -2.2138 H 1 UNK 0.1011 14 H5 3.8913 -1.7173 -1.3283 H 1 UNK 0.0242 15 H6 3.7013 -3.3932 -0.8720 H 1 UNK 0.0242 16 H7 2.9779 -2.8024 -2.3487 H 1 UNK 0.0242 @BOND 1 4 5 2 2 4 3 1 3 5 1 1 4 3 6 1 5 3 2 am 6 1 2 1 7 1 7 1 8 2 8 2 9 1 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 @MOLECULE FDBF06503 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0780 -3.0680 -2.4500 C.3 1 UNK 0.1278 2 C1 6.2670 -3.4340 -1.9000 C.2 1 UNK 0.4130 3 N 7.1330 -3.6630 -2.9120 N.am 1 UNK -0.0269 4 N1 6.4600 -3.4230 -4.1170 N.2 1 UNK -0.0014 5 C2 5.2320 -3.0670 -3.8390 C.2 1 UNK 0.1999 6 C3 8.5300 -4.0820 -2.7730 C.3 1 UNK 0.1628 7 O 6.5330 -3.5560 -0.5740 O.2 1 UNK -0.2164 8 C4 4.1660 -2.7160 -4.8450 C.3 1 UNK 0.4365 9 F 4.2120 -1.3440 -5.1140 F 1 UNK -0.1645 10 F1 4.3870 -3.4310 -6.0270 F 1 UNK -0.1645 11 F2 2.9090 -3.0480 -4.3270 F 1 UNK -0.1645 12 H 4.3168 -3.7654 -2.1687 H 1 UNK 0.0475 13 H1 4.7899 -2.0969 -2.1052 H 1 UNK 0.0475 14 H2 8.9695 -4.1855 -3.7431 H 1 UNK 0.1011 15 H3 8.5716 -5.0204 -2.2606 H 1 UNK 0.1011 16 H4 9.0691 -3.3461 -2.2138 H 1 UNK 0.1011 @BOND 1 10 8 1 2 9 8 1 3 8 11 1 4 8 5 1 5 4 5 2 6 4 3 1 7 5 1 1 8 3 6 1 9 3 2 am 10 1 2 1 11 2 7 2 12 1 12 1 13 1 13 1 14 6 14 1 15 6 15 1 16 6 16 1 @MOLECULE FDBF06506 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0780 -3.0680 -2.4500 C.3 1 UNK 0.1361 2 C1 6.2670 -3.4340 -1.9000 C.2 1 UNK 0.4158 3 N 7.1330 -3.6630 -2.9120 N.am 1 UNK -0.0267 4 N1 6.4600 -3.4230 -4.1170 N.2 1 UNK -0.0011 5 C2 5.2320 -3.0670 -3.8390 C.2 1 UNK 0.2028 6 C3 8.5300 -4.0820 -2.7730 C.3 1 UNK 0.1628 7 C4 3.8210 -2.7200 -1.6950 C.3 1 UNK -0.0435 8 O 6.5330 -3.5560 -0.5740 O.2 1 UNK -0.2161 9 C5 4.1660 -2.7160 -4.8450 C.3 1 UNK 0.4368 10 F 4.2120 -1.3440 -5.1140 F 1 UNK -0.1645 11 F1 4.3870 -3.4310 -6.0270 F 1 UNK -0.1645 12 F2 2.9090 -3.0480 -4.3270 F 1 UNK -0.1645 13 H 4.1768 -2.8434 -1.9187 H 1 UNK 0.0508 14 H1 8.9695 -4.1855 -3.7431 H 1 UNK 0.1011 15 H2 8.5716 -5.0204 -2.2606 H 1 UNK 0.1011 16 H3 9.0691 -3.3461 -2.2138 H 1 UNK 0.1011 17 H4 3.8913 -1.7173 -1.3283 H 1 UNK 0.0242 18 H5 3.7013 -3.3932 -0.8720 H 1 UNK 0.0242 19 H6 2.9779 -2.8024 -2.3487 H 1 UNK 0.0242 @BOND 1 11 9 1 2 10 9 1 3 9 12 1 4 9 5 1 5 4 5 2 6 4 3 1 7 5 1 1 8 3 6 1 9 3 2 am 10 1 2 1 11 1 7 1 12 2 8 2 13 1 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 @MOLECULE FDBF06510 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7240 0.3530 8.0780 C.ar 1 UNK 0.0986 2 C1 4.0530 0.3750 9.2940 C.ar 1 UNK 0.0519 3 N 4.7220 0.4790 10.4310 N.ar 1 UNK -0.2614 4 C2 6.0370 0.5780 10.4540 C.ar 1 UNK 0.0277 5 C3 6.7680 0.5690 9.2820 C.ar 1 UNK -0.0418 6 C4 6.1050 0.4550 8.0690 C.ar 1 UNK -0.0344 7 S 3.8290 0.2060 6.5670 S.3 1 UNK -0.0669 8 O 4.5650 0.9330 5.5930 O.3 1 UNK -0.2764 9 O1 2.4700 0.4790 6.8780 O.3 1 UNK -0.2764 10 H 3.0232 0.3096 9.3109 H 1 UNK 0.0849 11 H1 6.5259 0.6632 11.3589 H 1 UNK 0.0829 12 H2 7.7968 0.6463 9.3086 H 1 UNK 0.0633 13 H3 6.6290 0.4464 7.1800 H 1 UNK 0.0637 14 H4 4.1092 0.8814 4.7383 H 1 UNK 0.2421 15 H5 1.9338 0.4099 6.0726 H 1 UNK 0.2421 @BOND 1 8 7 1 2 7 9 1 3 7 1 1 4 6 1 ar 5 6 5 ar 6 1 2 ar 7 5 4 ar 8 2 3 ar 9 3 4 ar 10 2 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 8 14 1 15 9 15 1 @MOLECULE FDBF06511 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7240 0.3530 8.0780 C.ar 1 UNK -0.0320 2 C1 4.0530 0.3750 9.2940 C.ar 1 UNK 0.0281 3 N 4.7220 0.4790 10.4310 N.ar 1 UNK -0.2632 4 C2 6.0370 0.5780 10.4540 C.ar 1 UNK 0.0281 5 C3 6.7680 0.5690 9.2820 C.ar 1 UNK -0.0320 6 C4 6.1050 0.4550 8.0690 C.ar 1 UNK 0.0577 7 C5 6.8700 0.4410 6.7710 C.3 1 UNK 0.4175 8 F 8.2420 0.3990 7.0380 F 1 UNK -0.1659 9 F1 6.5050 -0.6870 6.0270 F 1 UNK -0.1659 10 F2 6.5720 1.5970 6.0410 F 1 UNK -0.1659 11 H 4.2005 0.2619 7.1933 H 1 UNK 0.0638 12 H1 3.0232 0.3096 9.3109 H 1 UNK 0.0829 13 H2 6.5259 0.6632 11.3589 H 1 UNK 0.0829 14 H3 7.7968 0.6463 9.3086 H 1 UNK 0.0638 @BOND 1 9 7 1 2 10 7 1 3 7 8 1 4 7 6 1 5 6 1 ar 6 6 5 ar 7 1 2 ar 8 5 4 ar 9 2 3 ar 10 3 4 ar 11 1 11 1 12 2 12 1 13 4 13 1 14 5 14 1 @MOLECULE FDBF06512 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7240 0.3530 8.0780 C.ar 1 UNK 0.1102 2 C1 4.0530 0.3750 9.2940 C.ar 1 UNK 0.0525 3 N 4.7220 0.4790 10.4310 N.ar 1 UNK -0.2614 4 C2 6.0370 0.5780 10.4540 C.ar 1 UNK 0.0282 5 C3 6.7680 0.5690 9.2820 C.ar 1 UNK -0.0301 6 C4 6.1050 0.4550 8.0690 C.ar 1 UNK 0.0820 7 S 3.8290 0.2060 6.5670 S.3 1 UNK -0.0664 8 O 4.5650 0.9330 5.5930 O.3 1 UNK -0.2764 9 O1 2.4700 0.4790 6.8780 O.3 1 UNK -0.2764 10 C5 6.8700 0.4410 6.7710 C.3 1 UNK 0.4193 11 F 8.2420 0.3990 7.0380 F 1 UNK -0.1658 12 F1 6.5050 -0.6870 6.0270 F 1 UNK -0.1658 13 F2 6.5720 1.5970 6.0410 F 1 UNK -0.1658 14 H 3.0232 0.3096 9.3109 H 1 UNK 0.0849 15 H1 6.5259 0.6632 11.3589 H 1 UNK 0.0829 16 H2 7.7968 0.6463 9.3086 H 1 UNK 0.0639 17 H3 4.1092 0.8814 4.7383 H 1 UNK 0.2421 18 H4 1.9338 0.4099 6.0726 H 1 UNK 0.2421 @BOND 1 8 7 1 2 12 10 1 3 13 10 1 4 7 9 1 5 7 1 1 6 10 11 1 7 10 6 1 8 6 1 ar 9 6 5 ar 10 1 2 ar 11 5 4 ar 12 2 3 ar 13 3 4 ar 14 2 14 1 15 4 15 1 16 5 16 1 17 8 17 1 18 9 18 1 @MOLECULE FDBF06513 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7240 0.3530 8.0780 C.ar 1 UNK 0.0116 2 C1 4.0530 0.3750 9.2940 C.ar 1 UNK 0.2149 3 N 4.7220 0.4790 10.4310 N.ar 1 UNK -0.2213 4 C2 6.0370 0.5780 10.4540 C.ar 1 UNK 0.0319 5 C3 6.7680 0.5690 9.2820 C.ar 1 UNK -0.0317 6 C4 6.1050 0.4550 8.0690 C.ar 1 UNK 0.0613 7 C5 6.8700 0.4410 6.7710 C.3 1 UNK 0.4176 8 F 8.2420 0.3990 7.0380 F 1 UNK -0.1659 9 F1 6.5050 -0.6870 6.0270 F 1 UNK -0.1659 10 F2 6.5720 1.5970 6.0410 F 1 UNK -0.1659 11 O 2.7000 0.2760 9.3170 O.3 1 UNK -0.4796 12 C6 2.0700 0.2910 10.5990 C.3 1 UNK 0.0804 13 H 4.2005 0.2619 7.1933 H 1 UNK 0.0676 14 H1 6.5259 0.6632 11.3589 H 1 UNK 0.0831 15 H2 7.7968 0.6463 9.3086 H 1 UNK 0.0638 16 H3 1.0104 0.2067 10.4767 H 1 UNK 0.0660 17 H4 2.2995 1.2090 11.0985 H 1 UNK 0.0660 18 H5 2.4283 -0.5315 11.1821 H 1 UNK 0.0660 @BOND 1 9 7 1 2 10 7 1 3 7 8 1 4 7 6 1 5 6 1 ar 6 6 5 ar 7 1 2 ar 8 5 4 ar 9 2 11 1 10 2 3 ar 11 11 12 1 12 3 4 ar 13 1 13 1 14 4 14 1 15 5 15 1 16 12 16 1 17 12 17 1 18 12 18 1 @MOLECULE FDBF06514 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0383 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0318 3 C2 0.0230 -0.7070 1.2030 C.ar 1 UNK 0.0312 4 N 0.0360 -2.0200 1.2330 N.ar 1 UNK -0.2540 5 C3 0.0410 -2.7390 0.1110 C.ar 1 UNK 0.0812 6 C4 0.0260 -2.0890 -1.1470 C.ar 1 UNK 0.0014 7 C5 0.0060 -0.6820 -1.1850 C.ar 1 UNK -0.0482 8 C6 0.0310 -2.8500 -2.3280 C.ar 1 UNK -0.0511 9 C7 0.0510 -4.2110 -2.2640 C.ar 1 UNK -0.0421 10 C8 0.0650 -4.8720 -1.0400 C.ar 1 UNK 0.0519 11 C9 0.0600 -4.1570 0.1510 C.ar 1 UNK 0.0415 12 Cl 0.0890 -6.6070 -1.0010 Cl 1 UNK -0.0828 13 C10 0.0750 -4.8640 1.4420 C.2 1 UNK 0.0751 14 O 1.1340 -5.1410 1.9710 O.co2 1 UNK -0.5445 15 O1 -1.0850 -5.2040 2.0380 O.co2 1 UNK -0.5445 16 H -0.0184 1.8543 1.0207 H 1 UNK 0.0278 17 H1 -0.8985 1.8507 -0.4888 H 1 UNK 0.0278 18 H2 0.8487 1.8739 -0.4962 H 1 UNK 0.0278 19 H3 0.0285 -0.1834 2.0923 H 1 UNK 0.0832 20 H4 -0.0053 -0.1761 -2.0844 H 1 UNK 0.0627 21 H5 0.0195 -2.3775 -3.2454 H 1 UNK 0.0625 22 H6 0.0558 -4.7603 -3.1377 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 11 ar 8 6 7 ar 9 6 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 10 12 1 14 11 13 1 15 13 14 ar 16 13 15 ar 17 1 16 1 18 1 17 1 19 1 18 1 20 3 19 1 21 7 20 1 22 8 21 1 23 9 22 1 @MOLECULE FDBF06515 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.7200 -3.9560 -1.2190 C.3 1 UNK 0.0970 2 Cl 7.0820 -4.6940 0.3860 Cl 1 UNK -0.1083 3 Cl1 6.7450 -5.2360 -2.4890 Cl 1 UNK -0.1083 4 H 7.4577 -3.2147 -1.4452 H 1 UNK 0.0597 5 H1 5.7525 -3.4998 -1.1916 H 1 UNK 0.0597 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF06516 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8320 -1.8500 -1.4340 C.ar 1 UNK 0.0431 2 C1 1.4830 -2.2980 -2.5770 C.ar 1 UNK 0.0616 3 C2 1.6300 -3.6540 -2.8010 C.ar 1 UNK -0.0416 4 C3 1.1180 -4.5670 -1.8890 C.ar 1 UNK -0.0603 5 C4 0.4630 -4.1190 -0.7490 C.ar 1 UNK -0.0599 6 C5 0.3210 -2.7640 -0.5220 C.ar 1 UNK -0.0396 7 Cl 2.1230 -1.1550 -3.7160 Cl 1 UNK -0.0816 8 N 0.6880 -0.4760 -1.2030 N.pl3 1 UNK -0.3568 9 H 2.1201 -3.9876 -3.6457 H 1 UNK 0.0633 10 H1 1.2242 -5.5795 -2.0582 H 1 UNK 0.0618 11 H2 0.0825 -4.7984 -0.0718 H 1 UNK 0.0618 12 H3 -0.1648 -2.4309 0.3254 H 1 UNK 0.0636 13 H4 1.0501 0.1724 -1.8493 H 1 UNK 0.1424 14 H5 0.2247 -0.1587 -0.3944 H 1 UNK 0.1424 @BOND 1 7 2 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 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 8 13 1 14 8 14 1 @MOLECULE FDBF06517 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8320 -1.8500 -1.4340 C.ar 1 UNK -0.0433 2 C1 1.4830 -2.2980 -2.5770 C.ar 1 UNK 0.0420 3 C2 1.6300 -3.6540 -2.8010 C.ar 1 UNK -0.0290 4 C3 1.1180 -4.5670 -1.8890 C.ar 1 UNK 0.0239 5 C4 0.4630 -4.1190 -0.7490 C.ar 1 UNK -0.0473 6 C5 0.3210 -2.7640 -0.5220 C.ar 1 UNK -0.0593 7 Cl 2.1230 -1.1550 -3.7160 Cl 1 UNK -0.0835 8 S 1.3010 -6.2960 -2.1770 S.3 1 UNK -0.0103 9 C6 2.1980 -6.2600 -3.7490 C.1 1 UNK 0.1380 10 N 2.7610 -6.2370 -4.7350 N.1 1 UNK -0.1834 11 H 0.7282 -0.8376 -1.2628 H 1 UNK 0.0632 12 H1 2.1201 -3.9876 -3.6457 H 1 UNK 0.0643 13 H2 0.0825 -4.7984 -0.0718 H 1 UNK 0.0629 14 H3 -0.1648 -2.4309 0.3254 H 1 UNK 0.0618 @BOND 1 10 9 3 2 9 8 1 3 7 2 1 4 3 2 ar 5 3 4 ar 6 2 1 ar 7 8 4 1 8 4 5 ar 9 1 6 ar 10 5 6 ar 11 1 11 1 12 3 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF06518 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8320 -1.8500 -1.4340 C.ar 1 UNK 0.0457 2 C1 1.4830 -2.2980 -2.5770 C.ar 1 UNK 0.0617 3 C2 1.6300 -3.6540 -2.8010 C.ar 1 UNK -0.0416 4 C3 1.1180 -4.5670 -1.8890 C.ar 1 UNK -0.0603 5 C4 0.4630 -4.1190 -0.7490 C.ar 1 UNK -0.0599 6 C5 0.3210 -2.7640 -0.5220 C.ar 1 UNK -0.0394 7 Cl 2.1230 -1.1550 -3.7160 Cl 1 UNK -0.0816 8 C6 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0496 9 C7 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0063 10 N 0.6880 -0.4760 -1.2030 N.pl3 1 UNK -0.3430 11 H 2.1201 -3.9876 -3.6457 H 1 UNK 0.0633 12 H1 1.2242 -5.5795 -2.0582 H 1 UNK 0.0618 13 H2 0.0825 -4.7984 -0.0718 H 1 UNK 0.0618 14 H3 -0.1648 -2.4309 0.3254 H 1 UNK 0.0636 15 H4 -0.5201 1.8712 0.8901 H 1 UNK 0.0245 16 H5 -0.5364 1.8801 -0.8571 H 1 UNK 0.0245 17 H6 0.9848 1.8965 0.0025 H 1 UNK 0.0245 18 H7 0.5194 -0.3582 0.8690 H 1 UNK 0.0458 19 H8 -1.0017 -0.3748 0.0097 H 1 UNK 0.0458 20 H9 1.0479 0.1724 -1.8505 H 1 UNK 0.1461 @BOND 1 7 2 1 2 3 2 ar 3 3 4 ar 4 2 1 ar 5 4 5 ar 6 1 10 1 7 1 6 ar 8 10 9 1 9 5 6 ar 10 9 8 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 10 20 1 @MOLECULE FDBF06519 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.4660 0.2070 -2.2220 C.3 1 UNK -0.0453 2 C1 -3.7700 -1.1320 -1.9730 C.3 1 UNK 0.0681 3 S -2.8770 -1.0650 -0.3960 S.O2 1 UNK -0.0019 4 O -1.6870 -0.3000 -0.5290 O.2 1 UNK -0.1693 5 O1 -3.7780 -0.8360 0.6790 O.2 1 UNK -0.1693 6 C2 -2.3080 -2.7130 -0.1420 C.ar 1 UNK 0.1062 7 C3 -1.4360 -3.2980 -1.0400 C.ar 1 UNK 0.0523 8 N -1.0010 -4.5290 -0.8540 N.ar 1 UNK -0.2614 9 C4 -1.3840 -5.2510 0.1810 C.ar 1 UNK 0.0277 10 C5 -2.2590 -4.7340 1.1180 C.ar 1 UNK -0.0418 11 C6 -2.7330 -3.4410 0.9590 C.ar 1 UNK -0.0340 12 H -4.9929 0.1675 -3.1524 H 1 UNK 0.0245 13 H1 -3.7350 0.9875 -2.2589 H 1 UNK 0.0245 14 H2 -5.1570 0.4027 -1.4288 H 1 UNK 0.0245 15 H3 -3.0790 -1.3277 -2.7662 H 1 UNK 0.0501 16 H4 -4.5010 -1.9125 -1.9361 H 1 UNK 0.0501 17 H5 -1.1214 -2.7654 -1.8660 H 1 UNK 0.0849 18 H6 -1.0265 -6.2126 0.2926 H 1 UNK 0.0829 19 H7 -2.5557 -5.3035 1.9259 H 1 UNK 0.0633 20 H8 -3.3866 -3.0300 1.6438 H 1 UNK 0.0637 @BOND 1 1 2 1 2 2 3 1 3 7 8 ar 4 7 6 ar 5 8 9 ar 6 4 3 2 7 3 6 1 8 3 5 2 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 2 15 1 16 2 16 1 17 7 17 1 18 9 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF06520 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0219 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0287 3 C2 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0219 4 N -1.3720 -0.5110 0.0120 N.4 1 UNK 0.2266 5 C3 -2.2690 -0.1750 1.1220 C.3 1 UNK -0.0446 6 H -0.5364 1.8801 -0.8570 H 1 UNK 0.0284 7 H1 0.9848 1.8965 0.0025 H 1 UNK 0.0284 8 H2 -0.5200 1.8712 0.8902 H 1 UNK 0.0284 9 H3 0.5033 -0.3491 -0.8781 H 1 UNK 0.0845 10 H4 0.2410 -0.1660 2.1223 H 1 UNK 0.0284 11 H5 1.7458 -0.1405 1.2346 H 1 UNK 0.0284 12 H6 0.7566 -1.5809 1.2360 H 1 UNK 0.0284 13 H7 -1.3106 -1.5287 -0.0194 H 1 UNK 0.2013 14 H8 -1.8007 -0.0425 -0.7862 H 1 UNK 0.2013 15 H9 -1.9056 -0.6241 2.0227 H 1 UNK 0.0777 16 H10 -3.2512 -0.5433 0.9109 H 1 UNK 0.0777 17 H11 -2.3048 0.8876 1.2425 H 1 UNK 0.0777 @BOND 1 2 1 1 2 2 4 1 3 2 3 1 4 4 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 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF06522 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.0480 -2.0730 -2.3100 C.ar 1 UNK -0.0285 2 C1 -3.8170 -3.3050 -2.9040 C.ar 1 UNK 0.1267 3 C2 -4.5120 -3.6630 -4.0430 C.ar 1 UNK -0.0285 4 C3 -5.4310 -2.7900 -4.5960 C.ar 1 UNK -0.0480 5 C4 -5.6590 -1.5590 -4.0090 C.ar 1 UNK -0.0558 6 C5 -4.9700 -1.1990 -2.8670 C.ar 1 UNK -0.0480 7 C6 -5.2200 0.1430 -2.2280 C.3 1 UNK -0.0396 8 C7 -6.1840 -3.1810 -5.8420 C.3 1 UNK -0.0396 9 N -2.8340 -4.2400 -2.3120 N.pl3 1 UNK 0.0564 10 O -2.6370 -5.3250 -2.8300 O.2 1 UNK -0.1261 11 O1 -2.2210 -3.9240 -1.3080 O.2 1 UNK -0.1261 12 H -3.5348 -1.8071 -1.4551 H 1 UNK 0.0643 13 H1 -4.3453 -4.5823 -4.4814 H 1 UNK 0.0643 14 H2 -6.3443 -0.9087 -4.4243 H 1 UNK 0.0623 15 H3 -4.6017 0.2458 -1.3608 H 1 UNK 0.0278 16 H4 -6.2488 0.2164 -1.9433 H 1 UNK 0.0278 17 H5 -4.9869 0.9195 -2.9263 H 1 UNK 0.0278 18 H6 -5.8796 -4.1593 -6.1504 H 1 UNK 0.0278 19 H7 -5.9724 -2.4793 -6.6216 H 1 UNK 0.0278 20 H8 -7.2345 -3.1819 -5.6384 H 1 UNK 0.0278 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 9 1 5 3 4 ar 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 1 10 9 10 2 11 9 11 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 @MOLECULE FDBF06523 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8480 2.0280 -0.6950 C.3 1 UNK -0.0607 2 C1 0.3660 0.5910 -0.4860 C.3 1 UNK -0.0254 3 C2 0.7230 0.1340 0.9300 C.3 1 UNK 0.0271 4 C3 0.2400 -1.3030 1.1390 C.3 1 UNK -0.0342 5 C4 0.9180 -2.2210 0.1200 C.3 1 UNK -0.0514 6 C5 0.5620 -1.7640 -1.2960 C.3 1 UNK -0.0527 7 C6 1.0440 -0.3270 -1.5040 C.3 1 UNK -0.0488 8 N 2.1750 0.1930 1.1110 N.am 1 UNK -0.2965 9 C7 2.7040 0.3370 2.3670 C.2 1 UNK 0.2973 10 N1 4.0040 0.3900 2.5280 N.am 1 UNK -0.3134 11 O 1.8870 0.4250 3.4380 O.2 1 UNK -0.2531 12 H 0.5983 2.3475 -1.6852 H 1 UNK 0.0233 13 H1 1.9090 2.0710 -0.5632 H 1 UNK 0.0233 14 H2 0.3738 2.6704 0.0173 H 1 UNK 0.0233 15 H3 -0.6950 0.5479 -0.6177 H 1 UNK 0.0316 16 H4 0.2491 0.7765 1.6423 H 1 UNK 0.0501 17 H5 0.4896 -1.6229 2.1291 H 1 UNK 0.0283 18 H6 -0.8211 -1.3458 1.0078 H 1 UNK 0.0283 19 H7 1.9789 -2.1783 0.2522 H 1 UNK 0.0266 20 H8 0.5801 -3.2258 0.2655 H 1 UNK 0.0266 21 H9 1.0369 -2.4061 -2.0081 H 1 UNK 0.0265 22 H10 -0.4988 -1.8073 -1.4288 H 1 UNK 0.0265 23 H11 0.7947 -0.0071 -2.4942 H 1 UNK 0.0268 24 H12 2.1049 -0.2842 -1.3716 H 1 UNK 0.0268 25 H13 2.7713 0.1292 0.3302 H 1 UNK 0.1505 26 H14 4.5998 0.3258 1.7469 H 1 UNK 0.1465 27 H15 4.3845 0.4940 3.4300 H 1 UNK 0.1465 @BOND 1 7 6 1 2 7 2 1 3 6 5 1 4 1 2 1 5 2 3 1 6 5 4 1 7 3 8 1 8 3 4 1 9 8 9 am 10 9 10 am 11 9 11 2 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 6 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 10 26 1 27 10 27 1 @MOLECULE FDBF06524 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5380 0.4050 3.7910 C.ar 1 UNK 0.0348 2 C1 5.3830 1.4440 4.1810 C.ar 1 UNK -0.0404 3 C2 5.9120 1.4570 5.4560 C.ar 1 UNK -0.0600 4 C3 5.6160 0.4360 6.3410 C.ar 1 UNK -0.0616 5 C4 4.7820 -0.6000 5.9580 C.ar 1 UNK -0.0600 6 C5 4.2420 -0.6220 4.6890 C.ar 1 UNK -0.0404 7 N 2.1750 0.1930 1.1110 N.am 1 UNK -0.3131 8 C6 2.7040 0.3370 2.3670 C.2 1 UNK 0.3013 9 N1 4.0040 0.3900 2.5280 N.am 1 UNK -0.2696 10 O 1.8870 0.4250 3.4380 O.2 1 UNK -0.2527 11 H 5.6121 2.2010 3.5181 H 1 UNK 0.0636 12 H1 6.5295 2.2300 5.7495 H 1 UNK 0.0618 13 H2 6.0188 0.4468 7.2911 H 1 UNK 0.0618 14 H3 4.5636 -1.3579 6.6235 H 1 UNK 0.0618 15 H4 3.6209 -1.3954 4.4042 H 1 UNK 0.0636 16 H5 2.7712 0.1289 0.3302 H 1 UNK 0.1465 17 H6 1.1988 0.1537 0.9896 H 1 UNK 0.1465 18 H7 4.5967 0.4190 1.7424 H 1 UNK 0.1564 @BOND 1 7 8 am 2 8 9 am 3 8 10 2 4 9 1 1 5 1 2 ar 6 1 6 ar 7 2 3 ar 8 6 5 ar 9 3 4 ar 10 5 4 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 @MOLECULE FDBF06525 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8480 2.0280 -0.6950 C.3 1 UNK -0.0624 2 C1 0.3660 0.5910 -0.4860 C.3 1 UNK -0.0439 3 C2 0.7230 0.1340 0.9300 C.3 1 UNK -0.0505 4 C3 0.2400 -1.3030 1.1390 C.3 1 UNK -0.0528 5 C4 0.9180 -2.2210 0.1200 C.3 1 UNK -0.0530 6 C5 0.5620 -1.7640 -1.2960 C.3 1 UNK -0.0528 7 C6 1.0440 -0.3270 -1.5040 C.3 1 UNK -0.0505 8 H 0.3737 2.6704 0.0172 H 1 UNK 0.0232 9 H1 0.5984 2.3475 -1.6852 H 1 UNK 0.0232 10 H2 1.9090 2.0711 -0.5631 H 1 UNK 0.0232 11 H3 -0.6950 0.5479 -0.6177 H 1 UNK 0.0298 12 H4 0.2493 0.7767 1.6423 H 1 UNK 0.0268 13 H5 1.7840 0.1765 1.0617 H 1 UNK 0.0268 14 H6 -0.8210 -1.3456 1.0072 H 1 UNK 0.0265 15 H7 0.4890 -1.6230 2.1292 H 1 UNK 0.0265 16 H8 0.5806 -3.2259 0.2656 H 1 UNK 0.0265 17 H9 1.9789 -2.1777 0.2521 H 1 UNK 0.0265 18 H10 -0.4989 -1.8072 -1.4286 H 1 UNK 0.0265 19 H11 1.0367 -2.4062 -2.0081 H 1 UNK 0.0265 20 H12 2.1049 -0.2841 -1.3718 H 1 UNK 0.0268 21 H13 0.7945 -0.0071 -2.4941 H 1 UNK 0.0268 @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 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 FDBF06526 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK 0.0620 2 Cl 1.6730 2.1270 -0.0030 Cl 1 UNK -0.1192 3 C1 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0563 4 O 1.0560 -0.5940 -0.0110 O.co2 1 UNK -0.5486 5 O1 -1.1510 -0.6910 0.0090 O.co2 1 UNK -0.5486 6 H -0.5187 1.8483 0.8903 H 1 UNK 0.0490 7 H1 -0.5353 1.8572 -0.8570 H 1 UNK 0.0490 @BOND 1 1 3 1 2 1 2 1 3 3 4 ar 4 3 5 ar 5 1 6 1 6 1 7 1 @MOLECULE FDBF06527 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9180 -0.1150 -2.0750 N.am 1 UNK -0.2879 2 C -1.0880 -1.0540 -2.5710 C.2 1 UNK 0.2041 3 O -0.3370 -0.7790 -3.4830 O.2 1 UNK -0.2792 4 C1 -2.1680 -0.2060 0.3260 C.ar 1 UNK -0.0402 5 C2 -2.6950 -0.3950 -0.9450 C.ar 1 UNK 0.0361 6 C3 -3.9910 -0.8720 -1.0930 C.ar 1 UNK -0.0293 7 C4 -4.7550 -1.1460 0.0240 C.ar 1 UNK -0.0571 8 C5 -4.2300 -0.9520 1.2880 C.ar 1 UNK -0.0614 9 C6 -2.9380 -0.4820 1.4390 C.ar 1 UNK -0.0600 10 C7 -4.5640 -1.0830 -2.4700 C.3 1 UNK -0.0380 11 H -1.9777 0.7675 -2.5074 H 1 UNK 0.1545 12 H1 -1.0914 -2.0069 -2.1749 H 1 UNK 0.1255 13 H2 -1.2024 0.1402 0.4387 H 1 UNK 0.0636 14 H3 -5.7196 -1.4962 -0.0849 H 1 UNK 0.0621 15 H4 -4.8034 -1.1583 2.1209 H 1 UNK 0.0618 16 H5 -2.5490 -0.3374 2.3839 H 1 UNK 0.0618 17 H6 -3.8323 -0.8197 -3.2050 H 1 UNK 0.0278 18 H7 -5.4309 -0.4682 -2.5936 H 1 UNK 0.0278 19 H8 -4.8358 -2.1110 -2.5895 H 1 UNK 0.0278 @BOND 1 3 2 2 2 2 1 am 3 10 6 1 4 1 5 1 5 6 5 ar 6 6 7 ar 7 5 4 ar 8 7 8 ar 9 4 9 ar 10 8 9 ar 11 1 11 1 12 2 12 1 13 4 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 FDBF06528 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6020 1.0410 -4.1180 C.3 1 UNK 0.0361 2 O -1.7000 0.2960 -4.9390 O.3 1 UNK -0.3862 3 C1 -2.1640 0.0910 -6.2750 C.3 1 UNK 0.0361 4 H -2.1849 1.1511 -3.1388 H 1 UNK 0.0523 5 H1 -3.5354 0.5221 -4.0518 H 1 UNK 0.0523 6 H2 -2.7609 2.0075 -4.5487 H 1 UNK 0.0523 7 H3 -1.4369 -0.4714 -6.8227 H 1 UNK 0.0523 8 H4 -2.3140 1.0381 -6.7498 H 1 UNK 0.0523 9 H5 -3.0885 -0.4472 -6.2528 H 1 UNK 0.0523 @BOND 1 3 2 1 2 2 1 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 FDBF06529 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9180 -0.1150 -2.0750 N.am 1 UNK -0.2876 2 C -1.0880 -1.0540 -2.5710 C.2 1 UNK 0.2041 3 O -0.3370 -0.7790 -3.4830 O.2 1 UNK -0.2792 4 C1 -0.7710 1.8360 0.4860 C.3 1 UNK -0.0612 5 C2 -0.7610 0.3060 0.4900 C.3 1 UNK -0.0288 6 C3 -2.1680 -0.2060 0.3260 C.ar 1 UNK -0.0262 7 C4 -2.6950 -0.3950 -0.9450 C.ar 1 UNK 0.0393 8 C5 -3.9910 -0.8720 -1.0930 C.ar 1 UNK -0.0290 9 C6 -4.7550 -1.1460 0.0240 C.ar 1 UNK -0.0571 10 C7 -4.2300 -0.9520 1.2880 C.ar 1 UNK -0.0611 11 C8 -2.9380 -0.4820 1.4390 C.ar 1 UNK -0.0568 12 C9 -4.5640 -1.0830 -2.4700 C.3 1 UNK -0.0379 13 H -1.9777 0.7675 -2.5074 H 1 UNK 0.1546 14 H1 -1.0914 -2.0069 -2.1749 H 1 UNK 0.1255 15 H2 0.2286 2.1995 0.6025 H 1 UNK 0.0233 16 H3 -1.3760 2.1908 1.2941 H 1 UNK 0.0233 17 H4 -1.1726 2.1876 -0.4414 H 1 UNK 0.0233 18 H5 -0.1559 -0.0488 -0.3180 H 1 UNK 0.0311 19 H6 -0.3595 -0.0455 1.4174 H 1 UNK 0.0311 20 H7 -5.7196 -1.4962 -0.0849 H 1 UNK 0.0621 21 H8 -4.8034 -1.1583 2.1209 H 1 UNK 0.0618 22 H9 -2.5490 -0.3374 2.3839 H 1 UNK 0.0621 23 H10 -3.8323 -0.8197 -3.2050 H 1 UNK 0.0278 24 H11 -5.4309 -0.4682 -2.5936 H 1 UNK 0.0278 25 H12 -4.8358 -2.1110 -2.5895 H 1 UNK 0.0278 @BOND 1 3 2 2 2 2 1 am 3 12 8 1 4 1 7 1 5 8 7 ar 6 8 9 ar 7 7 6 ar 8 9 10 ar 9 6 5 1 10 6 11 ar 11 4 5 1 12 10 11 ar 13 1 13 1 14 2 14 1 15 4 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 5 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 FDBF06530 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6020 1.0410 -4.1180 C.3 1 UNK 0.0471 2 O -1.7000 0.2960 -4.9390 O.3 1 UNK -0.3830 3 C1 -2.1640 0.0910 -6.2750 C.3 1 UNK 0.0364 4 C2 -2.0060 1.1980 -2.7180 C.3 1 UNK -0.0323 5 C3 -0.6080 1.8090 -2.8240 C.3 1 UNK -0.0632 6 H -3.5356 0.5223 -4.0521 H 1 UNK 0.0559 7 H1 -2.7606 2.0076 -4.5486 H 1 UNK 0.0559 8 H2 -1.4369 -0.4714 -6.8227 H 1 UNK 0.0523 9 H3 -2.3140 1.0381 -6.7498 H 1 UNK 0.0523 10 H4 -3.0885 -0.4472 -6.2528 H 1 UNK 0.0523 11 H5 -1.9412 0.2387 -2.2484 H 1 UNK 0.0285 12 H6 -2.6321 1.8397 -2.1340 H 1 UNK 0.0285 13 H7 0.0183 1.1674 -3.4080 H 1 UNK 0.0230 14 H8 -0.1915 1.9188 -1.8445 H 1 UNK 0.0230 15 H9 -0.6727 2.7682 -3.2937 H 1 UNK 0.0230 @BOND 1 3 2 1 2 2 1 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 13 5 14 1 14 5 15 1 @MOLECULE FDBF06531 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.9180 -0.1150 -2.0750 N.am 1 UNK -0.2740 2 C -1.0880 -1.0540 -2.5710 C.2 1 UNK 0.2067 3 O -0.3370 -0.7790 -3.4830 O.2 1 UNK -0.2790 4 C1 -2.0060 1.1980 -2.7180 C.3 1 UNK 0.0167 5 C2 -0.6080 1.8090 -2.8240 C.3 1 UNK -0.0489 6 C3 -2.1680 -0.2060 0.3260 C.ar 1 UNK -0.0400 7 C4 -2.6950 -0.3950 -0.9450 C.ar 1 UNK 0.0389 8 C5 -3.9910 -0.8720 -1.0930 C.ar 1 UNK -0.0290 9 C6 -4.7550 -1.1460 0.0240 C.ar 1 UNK -0.0571 10 C7 -4.2300 -0.9520 1.2880 C.ar 1 UNK -0.0614 11 C8 -2.9380 -0.4820 1.4390 C.ar 1 UNK -0.0600 12 C9 -4.5640 -1.0830 -2.4700 C.3 1 UNK -0.0379 13 H -1.0914 -2.0069 -2.1749 H 1 UNK 0.1257 14 H1 -2.4224 1.0882 -3.6975 H 1 UNK 0.0466 15 H2 -2.6321 1.8397 -2.1340 H 1 UNK 0.0466 16 H3 0.0183 1.1674 -3.4080 H 1 UNK 0.0245 17 H4 -0.1915 1.9188 -1.8445 H 1 UNK 0.0245 18 H5 -0.6727 2.7683 -3.2936 H 1 UNK 0.0245 19 H6 -1.2024 0.1402 0.4387 H 1 UNK 0.0636 20 H7 -5.7196 -1.4962 -0.0849 H 1 UNK 0.0621 21 H8 -4.8034 -1.1583 2.1209 H 1 UNK 0.0618 22 H9 -2.5490 -0.3374 2.3839 H 1 UNK 0.0618 23 H10 -3.8323 -0.8197 -3.2050 H 1 UNK 0.0278 24 H11 -5.4309 -0.4682 -2.5936 H 1 UNK 0.0278 25 H12 -4.8358 -2.1110 -2.5895 H 1 UNK 0.0278 @BOND 1 3 2 2 2 5 4 1 3 4 1 1 4 2 1 am 5 12 8 1 6 1 7 1 7 8 7 ar 8 8 9 ar 9 7 6 ar 10 9 10 ar 11 6 11 ar 12 10 11 ar 13 2 13 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 9 20 1 21 10 21 1 22 11 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF06532 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0920 -2.4450 -1.9930 C.3 1 UNK 0.0992 2 Cl 0.1180 -3.4610 -2.8620 Cl 1 UNK -0.1156 3 N -1.9180 -0.1150 -2.0750 N.am 1 UNK -0.2843 4 C1 -1.0880 -1.0540 -2.5710 C.2 1 UNK 0.2319 5 O -0.3370 -0.7790 -3.4830 O.2 1 UNK -0.2742 6 C2 -2.1680 -0.2060 0.3260 C.ar 1 UNK -0.0402 7 C3 -2.6950 -0.3950 -0.9450 C.ar 1 UNK 0.0363 8 C4 -3.9910 -0.8720 -1.0930 C.ar 1 UNK -0.0292 9 C5 -4.7550 -1.1460 0.0240 C.ar 1 UNK -0.0571 10 C6 -4.2300 -0.9520 1.2880 C.ar 1 UNK -0.0614 11 C7 -2.9380 -0.4820 1.4390 C.ar 1 UNK -0.0600 12 C8 -4.5640 -1.0830 -2.4700 C.3 1 UNK -0.0380 13 H -0.8397 -2.4002 -0.9541 H 1 UNK 0.0525 14 H1 -2.0653 -2.8751 -2.1056 H 1 UNK 0.0525 15 H2 -1.9777 0.7675 -2.5074 H 1 UNK 0.1548 16 H3 -1.2024 0.1402 0.4387 H 1 UNK 0.0636 17 H4 -5.7196 -1.4962 -0.0849 H 1 UNK 0.0621 18 H5 -4.8034 -1.1583 2.1209 H 1 UNK 0.0618 19 H6 -2.5490 -0.3374 2.3839 H 1 UNK 0.0618 20 H7 -3.8323 -0.8197 -3.2050 H 1 UNK 0.0278 21 H8 -5.4309 -0.4682 -2.5936 H 1 UNK 0.0278 22 H9 -4.8358 -2.1110 -2.5895 H 1 UNK 0.0278 @BOND 1 5 4 2 2 2 1 1 3 4 3 am 4 4 1 1 5 12 8 1 6 3 7 1 7 8 7 ar 8 8 9 ar 9 7 6 ar 10 9 10 ar 11 6 11 ar 12 10 11 ar 13 1 13 1 14 1 14 1 15 3 15 1 16 6 16 1 17 9 17 1 18 10 18 1 19 11 19 1 20 12 20 1 21 12 21 1 22 12 22 1 @MOLECULE FDBF06533 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6020 1.0410 -4.1180 C.3 1 UNK -0.0469 2 N -1.9180 -0.1150 -2.0750 N.am 1 UNK -0.3155 3 C1 -1.0880 -1.0540 -2.5710 C.2 1 UNK 0.2001 4 O -0.3370 -0.7790 -3.4830 O.2 1 UNK -0.2795 5 C2 -2.0060 1.1980 -2.7180 C.3 1 UNK 0.0172 6 C3 -0.6080 1.8090 -2.8240 C.3 1 UNK -0.0469 7 H -2.6663 2.0002 -4.5879 H 1 UNK 0.0247 8 H1 -3.5803 0.6141 -4.0434 H 1 UNK 0.0247 9 H2 -1.9763 0.3990 -4.7021 H 1 UNK 0.0247 10 H3 -2.4651 -0.3117 -1.2805 H 1 UNK 0.1487 11 H4 -1.0914 -2.0069 -2.1749 H 1 UNK 0.1251 12 H5 -2.6318 1.8399 -2.1339 H 1 UNK 0.0493 13 H6 0.0183 1.1674 -3.4080 H 1 UNK 0.0247 14 H7 -0.1915 1.9188 -1.8445 H 1 UNK 0.0247 15 H8 -0.6727 2.7682 -3.2937 H 1 UNK 0.0247 @BOND 1 1 5 1 2 4 3 2 3 6 5 1 4 5 2 1 5 3 2 am 6 1 7 1 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 @MOLECULE FDBF06534 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6020 1.0410 -4.1180 C.3 1 UNK -0.0463 2 N -1.9180 -0.1150 -2.0750 N.am 1 UNK -0.2712 3 C1 -1.0880 -1.0540 -2.5710 C.2 1 UNK 0.2070 4 O -0.3370 -0.7790 -3.4830 O.2 1 UNK -0.2790 5 C2 -2.0060 1.1980 -2.7180 C.3 1 UNK 0.0252 6 C3 -0.6080 1.8090 -2.8240 C.3 1 UNK -0.0463 7 C4 -2.1680 -0.2060 0.3260 C.ar 1 UNK -0.0400 8 C5 -2.6950 -0.3950 -0.9450 C.ar 1 UNK 0.0392 9 C6 -3.9910 -0.8720 -1.0930 C.ar 1 UNK -0.0290 10 C7 -4.7550 -1.1460 0.0240 C.ar 1 UNK -0.0571 11 C8 -4.2300 -0.9520 1.2880 C.ar 1 UNK -0.0614 12 C9 -2.9380 -0.4820 1.4390 C.ar 1 UNK -0.0600 13 C10 -4.5640 -1.0830 -2.4700 C.3 1 UNK -0.0379 14 H -2.6663 2.0002 -4.5879 H 1 UNK 0.0248 15 H1 -3.5803 0.6141 -4.0434 H 1 UNK 0.0248 16 H2 -1.9763 0.3990 -4.7021 H 1 UNK 0.0248 17 H3 -1.0914 -2.0069 -2.1749 H 1 UNK 0.1257 18 H4 -2.6318 1.8399 -2.1339 H 1 UNK 0.0499 19 H5 0.0183 1.1674 -3.4080 H 1 UNK 0.0248 20 H6 -0.1915 1.9188 -1.8445 H 1 UNK 0.0248 21 H7 -0.6727 2.7682 -3.2937 H 1 UNK 0.0248 22 H8 -1.2024 0.1402 0.4387 H 1 UNK 0.0636 23 H9 -5.7196 -1.4962 -0.0849 H 1 UNK 0.0621 24 H10 -4.8034 -1.1583 2.1209 H 1 UNK 0.0618 25 H11 -2.5490 -0.3374 2.3839 H 1 UNK 0.0618 26 H12 -3.8323 -0.8197 -3.2050 H 1 UNK 0.0278 27 H13 -5.4309 -0.4682 -2.5936 H 1 UNK 0.0278 28 H14 -4.8358 -2.1110 -2.5895 H 1 UNK 0.0278 @BOND 1 1 5 1 2 4 3 2 3 6 5 1 4 5 2 1 5 3 2 am 6 13 9 1 7 2 8 1 8 9 8 ar 9 9 10 ar 10 8 7 ar 11 10 11 ar 12 7 12 ar 13 11 12 ar 14 1 14 1 15 1 15 1 16 1 16 1 17 3 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 6 21 1 22 7 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 FDBF06535 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.6020 1.0410 -4.1180 C.3 1 UNK 0.0654 2 O -1.7000 0.2960 -4.9390 O.3 1 UNK -0.3812 3 C1 -2.1640 0.0910 -6.2750 C.3 1 UNK 0.0365 4 N -1.9180 -0.1150 -2.0750 N.am 1 UNK -0.3131 5 C2 -1.0880 -1.0540 -2.5710 C.2 1 UNK 0.2002 6 O1 -0.3370 -0.7790 -3.4830 O.2 1 UNK -0.2795 7 C3 -2.0060 1.1980 -2.7180 C.3 1 UNK 0.0434 8 C4 -0.6080 1.8090 -2.8240 C.3 1 UNK -0.0445 9 H -3.5356 0.5223 -4.0521 H 1 UNK 0.0578 10 H1 -2.7606 2.0076 -4.5486 H 1 UNK 0.0578 11 H2 -1.4369 -0.4714 -6.8227 H 1 UNK 0.0523 12 H3 -2.3140 1.0381 -6.7498 H 1 UNK 0.0523 13 H4 -3.0885 -0.4472 -6.2528 H 1 UNK 0.0523 14 H5 -2.4651 -0.3117 -1.2805 H 1 UNK 0.1488 15 H6 -1.0914 -2.0069 -2.1749 H 1 UNK 0.1251 16 H7 -2.6318 1.8399 -2.1339 H 1 UNK 0.0518 17 H8 0.0183 1.1674 -3.4080 H 1 UNK 0.0248 18 H9 -0.1915 1.9188 -1.8445 H 1 UNK 0.0248 19 H10 -0.6727 2.7682 -3.2937 H 1 UNK 0.0248 @BOND 1 3 2 1 2 2 1 1 3 1 7 1 4 6 5 2 5 8 7 1 6 7 4 1 7 5 4 am 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 5 15 1 15 7 16 1 16 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF06536 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0920 -2.4450 -1.9930 C.3 1 UNK 0.0989 2 Cl 0.1180 -3.4610 -2.8620 Cl 1 UNK -0.1156 3 C1 -2.6020 1.0410 -4.1180 C.3 1 UNK -0.0469 4 N -1.9180 -0.1150 -2.0750 N.am 1 UNK -0.3120 5 C2 -1.0880 -1.0540 -2.5710 C.2 1 UNK 0.2279 6 O -0.3370 -0.7790 -3.4830 O.2 1 UNK -0.2745 7 C3 -2.0060 1.1980 -2.7180 C.3 1 UNK 0.0175 8 C4 -0.6080 1.8090 -2.8240 C.3 1 UNK -0.0469 9 H -0.8397 -2.4002 -0.9541 H 1 UNK 0.0525 10 H1 -2.0653 -2.8751 -2.1056 H 1 UNK 0.0525 11 H2 -2.6663 2.0002 -4.5879 H 1 UNK 0.0247 12 H3 -3.5803 0.6141 -4.0434 H 1 UNK 0.0247 13 H4 -1.9763 0.3990 -4.7021 H 1 UNK 0.0247 14 H5 -2.4651 -0.3117 -1.2805 H 1 UNK 0.1490 15 H6 -2.6318 1.8399 -2.1339 H 1 UNK 0.0493 16 H7 0.0183 1.1674 -3.4080 H 1 UNK 0.0247 17 H8 -0.1915 1.9188 -1.8445 H 1 UNK 0.0247 18 H9 -0.6727 2.7682 -3.2937 H 1 UNK 0.0247 @BOND 1 3 7 1 2 6 5 2 3 2 1 1 4 8 7 1 5 7 4 1 6 5 4 am 7 5 1 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 7 15 1 15 8 16 1 16 8 17 1 17 8 18 1 @MOLECULE FDBF06537 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1680 -0.2060 0.3260 C.ar 1 UNK -0.0615 2 C1 -2.6950 -0.3950 -0.9450 C.ar 1 UNK -0.0588 3 C2 -3.9910 -0.8720 -1.0930 C.ar 1 UNK -0.0504 4 C3 -4.7550 -1.1460 0.0240 C.ar 1 UNK -0.0588 5 C4 -4.2300 -0.9520 1.2880 C.ar 1 UNK -0.0615 6 C5 -2.9380 -0.4820 1.4390 C.ar 1 UNK -0.0617 7 C6 -4.5640 -1.0830 -2.4700 C.3 1 UNK -0.0397 8 H -1.2024 0.1402 0.4387 H 1 UNK 0.0618 9 H1 -2.1246 -0.1814 -1.7781 H 1 UNK 0.0620 10 H2 -5.7196 -1.4962 -0.0849 H 1 UNK 0.0620 11 H3 -4.8034 -1.1583 2.1209 H 1 UNK 0.0618 12 H4 -2.5490 -0.3374 2.3839 H 1 UNK 0.0618 13 H5 -3.8323 -0.8197 -3.2050 H 1 UNK 0.0278 14 H6 -5.4309 -0.4682 -2.5936 H 1 UNK 0.0278 15 H7 -4.8358 -2.1110 -2.5895 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 1 8 1 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 @MOLECULE FDBF06538 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8470 -0.4240 -1.4860 C.ar 1 UNK -0.0603 2 C1 2.2210 -0.5770 -1.4770 C.ar 1 UNK -0.0427 3 C2 2.8900 -0.9110 -2.6380 C.ar 1 UNK 0.0512 4 C3 2.1740 -1.0840 -3.8280 C.ar 1 UNK 0.0325 5 C4 0.7840 -0.9220 -3.8280 C.ar 1 UNK -0.0501 6 C5 0.1320 -0.5940 -2.6600 C.ar 1 UNK -0.0610 7 Cl 4.6150 -1.1100 -2.6230 Cl 1 UNK -0.0828 8 C6 2.8780 -1.4350 -5.0700 C.2 1 UNK 0.1516 9 O 4.0820 -1.5750 -5.0660 O.2 1 UNK -0.2957 10 H 0.3516 -0.1819 -0.6136 H 1 UNK 0.0618 11 H1 2.7481 -0.4412 -0.6002 H 1 UNK 0.0632 12 H2 0.2487 -1.0480 -4.7012 H 1 UNK 0.0625 13 H3 -0.8931 -0.4745 -2.6596 H 1 UNK 0.0618 14 H4 2.3469 -1.5622 -5.9456 H 1 UNK 0.1082 @BOND 1 8 9 2 2 8 4 1 3 4 5 ar 4 4 3 ar 5 5 6 ar 6 6 1 ar 7 3 7 1 8 3 2 ar 9 1 2 ar 10 1 10 1 11 2 11 1 12 5 12 1 13 6 13 1 14 8 14 1 @MOLECULE FDBF06539 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8470 -0.4240 -1.4860 C.ar 1 UNK 0.0893 2 C1 2.2210 -0.5770 -1.4770 C.ar 1 UNK -0.0179 3 C2 2.8900 -0.9110 -2.6380 C.ar 1 UNK 0.0530 4 C3 2.1740 -1.0840 -3.8280 C.ar 1 UNK 0.0326 5 C4 0.7840 -0.9220 -3.8280 C.ar 1 UNK -0.0483 6 C5 0.1320 -0.5940 -2.6600 C.ar 1 UNK -0.0362 7 Cl 4.6150 -1.1100 -2.6230 Cl 1 UNK -0.0828 8 C6 -0.0220 1.8100 0.0120 C.3 1 UNK 0.0596 9 S 0.0020 -0.0040 0.0020 S.O2 1 UNK -0.0058 10 O 0.8450 -0.4970 1.0350 O.2 1 UNK -0.1696 11 O1 -1.3090 -0.5190 -0.1820 O.2 1 UNK -0.1696 12 C7 2.8780 -1.4350 -5.0700 C.2 1 UNK 0.1516 13 O2 4.0820 -1.5750 -5.0660 O.2 1 UNK -0.2957 14 H 2.7481 -0.4412 -0.6002 H 1 UNK 0.0651 15 H1 0.2487 -1.0480 -4.7012 H 1 UNK 0.0625 16 H2 -0.8931 -0.4745 -2.6596 H 1 UNK 0.0637 17 H3 -0.6605 2.1626 -0.7709 H 1 UNK 0.0468 18 H4 0.9698 2.1807 -0.1425 H 1 UNK 0.0468 19 H5 -0.3894 2.1566 0.9553 H 1 UNK 0.0468 20 H6 2.3469 -1.5622 -5.9456 H 1 UNK 0.1082 @BOND 1 12 13 2 2 12 4 1 3 4 5 ar 4 4 3 ar 5 5 6 ar 6 6 1 ar 7 3 7 1 8 3 2 ar 9 1 2 ar 10 1 9 1 11 11 9 2 12 9 8 1 13 9 10 2 14 2 14 1 15 5 15 1 16 6 16 1 17 8 17 1 18 8 18 1 19 8 19 1 20 12 20 1 @MOLECULE FDBF06540 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0363 -0.2336 0.0988 C.3 1 UNK -0.0496 2 C1 2.5364 -0.0306 -0.0093 C.3 1 UNK 0.0062 3 N 2.8568 1.2283 -0.6470 N.am 1 UNK -0.3442 4 C2 2.9363 2.4170 0.0224 C.2 1 UNK 0.0346 5 S 3.1780 3.8441 -0.7946 S.2 1 UNK -0.0442 6 H 0.8140 -1.1961 0.5694 H 1 UNK 0.0245 7 H1 0.5677 -0.2180 -0.8908 H 1 UNK 0.0245 8 H2 0.5735 0.5570 0.6988 H 1 UNK 0.0245 9 H3 2.9871 -0.8267 -0.6099 H 1 UNK 0.0458 10 H4 2.9877 -0.0470 0.9884 H 1 UNK 0.0458 11 H5 2.9074 1.2732 -1.6600 H 1 UNK 0.1460 12 H6 2.8343 2.3288 1.1160 H 1 UNK 0.0861 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 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 @MOLECULE FDBF06541 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6020 -0.8240 0.1850 C.3 1 UNK -0.0296 2 C1 5.5620 -0.6290 -0.9610 C.2 1 UNK 0.0084 3 C2 6.3730 0.4020 -0.9680 C.2 1 UNK -0.0846 4 Cl 5.5930 -1.7680 -2.2710 Cl 1 UNK -0.0891 5 H 4.0253 -1.7101 0.0203 H 1 UNK 0.0286 6 H1 3.9479 0.0203 0.2500 H 1 UNK 0.0286 7 H2 5.1515 -0.9206 1.0981 H 1 UNK 0.0286 8 H3 7.0304 0.5361 -1.7521 H 1 UNK 0.0546 9 H4 6.3536 1.0790 -0.1894 H 1 UNK 0.0546 @BOND 1 4 2 1 2 3 2 2 3 2 1 1 4 1 5 1 5 1 6 1 6 1 7 1 7 3 8 1 8 3 9 1 @MOLECULE FDBF06542 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0244 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0340 3 N 0.7110 -0.4890 1.1890 N.4 1 UNK 0.2421 4 C2 2.0420 -0.6960 1.1420 C.3 1 UNK 0.0127 5 S 2.8700 -1.2630 2.5290 S.3 1 UNK -0.1291 6 C3 -0.0280 -0.7500 2.4270 C.3 1 UNK -0.0340 7 C4 -0.5110 -2.2020 2.4370 C.3 1 UNK -0.0244 8 H -0.5368 1.8801 -0.8568 H 1 UNK 0.0281 9 H1 0.9848 1.8965 0.0021 H 1 UNK 0.0281 10 H2 -0.5197 1.8712 0.8904 H 1 UNK 0.0281 11 H3 0.5027 -0.3492 -0.8784 H 1 UNK 0.0812 12 H4 -1.0018 -0.3745 0.0099 H 1 UNK 0.0812 13 H5 1.4414 0.2198 1.2558 H 1 UNK 0.2042 14 H6 2.4905 0.2380 0.8749 H 1 UNK 0.0935 15 H7 2.1406 -1.5053 0.4490 H 1 UNK 0.0935 16 H8 2.8215 -0.3165 3.5044 H 1 UNK 0.1067 17 H9 -0.8709 -0.0934 2.4843 H 1 UNK 0.0812 18 H10 0.6131 -0.5819 3.2670 H 1 UNK 0.0812 19 H11 -1.1522 -2.3704 1.5971 H 1 UNK 0.0281 20 H12 -1.0504 -2.3922 3.3413 H 1 UNK 0.0281 21 H13 0.3319 -2.8587 2.3796 H 1 UNK 0.0281 @BOND 1 2 1 1 2 2 3 1 3 4 3 1 4 4 5 1 5 3 6 1 6 6 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 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 FDBF06543 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6020 -0.8240 0.1850 C.3 1 UNK 0.0259 2 C1 5.5620 -0.6290 -0.9610 C.2 1 UNK 0.0210 3 C2 6.3730 0.4020 -0.9680 C.2 1 UNK -0.0836 4 Cl 5.5930 -1.7680 -2.2710 Cl 1 UNK -0.0880 5 S 2.9300 -0.3820 -0.3470 S.3 1 UNK -0.1727 6 H 4.8925 -0.1995 1.0039 H 1 UNK 0.0431 7 H1 4.6189 -1.8482 0.4941 H 1 UNK 0.0431 8 H2 7.0304 0.5361 -1.7521 H 1 UNK 0.0546 9 H3 6.3536 1.0790 -0.1894 H 1 UNK 0.0546 10 H4 2.9086 0.9198 -0.7399 H 1 UNK 0.1020 @BOND 1 4 2 1 2 3 2 2 3 2 1 1 4 5 1 1 5 1 6 1 6 1 7 1 7 3 8 1 8 3 9 1 9 5 10 1 @MOLECULE FDBF06545 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.4630 -5.5520 -2.9660 N.pl3 1 UNK -0.2195 2 S 3.7360 -5.5040 -1.9080 S.O2 1 UNK 0.0403 3 O 4.7400 -6.2930 -2.5310 O.2 1 UNK -0.1555 4 O1 3.9390 -4.1180 -1.6670 O.2 1 UNK -0.1555 5 C 3.1160 -6.3260 -0.4150 C.3 1 UNK 0.0736 6 C1 0.0160 -3.2060 -1.5330 C.ar 1 UNK -0.0415 7 C2 -1.1770 -3.7960 -1.9360 C.ar 1 UNK 0.0425 8 C3 -1.1570 -4.9580 -2.6850 C.ar 1 UNK -0.0232 9 C4 0.0490 -5.5430 -3.0250 C.ar 1 UNK 0.0646 10 C5 1.2440 -4.9600 -2.6200 C.ar 1 UNK 0.0660 11 C6 1.2270 -3.7910 -1.8740 C.ar 1 UNK -0.0365 12 Cl 0.0690 -7.0050 -3.9600 Cl 1 UNK -0.0815 13 Cl1 -2.6920 -3.0640 -1.5100 Cl 1 UNK -0.0835 14 H 2.5642 -5.9971 -3.8383 H 1 UNK 0.1733 15 H1 2.9696 -7.3668 -0.6156 H 1 UNK 0.0482 16 H2 2.1856 -5.8843 -0.1249 H 1 UNK 0.0482 17 H3 3.8271 -6.2119 0.3764 H 1 UNK 0.0482 18 H4 0.0006 -2.3342 -0.9810 H 1 UNK 0.0633 19 H5 -2.0433 -5.3893 -2.9907 H 1 UNK 0.0647 20 H6 2.1136 -3.3570 -1.5730 H 1 UNK 0.0637 @BOND 1 12 9 1 2 9 8 ar 3 9 10 ar 4 1 10 1 5 1 2 1 6 8 7 ar 7 10 11 ar 8 3 2 2 9 7 6 ar 10 7 13 1 11 2 4 2 12 2 5 1 13 11 6 ar 14 1 14 1 15 5 15 1 16 5 16 1 17 5 17 1 18 6 18 1 19 8 19 1 20 11 20 1 @MOLECULE FDBF06549 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0440 1.3280 0.0330 C.2 1 UNK -0.0981 2 C1 -0.0010 0.0030 -0.0010 C.2 1 UNK -0.0617 3 C2 1.2960 -0.6910 -0.1460 C.ar 1 UNK -0.0256 4 C3 2.2620 -0.5860 0.8550 C.ar 1 UNK -0.0546 5 C4 3.4680 -1.2410 0.7170 C.ar 1 UNK -0.0612 6 C5 3.7250 -1.9910 -0.4170 C.ar 1 UNK -0.0617 7 C6 2.7740 -2.0940 -1.4160 C.ar 1 UNK -0.0612 8 C7 1.5610 -1.4490 -1.2870 C.ar 1 UNK -0.0546 9 H -0.9496 1.8125 0.1342 H 1 UNK 0.0535 10 H1 0.8281 1.8747 -0.0418 H 1 UNK 0.0535 11 H2 -0.8731 -0.5436 0.0738 H 1 UNK 0.0618 12 H3 2.0747 -0.0194 1.6970 H 1 UNK 0.0623 13 H4 4.1799 -1.1716 1.4609 H 1 UNK 0.0618 14 H5 4.6305 -2.4758 -0.5179 H 1 UNK 0.0618 15 H6 2.9720 -2.6544 -2.2596 H 1 UNK 0.0618 16 H7 0.8517 -1.5271 -2.0325 H 1 UNK 0.0623 @BOND 1 7 8 ar 2 7 6 ar 3 8 3 ar 4 6 5 ar 5 3 2 1 6 3 4 ar 7 2 1 2 8 5 4 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 7 15 1 16 8 16 1 @MOLECULE FDBF06550 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2750 -0.7950 0.1080 C.3 1 UNK -0.0180 2 C1 -1.5050 -1.1920 1.5680 C.3 1 UNK 0.1879 3 Cl -1.4840 0.2850 2.6020 Cl 1 UNK -0.0837 4 Cl1 -3.1030 -2.0110 1.7230 Cl 1 UNK -0.0837 5 Cl2 -0.1990 -2.3160 2.0980 Cl 1 UNK -0.0837 6 H -1.2874 -1.6712 -0.5061 H 1 UNK 0.0270 7 H1 -0.3266 -0.3083 0.0159 H 1 UNK 0.0270 8 H2 -2.0502 -0.1280 -0.2066 H 1 UNK 0.0270 @BOND 1 1 2 1 2 2 4 1 3 2 5 1 4 2 3 1 5 1 6 1 6 1 7 1 7 1 8 1 @MOLECULE FDBF06551 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2750 -0.7950 0.1080 C.3 1 UNK -0.0397 2 C1 -0.0440 1.3280 0.0330 C.2 1 UNK -0.0952 3 C2 -0.0010 0.0030 -0.0010 C.2 1 UNK -0.0504 4 C3 1.2960 -0.6910 -0.1460 C.ar 1 UNK -0.0227 5 C4 2.2620 -0.5860 0.8550 C.ar 1 UNK -0.0544 6 C5 3.4680 -1.2410 0.7170 C.ar 1 UNK -0.0612 7 C6 3.7250 -1.9910 -0.4170 C.ar 1 UNK -0.0617 8 C7 2.7740 -2.0940 -1.4160 C.ar 1 UNK -0.0612 9 C8 1.5610 -1.4490 -1.2870 C.ar 1 UNK -0.0544 10 H -1.0468 -1.8394 0.0618 H 1 UNK 0.0278 11 H1 -1.9279 -0.5366 -0.6994 H 1 UNK 0.0278 12 H2 -1.7548 -0.5756 1.0389 H 1 UNK 0.0278 13 H3 0.8281 1.8747 -0.0416 H 1 UNK 0.0538 14 H4 -0.9496 1.8125 0.1341 H 1 UNK 0.0538 15 H5 2.0747 -0.0194 1.6970 H 1 UNK 0.0624 16 H6 4.1799 -1.1716 1.4609 H 1 UNK 0.0618 17 H7 4.6305 -2.4758 -0.5179 H 1 UNK 0.0618 18 H8 2.9720 -2.6544 -2.2596 H 1 UNK 0.0618 19 H9 0.8517 -1.5271 -2.0325 H 1 UNK 0.0624 @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 3 2 2 8 3 1 1 9 6 5 ar 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 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF06552 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2750 -0.7950 0.1080 C.3 1 UNK 0.0120 2 C1 -0.0440 1.3280 0.0330 C.2 1 UNK -0.1025 3 C2 -0.0010 0.0030 -0.0010 C.2 1 UNK -0.0871 4 C3 -1.5050 -1.1920 1.5680 C.3 1 UNK 0.1940 5 Cl -1.4840 0.2850 2.6020 Cl 1 UNK -0.0830 6 Cl1 -3.1030 -2.0110 1.7230 Cl 1 UNK -0.0830 7 Cl2 -0.1990 -2.3160 2.0980 Cl 1 UNK -0.0830 8 H -1.1962 -1.6766 -0.4932 H 1 UNK 0.0348 9 H1 -2.0975 -0.2023 -0.2342 H 1 UNK 0.0348 10 H2 0.8281 1.8747 -0.0416 H 1 UNK 0.0532 11 H3 -0.9496 1.8125 0.1341 H 1 UNK 0.0532 12 H4 0.9045 -0.4816 -0.1021 H 1 UNK 0.0568 @BOND 1 3 2 2 2 3 1 1 3 1 4 1 4 4 6 1 5 4 7 1 6 4 5 1 7 1 8 1 8 1 9 1 9 2 10 1 10 2 11 1 11 3 12 1 @MOLECULE FDBF06553 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0140 1.2040 0.0090 C.2 1 UNK 0.0922 2 O 0.0020 -0.0040 0.0020 O.co2 1 UNK -0.5455 3 O1 -1.1860 1.8590 0.0180 O.co2 1 UNK -0.5455 4 C1 1.2800 1.9750 0.0000 C.3 1 UNK 0.2297 5 Cl 2.6670 0.8220 -0.0190 Cl 1 UNK -0.0770 6 Cl1 1.3480 3.0210 -1.4670 Cl 1 UNK -0.0770 7 Cl2 1.3760 3.0050 1.4770 Cl 1 UNK -0.0770 @BOND 1 1 2 ar 2 1 4 1 3 1 3 ar 4 4 5 1 5 4 6 1 6 4 7 1 @MOLECULE FDBF06554 27 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2520 -0.7590 2.0290 C.3 1 UNK 0.0386 2 C1 -2.0360 -0.9010 3.5370 C.3 1 UNK -0.0518 3 C2 -3.7440 -0.5790 1.7420 C.3 1 UNK -0.0518 4 C3 -1.7450 -2.0170 1.3200 C.3 1 UNK -0.0518 5 C4 -1.0490 3.2520 0.5160 C.3 1 UNK -0.0469 6 C5 -0.8680 1.9570 -0.2780 C.3 1 UNK 0.0175 7 C6 0.5930 1.5090 -0.1970 C.3 1 UNK -0.0469 8 N -1.7300 0.9150 0.2840 N.am 1 UNK -0.3126 9 C7 -1.4950 0.4420 1.5240 C.2 1 UNK 0.2186 10 O -0.6740 0.9840 2.2340 O.2 1 UNK -0.2752 11 H -0.9925 -1.0269 3.7375 H 1 UNK 0.0239 12 H1 -2.5735 -1.7539 3.8956 H 1 UNK 0.0239 13 H2 -2.3909 -0.0216 4.0325 H 1 UNK 0.0239 14 H3 -3.8949 -0.4797 0.6874 H 1 UNK 0.0239 15 H4 -4.0989 0.3005 2.2374 H 1 UNK 0.0239 16 H5 -4.2816 -1.4319 2.1005 H 1 UNK 0.0239 17 H6 -1.8962 -1.9175 0.2654 H 1 UNK 0.0239 18 H7 -2.2828 -2.8697 1.6785 H 1 UNK 0.0239 19 H8 -0.7016 -2.1433 1.5204 H 1 UNK 0.0239 20 H9 -0.4191 4.0132 0.1052 H 1 UNK 0.0247 21 H10 -0.7840 3.0833 1.5388 H 1 UNK 0.0247 22 H11 -2.0705 3.5653 0.4593 H 1 UNK 0.0247 23 H12 -1.1332 2.1258 -1.3008 H 1 UNK 0.0493 24 H13 0.8581 1.3402 0.8258 H 1 UNK 0.0247 25 H14 1.2228 2.2703 -0.6077 H 1 UNK 0.0247 26 H15 0.7196 0.6033 -0.7524 H 1 UNK 0.0247 27 H16 -2.4812 0.5600 -0.2440 H 1 UNK 0.1490 @BOND 1 6 7 1 2 6 8 1 3 6 5 1 4 8 9 am 5 4 1 1 6 9 1 1 7 9 10 2 8 3 1 1 9 1 2 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 5 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 8 27 1 @MOLECULE FDBF06555 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2520 -0.7590 2.0290 C.3 1 UNK 0.0386 2 C1 -2.0360 -0.9010 3.5370 C.3 1 UNK -0.0518 3 C2 -3.7440 -0.5790 1.7420 C.3 1 UNK -0.0518 4 C3 -1.7450 -2.0170 1.3200 C.3 1 UNK -0.0518 5 N -1.7300 0.9150 0.2840 N.am 1 UNK -0.3179 6 C4 -1.4950 0.4420 1.5240 C.2 1 UNK 0.2182 7 O -0.6740 0.9840 2.2340 O.2 1 UNK -0.2752 8 C5 -2.8480 0.3860 -0.5010 C.3 1 UNK 0.0001 9 H -0.9925 -1.0269 3.7375 H 1 UNK 0.0239 10 H1 -2.5735 -1.7539 3.8956 H 1 UNK 0.0239 11 H2 -2.3909 -0.0216 4.0325 H 1 UNK 0.0239 12 H3 -3.8949 -0.4797 0.6874 H 1 UNK 0.0239 13 H4 -4.0989 0.3005 2.2374 H 1 UNK 0.0239 14 H5 -4.2816 -1.4319 2.1005 H 1 UNK 0.0239 15 H6 -1.8962 -1.9175 0.2654 H 1 UNK 0.0239 16 H7 -2.2828 -2.8697 1.6785 H 1 UNK 0.0239 17 H8 -0.7016 -2.1433 1.5204 H 1 UNK 0.0239 18 H9 -1.1507 1.6156 -0.0940 H 1 UNK 0.1484 19 H10 -3.3609 -0.3614 0.0676 H 1 UNK 0.0426 20 H11 -2.4752 -0.0473 -1.4055 H 1 UNK 0.0426 21 H12 -3.5245 1.1803 -0.7384 H 1 UNK 0.0426 @BOND 1 8 5 1 2 5 6 am 3 4 1 1 4 6 1 1 5 6 7 2 6 3 1 1 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 5 18 1 18 8 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF06556 30 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2520 -0.7590 2.0290 C.3 1 UNK 0.0388 2 C1 -2.0360 -0.9010 3.5370 C.3 1 UNK -0.0517 3 C2 -3.7440 -0.5790 1.7420 C.3 1 UNK -0.0517 4 C3 -1.7450 -2.0170 1.3200 C.3 1 UNK -0.0517 5 C4 -1.0490 3.2520 0.5160 C.3 1 UNK -0.0467 6 C5 -0.8680 1.9570 -0.2780 C.3 1 UNK 0.0201 7 C6 0.5930 1.5090 -0.1970 C.3 1 UNK -0.0467 8 N -1.7300 0.9150 0.2840 N.am 1 UNK -0.3016 9 C7 -1.4950 0.4420 1.5240 C.2 1 UNK 0.2209 10 O -0.6740 0.9840 2.2340 O.2 1 UNK -0.2750 11 C8 -2.8480 0.3860 -0.5010 C.3 1 UNK 0.0034 12 H -0.9925 -1.0269 3.7375 H 1 UNK 0.0239 13 H1 -2.5735 -1.7539 3.8956 H 1 UNK 0.0239 14 H2 -2.3909 -0.0216 4.0325 H 1 UNK 0.0239 15 H3 -3.8949 -0.4797 0.6874 H 1 UNK 0.0239 16 H4 -4.0989 0.3005 2.2374 H 1 UNK 0.0239 17 H5 -4.2816 -1.4319 2.1005 H 1 UNK 0.0239 18 H6 -1.8962 -1.9175 0.2654 H 1 UNK 0.0239 19 H7 -2.2828 -2.8697 1.6785 H 1 UNK 0.0239 20 H8 -0.7016 -2.1433 1.5204 H 1 UNK 0.0239 21 H9 -0.4191 4.0132 0.1052 H 1 UNK 0.0247 22 H10 -0.7840 3.0833 1.5388 H 1 UNK 0.0247 23 H11 -2.0705 3.5653 0.4593 H 1 UNK 0.0247 24 H12 -1.1332 2.1258 -1.3008 H 1 UNK 0.0495 25 H13 0.8581 1.3402 0.8258 H 1 UNK 0.0247 26 H14 1.2228 2.2703 -0.6077 H 1 UNK 0.0247 27 H15 0.7196 0.6033 -0.7524 H 1 UNK 0.0247 28 H16 -2.8795 0.8758 -1.4518 H 1 UNK 0.0429 29 H17 -3.7652 0.5617 0.0213 H 1 UNK 0.0429 30 H18 -2.7159 -0.6659 -0.6459 H 1 UNK 0.0429 @BOND 1 11 8 1 2 6 7 1 3 6 8 1 4 6 5 1 5 8 9 am 6 4 1 1 7 9 1 1 8 9 10 2 9 3 1 1 10 1 2 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 5 23 1 23 6 24 1 24 7 25 1 25 7 26 1 26 7 27 1 27 11 28 1 28 11 29 1 29 11 30 1 @MOLECULE FDBF06557 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2520 -0.7590 2.0290 C.3 1 UNK 0.0386 2 C1 -2.0360 -0.9010 3.5370 C.3 1 UNK -0.0518 3 C2 -3.7440 -0.5790 1.7420 C.3 1 UNK -0.0518 4 C3 -1.7450 -2.0170 1.3200 C.3 1 UNK -0.0518 5 N -1.7300 0.9150 0.2840 N.am 1 UNK -0.3108 6 C4 -1.4950 0.4420 1.5240 C.2 1 UNK 0.2187 7 O -0.6740 0.9840 2.2340 O.2 1 UNK -0.2752 8 C5 -2.8480 0.3860 -0.5010 C.3 1 UNK 0.0368 9 C6 -2.3730 -0.7780 -1.3310 C.ar 1 UNK -0.0303 10 C7 -2.7210 -2.0680 -0.9760 C.ar 1 UNK -0.0571 11 C8 -2.2880 -3.1360 -1.7390 C.ar 1 UNK -0.0615 12 C9 -1.5000 -2.9150 -2.8530 C.ar 1 UNK -0.0617 13 C10 -1.1470 -1.6260 -3.2050 C.ar 1 UNK -0.0615 14 C11 -1.5830 -0.5570 -2.4440 C.ar 1 UNK -0.0571 15 H -0.9925 -1.0269 3.7375 H 1 UNK 0.0239 16 H1 -2.5735 -1.7539 3.8956 H 1 UNK 0.0239 17 H2 -2.3909 -0.0216 4.0325 H 1 UNK 0.0239 18 H3 -3.8949 -0.4797 0.6874 H 1 UNK 0.0239 19 H4 -4.0989 0.3005 2.2374 H 1 UNK 0.0239 20 H5 -4.2816 -1.4319 2.1005 H 1 UNK 0.0239 21 H6 -1.8962 -1.9175 0.2654 H 1 UNK 0.0239 22 H7 -2.2828 -2.8697 1.6785 H 1 UNK 0.0239 23 H8 -0.7016 -2.1433 1.5204 H 1 UNK 0.0239 24 H9 -1.1507 1.6156 -0.0940 H 1 UNK 0.1490 25 H10 -3.6245 0.0600 0.1591 H 1 UNK 0.0512 26 H11 -3.2256 1.1525 -1.1450 H 1 UNK 0.0512 27 H12 -3.3043 -2.2336 -0.1409 H 1 UNK 0.0621 28 H13 -2.5530 -4.0984 -1.4770 H 1 UNK 0.0618 29 H14 -1.1753 -3.7125 -3.4218 H 1 UNK 0.0618 30 H15 -0.5578 -1.4613 -4.0361 H 1 UNK 0.0618 31 H16 -1.3189 0.4054 -2.7067 H 1 UNK 0.0621 @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 5 1 9 5 6 am 10 4 1 1 11 6 1 1 12 6 7 2 13 3 1 1 14 1 2 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 4 21 1 22 4 22 1 23 4 23 1 24 5 24 1 25 8 25 1 26 8 26 1 27 10 27 1 28 11 28 1 29 12 29 1 30 13 30 1 31 14 31 1 @MOLECULE FDBF06558 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7030 -0.1670 -2.6100 C.3 1 UNK -0.0387 2 C1 -4.6600 -1.3600 -2.6320 C.3 1 UNK 0.0560 3 O -4.5880 -2.0330 -3.8980 O.3 1 UNK -0.3768 4 C2 -5.8880 -2.5000 -4.2790 C.3 1 UNK 0.0481 5 C3 -6.8820 -2.0540 -3.1850 C.3 1 UNK -0.0271 6 C4 -6.1270 -0.8750 -2.5140 C.3 1 UNK -0.0248 7 H -2.6951 -0.5167 -2.6922 H 1 UNK 0.0254 8 H1 -3.8211 0.3681 -1.6909 H 1 UNK 0.0254 9 H2 -3.9234 0.4822 -3.4315 H 1 UNK 0.0254 10 H3 -4.3823 -1.9999 -1.8207 H 1 UNK 0.0593 11 H4 -5.8845 -3.5672 -4.3559 H 1 UNK 0.0560 12 H5 -6.1689 -2.0970 -5.2296 H 1 UNK 0.0560 13 H6 -7.0688 -2.8425 -2.4862 H 1 UNK 0.0288 14 H7 -7.8456 -1.7854 -3.5649 H 1 UNK 0.0288 15 H8 -6.4193 -0.7516 -1.4921 H 1 UNK 0.0291 16 H9 -6.3137 0.0797 -2.9596 H 1 UNK 0.0291 @BOND 1 4 3 1 2 4 5 1 3 3 2 1 4 5 6 1 5 2 1 1 6 2 6 1 7 1 7 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 5 14 1 15 6 15 1 16 6 16 1 @MOLECULE FDBF06559 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3550 -0.6360 -2.6680 O.3 1 UNK -0.3925 2 C -3.7030 -0.1670 -2.6100 C.3 1 UNK 0.0704 3 C1 -4.6600 -1.3600 -2.6320 C.3 1 UNK 0.0817 4 O1 -4.5880 -2.0330 -3.8980 O.3 1 UNK -0.3743 5 C2 -5.8880 -2.5000 -4.2790 C.3 1 UNK 0.0482 6 C3 -6.8820 -2.0540 -3.1850 C.3 1 UNK -0.0270 7 C4 -6.1270 -0.8750 -2.5140 C.3 1 UNK -0.0224 8 H -1.7485 0.1208 -2.6540 H 1 UNK 0.2095 9 H1 -3.8982 0.4623 -3.4531 H 1 UNK 0.0583 10 H2 -3.8481 0.3897 -1.7078 H 1 UNK 0.0583 11 H3 -4.3823 -1.9999 -1.8207 H 1 UNK 0.0619 12 H4 -5.8845 -3.5672 -4.3559 H 1 UNK 0.0560 13 H5 -6.1689 -2.0970 -5.2296 H 1 UNK 0.0560 14 H6 -7.0688 -2.8425 -2.4862 H 1 UNK 0.0288 15 H7 -7.8456 -1.7854 -3.5649 H 1 UNK 0.0288 16 H8 -6.4193 -0.7516 -1.4921 H 1 UNK 0.0292 17 H9 -6.3137 0.0797 -2.9596 H 1 UNK 0.0292 @BOND 1 5 4 1 2 5 6 1 3 4 3 1 4 6 7 1 5 1 2 1 6 3 2 1 7 3 7 1 8 1 8 1 9 2 9 1 10 2 10 1 11 3 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 FDBF06560 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0590 1.8680 -0.0590 C.3 1 UNK 0.0596 2 S 0.0290 0.0570 -0.0030 S.O2 1 UNK -0.0056 3 O 0.9920 -0.3670 0.9510 O.2 1 UNK -0.1696 4 O1 -1.2760 -0.5060 -0.0270 O.2 1 UNK -0.1696 5 C1 0.7260 -0.3980 -1.5560 C.ar 1 UNK 0.0921 6 C2 0.0030 -0.2020 -2.7190 C.ar 1 UNK -0.0074 7 C3 0.5440 -0.5510 -3.9400 C.ar 1 UNK 0.0457 8 C4 1.8250 -1.1150 -3.9970 C.ar 1 UNK -0.0430 9 C5 2.5460 -1.3140 -2.8150 C.ar 1 UNK -0.0586 10 C6 1.9930 -0.9550 -1.6050 C.ar 1 UNK -0.0365 11 Cl -0.3610 -0.2980 -5.3990 Cl 1 UNK -0.0832 12 C7 -1.3750 0.4040 -2.6530 C.3 1 UNK -0.0365 13 H -0.7886 2.1674 -0.7821 H 1 UNK 0.0468 14 H1 0.8971 2.2633 -0.3322 H 1 UNK 0.0468 15 H2 -0.3374 2.2415 0.9043 H 1 UNK 0.0468 16 H3 2.2344 -1.3822 -4.9059 H 1 UNK 0.0632 17 H4 3.4903 -1.7289 -2.8491 H 1 UNK 0.0619 18 H5 2.5246 -1.1016 -0.7327 H 1 UNK 0.0637 19 H6 -1.7792 0.4792 -3.6408 H 1 UNK 0.0279 20 H7 -1.3152 1.3793 -2.2169 H 1 UNK 0.0279 21 H8 -2.0091 -0.2161 -2.0544 H 1 UNK 0.0279 @BOND 1 11 7 1 2 8 7 ar 3 8 9 ar 4 7 6 ar 5 9 10 ar 6 6 12 1 7 6 5 ar 8 10 5 ar 9 5 2 1 10 1 2 1 11 4 2 2 12 2 3 2 13 1 13 1 14 1 14 1 15 1 15 1 16 8 16 1 17 9 17 1 18 10 18 1 19 12 19 1 20 12 20 1 21 12 21 1 @MOLECULE FDBF06561 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0590 1.8680 -0.0590 C.3 1 UNK 0.0596 2 S 0.0290 0.0570 -0.0030 S.O2 1 UNK -0.0056 3 O 0.9920 -0.3670 0.9510 O.2 1 UNK -0.1696 4 O1 -1.2760 -0.5060 -0.0270 O.2 1 UNK -0.1696 5 C1 0.7260 -0.3980 -1.5560 C.ar 1 UNK 0.0922 6 C2 0.0030 -0.2020 -2.7190 C.ar 1 UNK -0.0067 7 C3 0.5440 -0.5510 -3.9400 C.ar 1 UNK 0.0559 8 C4 1.8250 -1.1150 -3.9970 C.ar 1 UNK 0.0328 9 C5 2.5460 -1.3140 -2.8150 C.ar 1 UNK -0.0483 10 C6 1.9930 -0.9550 -1.6050 C.ar 1 UNK -0.0359 11 Cl -0.3610 -0.2980 -5.3990 Cl 1 UNK -0.0825 12 C7 -1.3750 0.4040 -2.6530 C.3 1 UNK -0.0365 13 C8 2.4080 -1.4940 -5.2930 C.2 1 UNK 0.1516 14 O2 1.7800 -1.3200 -6.3150 O.2 1 UNK -0.2957 15 H -0.7886 2.1674 -0.7821 H 1 UNK 0.0468 16 H1 0.8971 2.2633 -0.3322 H 1 UNK 0.0468 17 H2 -0.3374 2.2415 0.9043 H 1 UNK 0.0468 18 H3 3.4903 -1.7289 -2.8491 H 1 UNK 0.0625 19 H4 2.5246 -1.1016 -0.7327 H 1 UNK 0.0637 20 H5 -1.7792 0.4792 -3.6408 H 1 UNK 0.0279 21 H6 -1.3152 1.3793 -2.2169 H 1 UNK 0.0279 22 H7 -2.0091 -0.2161 -2.0544 H 1 UNK 0.0279 23 H8 3.3524 -1.9083 -5.3322 H 1 UNK 0.1082 @BOND 1 14 13 2 2 11 7 1 3 13 8 1 4 8 7 ar 5 8 9 ar 6 7 6 ar 7 9 10 ar 8 6 12 1 9 6 5 ar 10 10 5 ar 11 5 2 1 12 1 2 1 13 4 2 2 14 2 3 2 15 1 15 1 16 1 16 1 17 1 17 1 18 9 18 1 19 10 19 1 20 12 20 1 21 12 21 1 22 12 22 1 23 13 23 1 @MOLECULE FDBF06562 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7260 -0.3980 -1.5560 C.ar 1 UNK -0.0550 2 C1 0.0030 -0.2020 -2.7190 C.ar 1 UNK -0.0032 3 C2 0.5440 -0.5510 -3.9400 C.ar 1 UNK 0.0565 4 C3 1.8250 -1.1150 -3.9970 C.ar 1 UNK 0.0328 5 C4 2.5460 -1.3140 -2.8150 C.ar 1 UNK -0.0501 6 C5 1.9930 -0.9550 -1.6050 C.ar 1 UNK -0.0607 7 Cl -0.3610 -0.2980 -5.3990 Cl 1 UNK -0.0825 8 C6 -1.3750 0.4040 -2.6530 C.3 1 UNK 0.0706 9 O -2.3550 -0.6360 -2.6680 O.3 1 UNK -0.3904 10 C7 2.4080 -1.4940 -5.2930 C.2 1 UNK 0.1516 11 O1 1.7800 -1.3200 -6.3150 O.2 1 UNK -0.2957 12 H 0.3190 -0.1277 -0.6470 H 1 UNK 0.0621 13 H1 3.4903 -1.7289 -2.8491 H 1 UNK 0.0625 14 H2 2.5246 -1.1016 -0.7327 H 1 UNK 0.0618 15 H3 -1.5231 1.0455 -3.4964 H 1 UNK 0.0608 16 H4 -1.4717 0.9717 -1.7512 H 1 UNK 0.0608 17 H5 -2.2676 -1.1508 -3.4854 H 1 UNK 0.2098 18 H6 3.3524 -1.9083 -5.3322 H 1 UNK 0.1082 @BOND 1 11 10 2 2 7 3 1 3 10 4 1 4 4 3 ar 5 4 5 ar 6 3 2 ar 7 5 6 ar 8 2 8 1 9 2 1 ar 10 9 8 1 11 6 1 ar 12 1 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 10 18 1 @MOLECULE FDBF06563 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3750 0.4040 -2.6530 C.3 1 UNK 0.0366 2 O -2.3550 -0.6360 -2.6680 O.3 1 UNK -0.3804 3 C1 -3.7030 -0.1670 -2.6100 C.3 1 UNK 0.0735 4 C2 -4.6600 -1.3600 -2.6320 C.3 1 UNK 0.0820 5 O1 -4.5880 -2.0330 -3.8980 O.3 1 UNK -0.3743 6 C3 -5.8880 -2.5000 -4.2790 C.3 1 UNK 0.0482 7 C4 -6.8820 -2.0540 -3.1850 C.3 1 UNK -0.0270 8 C5 -6.1270 -0.8750 -2.5140 C.3 1 UNK -0.0224 9 H -0.3967 -0.0271 -2.6988 H 1 UNK 0.0524 10 H1 -1.4723 0.9728 -1.7519 H 1 UNK 0.0524 11 H2 -1.5222 1.0450 -3.4970 H 1 UNK 0.0524 12 H3 -3.8982 0.4623 -3.4531 H 1 UNK 0.0585 13 H4 -3.8481 0.3897 -1.7078 H 1 UNK 0.0585 14 H5 -4.3823 -1.9999 -1.8207 H 1 UNK 0.0619 15 H6 -5.8845 -3.5672 -4.3559 H 1 UNK 0.0560 16 H7 -6.1689 -2.0970 -5.2296 H 1 UNK 0.0560 17 H8 -7.0688 -2.8425 -2.4862 H 1 UNK 0.0288 18 H9 -7.8456 -1.7854 -3.5649 H 1 UNK 0.0288 19 H10 -6.4193 -0.7516 -1.4921 H 1 UNK 0.0292 20 H11 -6.3137 0.0797 -2.9596 H 1 UNK 0.0292 @BOND 1 6 5 1 2 6 7 1 3 5 4 1 4 7 8 1 5 2 1 1 6 2 3 1 7 4 3 1 8 4 8 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 6 15 1 16 6 16 1 17 7 17 1 18 7 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF06564 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0590 1.8680 -0.0590 C.3 1 UNK 0.0596 2 S 0.0290 0.0570 -0.0030 S.O2 1 UNK -0.0055 3 O 0.9920 -0.3670 0.9510 O.2 1 UNK -0.1696 4 O1 -1.2760 -0.5060 -0.0270 O.2 1 UNK -0.1696 5 C1 0.7260 -0.3980 -1.5560 C.ar 1 UNK 0.0946 6 C2 0.0030 -0.2020 -2.7190 C.ar 1 UNK 0.0209 7 C3 0.5440 -0.5510 -3.9400 C.ar 1 UNK 0.0481 8 C4 1.8250 -1.1150 -3.9970 C.ar 1 UNK -0.0429 9 C5 2.5460 -1.3140 -2.8150 C.ar 1 UNK -0.0586 10 C6 1.9930 -0.9550 -1.6050 C.ar 1 UNK -0.0365 11 Cl -0.3610 -0.2980 -5.3990 Cl 1 UNK -0.0831 12 C7 -1.3750 0.4040 -2.6530 C.3 1 UNK 0.0724 13 O2 -2.3550 -0.6360 -2.6680 O.3 1 UNK -0.3903 14 H -0.7886 2.1674 -0.7821 H 1 UNK 0.0468 15 H1 0.8971 2.2633 -0.3322 H 1 UNK 0.0468 16 H2 -0.3374 2.2415 0.9043 H 1 UNK 0.0468 17 H3 2.2344 -1.3822 -4.9059 H 1 UNK 0.0632 18 H4 3.4903 -1.7289 -2.8491 H 1 UNK 0.0619 19 H5 2.5246 -1.1016 -0.7327 H 1 UNK 0.0637 20 H6 -1.5231 1.0455 -3.4964 H 1 UNK 0.0608 21 H7 -1.4717 0.9717 -1.7512 H 1 UNK 0.0608 22 H8 -2.2676 -1.1508 -3.4854 H 1 UNK 0.2098 @BOND 1 11 7 1 2 8 7 ar 3 8 9 ar 4 7 6 ar 5 9 10 ar 6 6 12 1 7 6 5 ar 8 13 12 1 9 10 5 ar 10 5 2 1 11 1 2 1 12 4 2 2 13 2 3 2 14 1 14 1 15 1 15 1 16 1 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 12 20 1 21 12 21 1 22 13 22 1 @MOLECULE FDBF06565 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0590 1.8680 -0.0590 C.3 1 UNK 0.0596 2 S 0.0290 0.0570 -0.0030 S.O2 1 UNK -0.0055 3 O 0.9920 -0.3670 0.9510 O.2 1 UNK -0.1696 4 O1 -1.2760 -0.5060 -0.0270 O.2 1 UNK -0.1696 5 C1 0.7260 -0.3980 -1.5560 C.ar 1 UNK 0.0946 6 C2 0.0030 -0.2020 -2.7190 C.ar 1 UNK 0.0211 7 C3 0.5440 -0.5510 -3.9400 C.ar 1 UNK 0.0481 8 C4 1.8250 -1.1150 -3.9970 C.ar 1 UNK -0.0429 9 C5 2.5460 -1.3140 -2.8150 C.ar 1 UNK -0.0586 10 C6 1.9930 -0.9550 -1.6050 C.ar 1 UNK -0.0365 11 Cl -0.3610 -0.2980 -5.3990 Cl 1 UNK -0.0831 12 C7 -1.3750 0.4040 -2.6530 C.3 1 UNK 0.0755 13 O2 -2.3550 -0.6360 -2.6680 O.3 1 UNK -0.3783 14 C8 -3.7030 -0.1670 -2.6100 C.3 1 UNK 0.0369 15 H -0.7886 2.1674 -0.7821 H 1 UNK 0.0468 16 H1 0.8971 2.2633 -0.3322 H 1 UNK 0.0468 17 H2 -0.3374 2.2415 0.9043 H 1 UNK 0.0468 18 H3 2.2344 -1.3822 -4.9059 H 1 UNK 0.0632 19 H4 3.4903 -1.7289 -2.8491 H 1 UNK 0.0619 20 H5 2.5246 -1.1016 -0.7327 H 1 UNK 0.0637 21 H6 -1.5231 1.0455 -3.4964 H 1 UNK 0.0611 22 H7 -1.4717 0.9717 -1.7512 H 1 UNK 0.0611 23 H8 -4.3721 -1.0019 -2.6254 H 1 UNK 0.0524 24 H9 -3.8983 0.4622 -3.4531 H 1 UNK 0.0524 25 H10 -3.8484 0.3900 -1.7080 H 1 UNK 0.0524 @BOND 1 11 7 1 2 8 7 ar 3 8 9 ar 4 7 6 ar 5 9 10 ar 6 6 12 1 7 6 5 ar 8 13 12 1 9 13 14 1 10 10 5 ar 11 5 2 1 12 1 2 1 13 4 2 2 14 2 3 2 15 1 15 1 16 1 16 1 17 1 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 12 21 1 22 12 22 1 23 14 23 1 24 14 24 1 25 14 25 1 @MOLECULE FDBF06566 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7260 -0.3980 -1.5560 C.ar 1 UNK -0.0550 2 C1 0.0030 -0.2020 -2.7190 C.ar 1 UNK -0.0030 3 C2 0.5440 -0.5510 -3.9400 C.ar 1 UNK 0.0565 4 C3 1.8250 -1.1150 -3.9970 C.ar 1 UNK 0.0328 5 C4 2.5460 -1.3140 -2.8150 C.ar 1 UNK -0.0501 6 C5 1.9930 -0.9550 -1.6050 C.ar 1 UNK -0.0607 7 Cl -0.3610 -0.2980 -5.3990 Cl 1 UNK -0.0825 8 C6 -1.3750 0.4040 -2.6530 C.3 1 UNK 0.0737 9 O -2.3550 -0.6360 -2.6680 O.3 1 UNK -0.3784 10 C7 -3.7030 -0.1670 -2.6100 C.3 1 UNK 0.0369 11 C8 2.4080 -1.4940 -5.2930 C.2 1 UNK 0.1516 12 O1 1.7800 -1.3200 -6.3150 O.2 1 UNK -0.2957 13 H 0.3190 -0.1277 -0.6470 H 1 UNK 0.0621 14 H1 3.4903 -1.7289 -2.8491 H 1 UNK 0.0625 15 H2 2.5246 -1.1016 -0.7327 H 1 UNK 0.0618 16 H3 -1.5231 1.0455 -3.4964 H 1 UNK 0.0610 17 H4 -1.4717 0.9717 -1.7512 H 1 UNK 0.0610 18 H5 -4.3721 -1.0019 -2.6254 H 1 UNK 0.0524 19 H6 -3.8983 0.4622 -3.4531 H 1 UNK 0.0524 20 H7 -3.8484 0.3900 -1.7080 H 1 UNK 0.0524 21 H8 3.3524 -1.9083 -5.3322 H 1 UNK 0.1082 @BOND 1 12 11 2 2 7 3 1 3 11 4 1 4 4 3 ar 5 4 5 ar 6 3 2 ar 7 5 6 ar 8 2 8 1 9 2 1 ar 10 9 8 1 11 9 10 1 12 6 1 ar 13 1 13 1 14 5 14 1 15 6 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 @MOLECULE FDBF06567 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.3550 -0.6360 -2.6680 O.3 1 UNK -0.3861 2 C -3.7030 -0.1670 -2.6100 C.3 1 UNK 0.1392 3 C1 -4.6600 -1.3600 -2.6320 C.3 1 UNK 0.4125 4 F -4.4050 -2.1830 -1.5300 F 1 UNK -0.1682 5 F1 -5.9800 -0.9000 -2.5740 F 1 UNK -0.1682 6 F2 -4.4710 -2.0880 -3.8110 F 1 UNK -0.1682 7 H -1.7485 0.1208 -2.6540 H 1 UNK 0.2098 8 H1 -3.8982 0.4623 -3.4531 H 1 UNK 0.0647 9 H2 -3.8481 0.3897 -1.7078 H 1 UNK 0.0647 @BOND 1 6 3 1 2 1 2 1 3 3 2 1 4 3 5 1 5 3 4 1 6 1 7 1 7 2 8 1 8 2 9 1 @MOLECULE FDBF06568 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3750 0.4040 -2.6530 C.3 1 UNK 0.0368 2 O -2.3550 -0.6360 -2.6680 O.3 1 UNK -0.3741 3 C1 -3.7030 -0.1670 -2.6100 C.3 1 UNK 0.1422 4 C2 -4.6600 -1.3600 -2.6320 C.3 1 UNK 0.4127 5 F -4.4050 -2.1830 -1.5300 F 1 UNK -0.1682 6 F1 -5.9800 -0.9000 -2.5740 F 1 UNK -0.1682 7 F2 -4.4710 -2.0880 -3.8110 F 1 UNK -0.1682 8 H -0.3967 -0.0271 -2.6988 H 1 UNK 0.0524 9 H1 -1.4723 0.9728 -1.7519 H 1 UNK 0.0524 10 H2 -1.5222 1.0450 -3.4970 H 1 UNK 0.0524 11 H3 -3.8982 0.4623 -3.4531 H 1 UNK 0.0649 12 H4 -3.8481 0.3897 -1.7078 H 1 UNK 0.0649 @BOND 1 7 4 1 2 2 1 1 3 2 3 1 4 4 3 1 5 4 6 1 6 4 5 1 7 1 8 1 8 1 9 1 9 1 10 1 10 3 11 1 11 3 12 1 @MOLECULE FDBF06569 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4800 -0.7470 1.5540 C.3 1 UNK -0.0489 2 C1 7.0470 -0.3340 2.9160 C.3 1 UNK -0.0294 3 C2 8.5630 -0.5490 2.9150 C.3 1 UNK 0.0477 4 O 9.1490 0.2040 1.8510 O.3 1 UNK -0.3798 5 C3 8.6910 -0.1710 0.5500 C.3 1 UNK 0.0477 6 C4 7.1810 0.0590 0.4560 C.3 1 UNK -0.0294 7 H 5.4287 -0.5493 1.5283 H 1 UNK 0.0267 8 H1 6.6450 -1.7923 1.3960 H 1 UNK 0.0267 9 H2 6.6013 -0.9298 3.6850 H 1 UNK 0.0287 10 H3 6.8298 0.6977 3.0985 H 1 UNK 0.0287 11 H4 8.7760 -1.5884 2.7761 H 1 UNK 0.0560 12 H5 8.9705 -0.2238 3.8494 H 1 UNK 0.0560 13 H6 8.9056 -1.2055 0.3806 H 1 UNK 0.0560 14 H7 9.1891 0.4217 -0.1885 H 1 UNK 0.0560 15 H8 6.9687 1.0998 0.5850 H 1 UNK 0.0287 16 H9 6.8280 -0.2572 -0.5033 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 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 @MOLECULE FDBF06570 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 1.3750 -0.4190 C.3 1 UNK -0.0261 2 C1 -0.7030 -0.1030 -0.3090 C.2 1 UNK 0.0462 3 N 0.5400 -0.5600 -0.4510 N.am 1 UNK -0.1233 4 C2 0.8140 -1.8430 -0.3550 C.2 1 UNK 0.5054 5 N1 -0.1640 -2.7550 -0.1190 N.am 1 UNK -0.0964 6 C3 -1.4420 -2.3460 0.0280 C.2 1 UNK 0.4085 7 C4 -1.7280 -0.9710 -0.0700 C.3 1 UNK 0.1938 8 Cl -3.3540 -0.3910 0.1110 Cl 1 UNK -0.1004 9 O -2.3330 -3.1530 0.2400 O.2 1 UNK -0.2171 10 O1 2.0880 -2.2600 -0.5000 O.2 1 UNK -0.1962 11 H -0.0633 1.8958 -0.6066 H 1 UNK 0.0288 12 H1 -1.4084 1.7267 0.4958 H 1 UNK 0.0288 13 H2 -1.6611 1.5515 -1.2243 H 1 UNK 0.0288 14 H3 0.0584 -3.7119 -0.0553 H 1 UNK 0.4520 15 H4 -2.7342 -0.6146 0.0040 H 1 UNK 0.0673 @BOND 1 1 2 1 2 2 3 2 3 2 7 1 4 3 4 1 5 4 5 am 6 4 10 2 7 5 6 am 8 6 7 1 9 6 9 2 10 7 8 1 11 1 11 1 12 1 12 1 13 1 13 1 14 5 14 1 15 7 15 1 @MOLECULE FDBF06571 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2960 2.0640 0.5860 C.3 1 UNK -0.0397 2 C1 1.0040 0.6190 0.2740 C.ar 1 UNK -0.0502 3 C2 0.9990 -0.3190 1.2890 C.ar 1 UNK -0.0554 4 C3 0.7260 -1.6430 1.0060 C.ar 1 UNK -0.0189 5 C4 0.4670 -2.0340 -0.2990 C.ar 1 UNK 0.1332 6 C5 0.4780 -1.0910 -1.3170 C.ar 1 UNK -0.0189 7 C6 0.7460 0.2330 -1.0290 C.ar 1 UNK -0.0554 8 O 0.2040 -3.3370 -0.5810 O.3 1 UNK -0.4116 9 C7 1.2450 -4.1460 -0.8730 C.2 1 UNK 0.4053 10 N 2.4540 -3.6720 -0.8790 N.am 1 UNK -0.2839 11 O1 1.0290 -5.4480 -1.1590 O.2 1 UNK -0.2260 12 C8 3.5830 -4.5490 -1.1960 C.3 1 UNK 0.0032 13 H 1.2566 2.6386 -0.3158 H 1 UNK 0.0278 14 H1 2.2713 2.1455 1.0185 H 1 UNK 0.0278 15 H2 0.5674 2.4340 1.2768 H 1 UNK 0.0278 16 H3 1.1994 -0.0299 2.2592 H 1 UNK 0.0621 17 H4 0.7148 -2.3413 1.7658 H 1 UNK 0.0654 18 H5 0.2859 -1.3790 -2.2892 H 1 UNK 0.0654 19 H6 0.7538 0.9343 -1.7860 H 1 UNK 0.0621 20 H7 2.6115 -2.7228 -0.6704 H 1 UNK 0.1517 21 H8 3.2227 -5.5369 -1.3940 H 1 UNK 0.0427 22 H9 4.2582 -4.5752 -0.3663 H 1 UNK 0.0427 23 H10 4.0931 -4.1757 -2.0593 H 1 UNK 0.0427 @BOND 1 6 7 ar 2 6 5 ar 3 12 10 1 4 11 9 2 5 7 2 ar 6 10 9 am 7 9 8 1 8 8 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 10 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF06572 35 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2960 2.0640 0.5860 C.3 1 UNK -0.0397 2 C1 1.0040 0.6190 0.2740 C.ar 1 UNK -0.0499 3 C2 0.9990 -0.3190 1.2890 C.ar 1 UNK -0.0553 4 C3 0.7260 -1.6430 1.0060 C.ar 1 UNK -0.0186 5 C4 0.4670 -2.0340 -0.2990 C.ar 1 UNK 0.1369 6 C5 0.4780 -1.0910 -1.3170 C.ar 1 UNK 0.0007 7 C6 0.7460 0.2330 -1.0290 C.ar 1 UNK -0.0517 8 O 0.2040 -3.3370 -0.5810 O.3 1 UNK -0.4113 9 C7 1.2450 -4.1460 -0.8730 C.2 1 UNK 0.4054 10 N 2.4540 -3.6720 -0.8790 N.am 1 UNK -0.2839 11 O1 1.0290 -5.4480 -1.1590 O.2 1 UNK -0.2260 12 C8 3.5830 -4.5490 -1.1960 C.3 1 UNK 0.0032 13 C9 0.1970 -1.5120 -2.7370 C.3 1 UNK -0.0092 14 C10 0.1290 -0.2730 -3.6320 C.3 1 UNK -0.0559 15 C11 1.3150 -2.4340 -3.2270 C.3 1 UNK -0.0559 16 C12 -1.1390 -2.2550 -2.7940 C.3 1 UNK -0.0559 17 H 1.2566 2.6386 -0.3158 H 1 UNK 0.0278 18 H1 2.2713 2.1455 1.0185 H 1 UNK 0.0278 19 H2 0.5674 2.4340 1.2768 H 1 UNK 0.0278 20 H3 1.1994 -0.0299 2.2592 H 1 UNK 0.0621 21 H4 0.7148 -2.3413 1.7658 H 1 UNK 0.0654 22 H5 0.7538 0.9343 -1.7860 H 1 UNK 0.0624 23 H6 2.6115 -2.7228 -0.6704 H 1 UNK 0.1517 24 H7 3.2227 -5.5369 -1.3940 H 1 UNK 0.0427 25 H8 4.2582 -4.5752 -0.3663 H 1 UNK 0.0427 26 H9 4.0931 -4.1757 -2.0593 H 1 UNK 0.0427 27 H10 -0.0704 -0.5716 -4.6399 H 1 UNK 0.0238 28 H11 1.0631 0.2473 -3.5924 H 1 UNK 0.0238 29 H12 -0.6532 0.3718 -3.2896 H 1 UNK 0.0238 30 H13 1.1151 -2.7325 -4.2349 H 1 UNK 0.0238 31 H14 1.3627 -3.3006 -2.6011 H 1 UNK 0.0238 32 H15 2.2492 -1.9138 -3.1877 H 1 UNK 0.0238 33 H16 -1.3383 -2.5537 -3.8019 H 1 UNK 0.0238 34 H17 -1.9209 -1.6096 -2.4521 H 1 UNK 0.0238 35 H18 -1.0923 -3.1214 -2.1678 H 1 UNK 0.0238 @BOND 1 14 13 1 2 15 13 1 3 16 13 1 4 13 6 1 5 6 7 ar 6 6 5 ar 7 12 10 1 8 11 9 2 9 7 2 ar 10 10 9 am 11 9 8 1 12 8 5 1 13 5 4 ar 14 2 1 1 15 2 3 ar 16 4 3 ar 17 1 17 1 18 1 18 1 19 1 19 1 20 3 20 1 21 4 21 1 22 7 22 1 23 10 23 1 24 12 24 1 25 12 25 1 26 12 26 1 27 14 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 15 31 1 32 15 32 1 33 16 33 1 34 16 34 1 35 16 35 1 @MOLECULE FDBF06573 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2080 -3.0750 -2.0930 C.3 1 UNK -0.0109 2 C1 -3.2450 -2.0370 -1.6580 C.3 1 UNK -0.0560 3 C2 -0.9370 -2.9060 -1.2590 C.3 1 UNK -0.0560 4 C3 -1.8770 -2.8760 -3.5730 C.3 1 UNK -0.0560 5 N -0.6150 -5.4070 -2.4380 N.am 1 UNK -0.2876 6 C4 0.3590 -5.5030 -1.5110 C.2 1 UNK 0.2041 7 O 0.0750 -5.7310 -0.3550 O.2 1 UNK -0.2792 8 C5 -1.9530 -5.5700 -2.0660 C.ar 1 UNK 0.0398 9 C6 -2.7660 -4.4590 -1.8840 C.ar 1 UNK -0.0205 10 C7 -4.0890 -4.6240 -1.5220 C.ar 1 UNK -0.0563 11 C8 -4.6010 -5.8940 -1.3300 C.ar 1 UNK -0.0611 12 C9 -3.7930 -7.0030 -1.5050 C.ar 1 UNK -0.0571 13 C10 -2.4710 -6.8450 -1.8720 C.ar 1 UNK -0.0290 14 C11 -1.5910 -8.0530 -2.0620 C.3 1 UNK -0.0379 15 H -4.1342 -2.1551 -2.2413 H 1 UNK 0.0238 16 H1 -2.8493 -1.0539 -1.8059 H 1 UNK 0.0238 17 H2 -3.4765 -2.1763 -0.6227 H 1 UNK 0.0238 18 H3 -0.2118 -3.6317 -1.5630 H 1 UNK 0.0238 19 H4 -1.1686 -3.0453 -0.2237 H 1 UNK 0.0238 20 H5 -0.5415 -1.9229 -1.4069 H 1 UNK 0.0238 21 H6 -2.7662 -2.9942 -4.1564 H 1 UNK 0.0238 22 H7 -1.1518 -3.6017 -3.8770 H 1 UNK 0.0238 23 H8 -1.4814 -1.8929 -3.7210 H 1 UNK 0.0238 24 H9 -0.3842 -5.2221 -3.3770 H 1 UNK 0.1546 25 H10 1.3464 -5.3824 -1.7856 H 1 UNK 0.1255 26 H11 -4.6956 -3.7988 -1.3948 H 1 UNK 0.0621 27 H12 -5.5884 -6.0148 -1.0554 H 1 UNK 0.0618 28 H13 -4.1784 -7.9495 -1.3612 H 1 UNK 0.0621 29 H14 -0.6080 -7.7375 -2.3431 H 1 UNK 0.0278 30 H15 -1.9997 -8.6745 -2.8311 H 1 UNK 0.0278 31 H16 -1.5404 -8.6049 -1.1467 H 1 UNK 0.0278 @BOND 1 4 1 1 2 5 8 1 3 5 6 am 4 1 9 1 5 1 2 1 6 1 3 1 7 8 9 ar 8 8 13 ar 9 14 13 1 10 9 10 ar 11 13 12 ar 12 10 11 ar 13 6 7 2 14 12 11 ar 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 4 21 1 22 4 22 1 23 4 23 1 24 5 24 1 25 6 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 14 29 1 30 14 30 1 31 14 31 1 @MOLECULE FDBF06574 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2080 -3.0750 -2.0930 C.3 1 UNK -0.0109 2 C1 -3.2450 -2.0370 -1.6580 C.3 1 UNK -0.0560 3 C2 -0.9370 -2.9060 -1.2590 C.3 1 UNK -0.0560 4 C3 -1.8770 -2.8760 -3.5730 C.3 1 UNK -0.0560 5 N -0.6150 -5.4070 -2.4380 N.am 1 UNK -0.2765 6 C4 0.3590 -5.5030 -1.5110 C.2 1 UNK 0.2065 7 O 0.0750 -5.7310 -0.3550 O.2 1 UNK -0.2790 8 C5 -0.2710 -5.1310 -3.8360 C.3 1 UNK 0.0081 9 C6 -1.9530 -5.5700 -2.0660 C.ar 1 UNK 0.0423 10 C7 -2.7660 -4.4590 -1.8840 C.ar 1 UNK -0.0203 11 C8 -4.0890 -4.6240 -1.5220 C.ar 1 UNK -0.0563 12 C9 -4.6010 -5.8940 -1.3300 C.ar 1 UNK -0.0611 13 C10 -3.7930 -7.0030 -1.5050 C.ar 1 UNK -0.0571 14 C11 -2.4710 -6.8450 -1.8720 C.ar 1 UNK -0.0288 15 C12 -1.5910 -8.0530 -2.0620 C.3 1 UNK -0.0379 16 H -4.1342 -2.1551 -2.2413 H 1 UNK 0.0238 17 H1 -2.8493 -1.0539 -1.8059 H 1 UNK 0.0238 18 H2 -3.4765 -2.1763 -0.6227 H 1 UNK 0.0238 19 H3 -0.2118 -3.6317 -1.5630 H 1 UNK 0.0238 20 H4 -1.1686 -3.0453 -0.2237 H 1 UNK 0.0238 21 H5 -0.5415 -1.9229 -1.4069 H 1 UNK 0.0238 22 H6 -2.7662 -2.9942 -4.1564 H 1 UNK 0.0238 23 H7 -1.1518 -3.6017 -3.8770 H 1 UNK 0.0238 24 H8 -1.4814 -1.8929 -3.7210 H 1 UNK 0.0238 25 H9 1.3464 -5.3824 -1.7856 H 1 UNK 0.1257 26 H10 -1.1653 -5.0905 -4.4220 H 1 UNK 0.0432 27 H11 0.3638 -5.9083 -4.2072 H 1 UNK 0.0432 28 H12 0.2396 -4.1928 -3.8991 H 1 UNK 0.0432 29 H13 -4.6956 -3.7988 -1.3948 H 1 UNK 0.0621 30 H14 -5.5884 -6.0148 -1.0554 H 1 UNK 0.0618 31 H15 -4.1784 -7.9495 -1.3612 H 1 UNK 0.0621 32 H16 -0.6080 -7.7375 -2.3431 H 1 UNK 0.0278 33 H17 -1.9997 -8.6745 -2.8311 H 1 UNK 0.0278 34 H18 -1.5404 -8.6049 -1.1467 H 1 UNK 0.0278 @BOND 1 8 5 1 2 4 1 1 3 5 9 1 4 5 6 am 5 1 10 1 6 1 2 1 7 1 3 1 8 9 10 ar 9 9 14 ar 10 15 14 1 11 10 11 ar 12 14 13 ar 13 11 12 ar 14 6 7 2 15 13 12 ar 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 6 25 1 26 8 26 1 27 8 27 1 28 8 28 1 29 11 29 1 30 12 30 1 31 13 31 1 32 15 32 1 33 15 33 1 34 15 34 1 @MOLECULE FDBF06575 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5460 0.4660 0.5080 C.3 1 UNK -0.0495 2 C1 0.3490 -1.0270 0.2360 C.3 1 UNK 0.0090 3 N -1.0840 -1.3350 0.2150 N.pl3 1 UNK -0.3135 4 C2 -1.6330 -1.8410 -0.8720 C.ar 1 UNK 0.2249 5 N1 -0.8720 -2.0750 -1.9620 N.ar 1 UNK -0.1596 6 C3 -1.4080 -2.5840 -3.0480 C.ar 1 UNK 0.2696 7 N2 -2.7450 -2.8680 -3.0760 N.ar 1 UNK -0.1844 8 C4 -3.5110 -2.6230 -1.9680 C.ar 1 UNK 0.2696 9 N3 -2.9540 -2.1170 -0.8880 N.ar 1 UNK -0.1596 10 H 1.5920 0.6908 0.5233 H 1 UNK 0.0245 11 H1 0.1135 0.7163 1.4542 H 1 UNK 0.0245 12 H2 0.0702 1.0349 -0.2633 H 1 UNK 0.0245 13 H3 0.7815 -1.2773 -0.7102 H 1 UNK 0.0459 14 H4 0.8248 -1.5958 1.0073 H 1 UNK 0.0459 15 H5 -1.6362 -1.1642 1.0119 H 1 UNK 0.1489 16 H6 -0.8219 -2.7688 -3.8771 H 1 UNK 0.1620 17 H7 -3.1543 -3.2462 -3.8876 H 1 UNK 0.4554 18 H8 -4.5211 -2.8342 -1.9795 H 1 UNK 0.1620 @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 2 1 9 2 1 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 6 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF06576 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -4.8510 -2.9030 -1.9840 N.4 1 UNK 0.2223 2 C -5.6550 -2.7030 -0.7750 C.3 1 UNK -0.0221 3 C1 -5.6150 -1.2260 -0.3760 C.3 1 UNK -0.0194 4 C2 -7.1020 -3.1170 -1.0510 C.3 1 UNK -0.0194 5 C3 -5.0880 -3.5550 0.3620 C.3 1 UNK -0.0194 6 H -5.2294 -2.3347 -2.7418 H 1 UNK 0.1999 7 H1 -4.8775 -3.8871 -2.2510 H 1 UNK 0.1999 8 H2 -3.8865 -2.6264 -1.8005 H 1 UNK 0.1999 9 H3 -6.0117 -0.6307 -1.1717 H 1 UNK 0.0287 10 H4 -4.6032 -0.9358 -0.1837 H 1 UNK 0.0287 11 H5 -6.2021 -1.0789 0.5064 H 1 UNK 0.0287 12 H6 -7.4980 -2.5208 -1.8463 H 1 UNK 0.0287 13 H7 -7.6894 -2.9704 -0.1687 H 1 UNK 0.0287 14 H8 -7.1304 -4.1493 -1.3309 H 1 UNK 0.0287 15 H9 -5.1163 -4.5874 0.0823 H 1 UNK 0.0287 16 H10 -5.6750 -3.4083 1.2445 H 1 UNK 0.0287 17 H11 -4.0761 -3.2652 0.5544 H 1 UNK 0.0287 @BOND 1 1 2 1 2 4 2 1 3 2 3 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 FDBF06577 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9010 -2.0940 -7.9270 C.3 1 UNK 0.2984 2 F 0.3430 -1.7070 -8.4370 F 1 UNK -0.2031 3 F1 -0.8720 -3.4570 -7.6130 F 1 UNK -0.2031 4 C1 -1.9850 -1.8350 -8.9750 C.3 1 UNK 0.2984 5 F2 -2.0130 -0.4710 -9.2890 F 1 UNK -0.2031 6 F3 -1.7030 -2.5730 -10.1300 F 1 UNK -0.2031 7 H -1.1164 -1.5288 -7.0444 H 1 UNK 0.1078 8 H1 -2.9363 -2.1317 -8.5853 H 1 UNK 0.1078 @BOND 1 6 4 1 2 5 4 1 3 4 1 1 4 2 1 1 5 1 3 1 6 1 7 1 7 4 8 1 @MOLECULE FDBF06578 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2740 0.9550 0.1640 C.3 1 UNK 0.0043 2 N 0.9220 1.2260 -0.6380 N.am 1 UNK -0.2915 3 C1 1.9540 2.1340 -0.1300 C.3 1 UNK 0.0043 4 C2 1.0760 0.6300 -1.8630 C.2 1 UNK 0.3060 5 N1 0.1530 -0.1820 -2.3170 N.am 1 UNK -0.2692 6 O 2.1780 0.8810 -2.6020 O.2 1 UNK -0.2523 7 C3 0.3630 -0.8760 -3.4800 C.ar 1 UNK 0.0382 8 C4 -0.5380 -0.7570 -4.5380 C.ar 1 UNK 0.0011 9 C5 -0.3160 -1.4570 -5.7120 C.ar 1 UNK 0.1186 10 C6 0.7930 -2.2830 -5.8300 C.ar 1 UNK -0.0201 11 C7 1.6850 -2.4060 -4.7800 C.ar 1 UNK -0.0566 12 C8 1.4760 -1.7090 -3.6080 C.ar 1 UNK -0.0402 13 O1 -1.1880 -1.3390 -6.7480 O.3 1 UNK -0.5067 14 H -0.9103 0.2751 -0.3630 H 1 UNK 0.0429 15 H1 -0.7992 1.8701 0.3416 H 1 UNK 0.0429 16 H2 0.0142 0.5219 1.0990 H 1 UNK 0.0429 17 H3 2.7460 2.2098 -0.8455 H 1 UNK 0.0429 18 H4 2.3415 1.7535 0.7919 H 1 UNK 0.0429 19 H5 1.5281 3.1017 0.0345 H 1 UNK 0.0429 20 H6 -0.6911 -0.2935 -1.8227 H 1 UNK 0.1564 21 H7 -1.3671 -0.1494 -4.4462 H 1 UNK 0.0673 22 H8 0.9527 -2.8074 -6.7044 H 1 UNK 0.0654 23 H9 2.5087 -3.0206 -4.8736 H 1 UNK 0.0619 24 H10 2.1425 -1.8034 -2.8258 H 1 UNK 0.0636 25 H11 -1.0383 -1.8124 -7.5426 H 1 UNK 0.2921 @BOND 1 13 9 1 2 10 9 ar 3 10 11 ar 4 9 8 ar 5 11 12 ar 6 8 7 ar 7 12 7 ar 8 7 5 1 9 6 4 2 10 5 4 am 11 4 2 am 12 2 3 1 13 2 1 1 14 1 14 1 15 1 15 1 16 1 16 1 17 3 17 1 18 3 18 1 19 3 19 1 20 5 20 1 21 8 21 1 22 10 22 1 23 11 23 1 24 12 24 1 25 13 25 1 @MOLECULE FDBF06579 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3630 -0.8760 -3.4800 C.ar 1 UNK -0.0583 2 C1 -0.5380 -0.7570 -4.5380 C.ar 1 UNK -0.0197 3 C2 -0.3160 -1.4570 -5.7120 C.ar 1 UNK 0.1269 4 C3 0.7930 -2.2830 -5.8300 C.ar 1 UNK -0.0197 5 C4 1.6850 -2.4060 -4.7800 C.ar 1 UNK -0.0583 6 C5 1.4760 -1.7090 -3.6080 C.ar 1 UNK -0.0615 7 O -1.1880 -1.3390 -6.7480 O.3 1 UNK -0.4342 8 C6 -0.9010 -2.0940 -7.9270 C.3 1 UNK 0.3893 9 F 0.3430 -1.7070 -8.4370 F 1 UNK -0.1663 10 F1 -0.8720 -3.4570 -7.6130 F 1 UNK -0.1663 11 H 0.2075 -0.3502 -2.6057 H 1 UNK 0.0619 12 H1 -1.3671 -0.1494 -4.4462 H 1 UNK 0.0654 13 H2 0.9527 -2.8074 -6.7044 H 1 UNK 0.0654 14 H3 2.5087 -3.0206 -4.8736 H 1 UNK 0.0619 15 H4 2.1425 -1.8034 -2.8258 H 1 UNK 0.0618 16 H5 -1.6595 -1.9128 -8.6596 H 1 UNK 0.1520 @BOND 1 9 8 1 2 8 10 1 3 8 7 1 4 7 3 1 5 4 3 ar 6 4 5 ar 7 3 2 ar 8 5 6 ar 9 2 1 ar 10 6 1 ar 11 1 11 1 12 2 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 8 16 1 @MOLECULE FDBF06580 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.1880 -1.3390 -6.7480 O.3 1 UNK -0.3317 2 C -0.9010 -2.0940 -7.9270 C.3 1 UNK 0.4150 3 F 0.3430 -1.7070 -8.4370 F 1 UNK -0.1691 4 F1 -0.8720 -3.4570 -7.6130 F 1 UNK -0.1691 5 C1 -1.9850 -1.8350 -8.9750 C.3 1 UNK 0.3277 6 F2 -2.0130 -0.4710 -9.2890 F 1 UNK -0.1998 7 F3 -1.7030 -2.5730 -10.1300 F 1 UNK -0.1998 8 H -1.2080 -0.3940 -6.9661 H 1 UNK 0.2159 9 H1 -2.9363 -2.1317 -8.5853 H 1 UNK 0.1110 @BOND 1 7 5 1 2 6 5 1 3 5 2 1 4 3 2 1 5 2 4 1 6 2 1 1 7 1 8 1 8 5 9 1 @MOLECULE FDBF06581 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3630 -0.8760 -3.4800 C.ar 1 UNK -0.0583 2 C1 -0.5380 -0.7570 -4.5380 C.ar 1 UNK -0.0197 3 C2 -0.3160 -1.4570 -5.7120 C.ar 1 UNK 0.1273 4 C3 0.7930 -2.2830 -5.8300 C.ar 1 UNK -0.0197 5 C4 1.6850 -2.4060 -4.7800 C.ar 1 UNK -0.0583 6 C5 1.4760 -1.7090 -3.6080 C.ar 1 UNK -0.0615 7 O -1.1880 -1.3390 -6.7480 O.3 1 UNK -0.4280 8 C6 -0.9010 -2.0940 -7.9270 C.3 1 UNK 0.4625 9 F 0.3430 -1.7070 -8.4370 F 1 UNK -0.1583 10 F1 -0.8720 -3.4570 -7.6130 F 1 UNK -0.1583 11 C7 -1.9850 -1.8350 -8.9750 C.3 1 UNK 0.3402 12 F2 -2.0130 -0.4710 -9.2890 F 1 UNK -0.1984 13 F3 -1.7030 -2.5730 -10.1300 F 1 UNK -0.1984 14 H 0.2075 -0.3502 -2.6057 H 1 UNK 0.0619 15 H1 -1.3671 -0.1494 -4.4462 H 1 UNK 0.0654 16 H2 0.9527 -2.8074 -6.7044 H 1 UNK 0.0654 17 H3 2.5087 -3.0206 -4.8736 H 1 UNK 0.0619 18 H4 2.1425 -1.8034 -2.8258 H 1 UNK 0.0618 19 H5 -2.9363 -2.1317 -8.5853 H 1 UNK 0.1124 @BOND 1 13 11 1 2 12 11 1 3 11 8 1 4 9 8 1 5 8 10 1 6 8 7 1 7 7 3 1 8 4 3 ar 9 4 5 ar 10 3 2 ar 11 5 6 ar 12 2 1 ar 13 6 1 ar 14 1 14 1 15 2 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 11 19 1 @MOLECULE FDBF06582 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1030 1.5320 2.3780 C.ar 1 UNK 0.0174 2 S 2.9890 1.6280 0.8610 S.2 1 UNK -0.1013 3 C1 3.1690 3.3680 1.0410 C.ar 1 UNK -0.0208 4 C2 2.5910 3.7650 2.1760 C.ar 1 UNK -0.0129 5 C3 2.0010 2.7510 2.9160 C.ar 1 UNK 0.1271 6 O 1.3670 2.9790 4.1000 O.3 1 UNK -0.4946 7 C4 1.3290 4.3300 4.5650 C.3 1 UNK 0.0788 8 H 1.7204 0.6664 2.7895 H 1 UNK 0.0730 9 H1 3.6491 3.9882 0.3702 H 1 UNK 0.0694 10 H2 2.5835 4.7511 2.4801 H 1 UNK 0.0659 11 H3 0.8064 4.3716 5.4978 H 1 UNK 0.0660 12 H4 0.8242 4.9407 3.8458 H 1 UNK 0.0660 13 H5 2.3279 4.6891 4.6995 H 1 UNK 0.0660 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 1 7 6 7 1 8 1 8 1 9 3 9 1 10 4 10 1 11 7 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF06583 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5490 0.2670 2.9810 C.3 1 UNK 0.0428 2 C1 2.1030 1.5320 2.3780 C.ar 1 UNK 0.0068 3 S 2.9890 1.6280 0.8610 S.2 1 UNK -0.1000 4 C2 3.1690 3.3680 1.0410 C.ar 1 UNK -0.0240 5 C3 2.5910 3.7650 2.1760 C.ar 1 UNK -0.0544 6 C4 2.0010 2.7510 2.9160 C.ar 1 UNK -0.0500 7 N 0.1410 0.1210 2.6030 N.am 1 UNK -0.3133 8 C5 -0.8280 0.5480 3.4360 C.2 1 UNK 0.2002 9 O -0.5350 1.0530 4.4990 O.2 1 UNK -0.2795 10 H 1.6289 0.3154 4.0469 H 1 UNK 0.0517 11 H1 2.1041 -0.5732 2.6192 H 1 UNK 0.0517 12 H2 3.6491 3.9882 0.3702 H 1 UNK 0.0693 13 H3 2.5835 4.7511 2.4801 H 1 UNK 0.0623 14 H4 1.5204 2.9245 3.8127 H 1 UNK 0.0626 15 H5 -0.0970 -0.2892 1.7402 H 1 UNK 0.1488 16 H6 -1.8197 0.4453 3.1695 H 1 UNK 0.1251 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 5 6 ar 5 2 6 ar 6 2 1 1 7 7 1 1 8 7 8 am 9 8 9 2 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 @MOLECULE FDBF06584 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5490 0.2670 2.9810 C.3 1 UNK -0.0299 2 C1 2.1030 1.5320 2.3780 C.ar 1 UNK 0.0283 3 S 2.9890 1.6280 0.8610 S.2 1 UNK -0.0981 4 C2 3.1690 3.3680 1.0410 C.ar 1 UNK -0.0205 5 C3 2.5910 3.7650 2.1760 C.ar 1 UNK -0.0126 6 C4 2.0010 2.7510 2.9160 C.ar 1 UNK 0.1300 7 O 1.3670 2.9790 4.1000 O.3 1 UNK -0.4943 8 C5 1.3290 4.3300 4.5650 C.3 1 UNK 0.0788 9 H 1.7739 -0.5611 2.3417 H 1 UNK 0.0284 10 H1 0.4882 0.3575 3.0876 H 1 UNK 0.0284 11 H2 1.9916 0.1063 3.9418 H 1 UNK 0.0284 12 H3 3.6491 3.9882 0.3702 H 1 UNK 0.0694 13 H4 2.5835 4.7511 2.4801 H 1 UNK 0.0659 14 H5 0.8064 4.3716 5.4978 H 1 UNK 0.0660 15 H6 0.8242 4.9407 3.8458 H 1 UNK 0.0660 16 H7 2.3279 4.6891 4.6995 H 1 UNK 0.0660 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 5 6 ar 5 2 6 ar 6 2 1 1 7 6 7 1 8 7 8 1 9 1 9 1 10 1 10 1 11 1 11 1 12 4 12 1 13 5 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF06585 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5490 0.2670 2.9810 C.3 1 UNK 0.0430 2 C1 2.1030 1.5320 2.3780 C.ar 1 UNK 0.0069 3 S 2.9890 1.6280 0.8610 S.2 1 UNK -0.1000 4 C2 3.1690 3.3680 1.0410 C.ar 1 UNK -0.0240 5 C3 2.5910 3.7650 2.1760 C.ar 1 UNK -0.0544 6 C4 2.0010 2.7510 2.9160 C.ar 1 UNK -0.0500 7 N 0.1410 0.1210 2.6030 N.am 1 UNK -0.3097 8 C5 -0.8280 0.5480 3.4360 C.2 1 UNK 0.2280 9 O -0.5350 1.0530 4.4990 O.2 1 UNK -0.2745 10 C6 -2.2760 0.3980 3.0470 C.3 1 UNK 0.0989 11 Cl -3.3220 1.0580 4.3590 Cl 1 UNK -0.1156 12 H 1.6289 0.3154 4.0469 H 1 UNK 0.0517 13 H1 2.1041 -0.5732 2.6192 H 1 UNK 0.0517 14 H2 3.6491 3.9882 0.3702 H 1 UNK 0.0693 15 H3 2.5835 4.7511 2.4801 H 1 UNK 0.0623 16 H4 1.5204 2.9245 3.8127 H 1 UNK 0.0626 17 H5 -0.0970 -0.2892 1.7402 H 1 UNK 0.1491 18 H6 -2.5002 -0.6377 2.8991 H 1 UNK 0.0525 19 H7 -2.4593 0.9355 2.1402 H 1 UNK 0.0525 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 5 6 ar 5 2 6 ar 6 2 1 1 7 7 1 1 8 7 8 am 9 10 8 1 10 10 11 1 11 8 9 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 10 18 1 19 10 19 1 @MOLECULE FDBF06586 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1030 1.5320 2.3780 C.ar 1 UNK -0.0243 2 S 2.9890 1.6280 0.8610 S.2 1 UNK -0.1051 3 C1 3.1690 3.3680 1.0410 C.ar 1 UNK -0.0243 4 C2 2.5910 3.7650 2.1760 C.ar 1 UNK -0.0547 5 C3 2.0010 2.7510 2.9160 C.ar 1 UNK -0.0547 6 H 1.7204 0.6664 2.7895 H 1 UNK 0.0693 7 H1 3.6491 3.9882 0.3702 H 1 UNK 0.0693 8 H2 2.5835 4.7511 2.4801 H 1 UNK 0.0623 9 H3 1.5204 2.9245 3.8127 H 1 UNK 0.0623 @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 FDBF06587 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4160 -2.0350 -0.1190 C.ar 1 UNK -0.0336 2 C1 -1.3600 -2.8530 1.0100 C.ar 1 UNK -0.0399 3 C2 -1.3510 -4.2390 0.8430 C.ar 1 UNK 0.0278 4 N -1.3840 -4.7760 -0.3600 N.ar 1 UNK -0.2624 5 C3 -1.4320 -4.0400 -1.4520 C.ar 1 UNK 0.0418 6 C4 -1.4490 -2.6460 -1.3770 C.ar 1 UNK 0.0799 7 C5 -1.5030 -1.8290 -2.6060 C.2 1 UNK 0.3407 8 O -0.4740 -1.4770 -3.1470 O.2 1 UNK -0.2449 9 O1 -2.6930 -1.4740 -3.1270 O.3 1 UNK -0.4644 10 C6 -2.6700 -0.6700 -4.3370 C.3 1 UNK 0.0820 11 C7 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0388 12 H -1.3257 -2.4394 1.9549 H 1 UNK 0.0635 13 H1 -1.3181 -4.8514 1.6730 H 1 UNK 0.0829 14 H2 -1.4574 -4.5003 -2.3753 H 1 UNK 0.0838 15 H3 -3.6730 -0.4587 -4.6439 H 1 UNK 0.0661 16 H4 -2.1654 -1.2072 -5.1127 H 1 UNK 0.0661 17 H5 -2.1547 0.2480 -4.1455 H 1 UNK 0.0661 18 H6 -1.4774 -0.0909 -0.9599 H 1 UNK 0.0278 19 H7 -0.5439 -0.2098 0.5124 H 1 UNK 0.0278 20 H8 -2.2897 -0.2355 0.5803 H 1 UNK 0.0278 @BOND 1 10 9 1 2 8 7 2 3 9 7 1 4 7 6 1 5 5 6 ar 6 5 4 ar 7 6 1 ar 8 4 3 ar 9 1 11 1 10 1 2 ar 11 3 2 ar 12 2 12 1 13 3 13 1 14 5 14 1 15 10 15 1 16 10 16 1 17 10 17 1 18 11 18 1 19 11 19 1 20 11 20 1 @MOLECULE FDBF06588 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4160 -2.0350 -0.1190 C.ar 1 UNK -0.0444 2 C1 -1.3600 -2.8530 1.0100 C.ar 1 UNK -0.0428 3 C2 -1.3510 -4.2390 0.8430 C.ar 1 UNK 0.0281 4 N -1.3840 -4.7760 -0.3600 N.ar 1 UNK -0.2534 5 C3 -1.4320 -4.0400 -1.4520 C.ar 1 UNK 0.1202 6 C4 -1.4490 -2.6460 -1.3770 C.ar 1 UNK 0.0857 7 C5 -1.5030 -1.8290 -2.6060 C.2 1 UNK 0.3409 8 O -0.4740 -1.4770 -3.1470 O.2 1 UNK -0.2449 9 O1 -2.6930 -1.4740 -3.1270 O.3 1 UNK -0.4644 10 C6 -2.6700 -0.6700 -4.3370 C.3 1 UNK 0.0820 11 C7 -1.4670 -4.7130 -2.8010 C.3 1 UNK 0.2815 12 F -2.1060 -5.9520 -2.6870 F 1 UNK -0.2022 13 F1 -2.1700 -3.9080 -3.7040 F 1 UNK -0.2022 14 H -1.4326 -1.0071 -0.0284 H 1 UNK 0.0627 15 H1 -1.3257 -2.4394 1.9549 H 1 UNK 0.0633 16 H2 -1.3181 -4.8514 1.6730 H 1 UNK 0.0829 17 H3 -3.6730 -0.4587 -4.6439 H 1 UNK 0.0661 18 H4 -2.1654 -1.2072 -5.1127 H 1 UNK 0.0661 19 H5 -2.1547 0.2480 -4.1455 H 1 UNK 0.0661 20 H6 -0.4674 -4.8581 -3.1541 H 1 UNK 0.1088 @BOND 1 10 9 1 2 13 11 1 3 8 7 2 4 9 7 1 5 11 12 1 6 11 5 1 7 7 6 1 8 5 6 ar 9 5 4 ar 10 6 1 ar 11 4 3 ar 12 1 2 ar 13 3 2 ar 14 1 14 1 15 2 15 1 16 3 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF06589 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2970 -5.1340 2.0540 C.3 1 UNK 0.4342 2 F -1.1760 -6.4660 1.6450 F 1 UNK -0.1644 3 F1 -0.1940 -4.7860 2.8420 F 1 UNK -0.1644 4 F2 -2.4700 -4.9800 2.8000 F 1 UNK -0.1644 5 C1 -1.4160 -2.0350 -0.1190 C.ar 1 UNK -0.0443 6 C2 -1.3600 -2.8530 1.0100 C.ar 1 UNK -0.0309 7 C3 -1.3510 -4.2390 0.8430 C.ar 1 UNK 0.1436 8 N -1.3840 -4.7760 -0.3600 N.ar 1 UNK -0.2502 9 C4 -1.4320 -4.0400 -1.4520 C.ar 1 UNK 0.0422 10 C5 -1.4490 -2.6460 -1.3770 C.ar 1 UNK 0.0770 11 C6 -1.5030 -1.8290 -2.6060 C.2 1 UNK 0.3404 12 O -0.4740 -1.4770 -3.1470 O.2 1 UNK -0.2449 13 O1 -2.6930 -1.4740 -3.1270 O.3 1 UNK -0.4644 14 C7 -2.6700 -0.6700 -4.3370 C.3 1 UNK 0.0820 15 H -1.4326 -1.0071 -0.0284 H 1 UNK 0.0627 16 H1 -1.3257 -2.4394 1.9549 H 1 UNK 0.0638 17 H2 -1.4574 -4.5003 -2.3753 H 1 UNK 0.0838 18 H3 -3.6730 -0.4587 -4.6439 H 1 UNK 0.0661 19 H4 -2.1654 -1.2072 -5.1127 H 1 UNK 0.0661 20 H5 -2.1547 0.2480 -4.1455 H 1 UNK 0.0661 @BOND 1 14 13 1 2 12 11 2 3 13 11 1 4 11 10 1 5 9 10 ar 6 9 8 ar 7 10 5 ar 8 8 7 ar 9 5 6 ar 10 7 6 ar 11 7 1 1 12 2 1 1 13 1 4 1 14 1 3 1 15 5 15 1 16 6 16 1 17 9 17 1 18 14 18 1 19 14 19 1 20 14 20 1 @MOLECULE FDBF06590 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4160 -2.0350 -0.1190 C.ar 1 UNK -0.0331 2 C1 -1.3600 -2.8530 1.0100 C.ar 1 UNK -0.0399 3 C2 -1.3510 -4.2390 0.8430 C.ar 1 UNK 0.0284 4 N -1.3840 -4.7760 -0.3600 N.ar 1 UNK -0.2534 5 C3 -1.4320 -4.0400 -1.4520 C.ar 1 UNK 0.1204 6 C4 -1.4490 -2.6460 -1.3770 C.ar 1 UNK 0.0886 7 C5 -1.5030 -1.8290 -2.6060 C.2 1 UNK 0.3411 8 O -0.4740 -1.4770 -3.1470 O.2 1 UNK -0.2449 9 O1 -2.6930 -1.4740 -3.1270 O.3 1 UNK -0.4644 10 C6 -2.6700 -0.6700 -4.3370 C.3 1 UNK 0.0820 11 C7 -1.4670 -4.7130 -2.8010 C.3 1 UNK 0.2815 12 F -2.1060 -5.9520 -2.6870 F 1 UNK -0.2022 13 F1 -2.1700 -3.9080 -3.7040 F 1 UNK -0.2022 14 C8 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0388 15 H -1.3257 -2.4394 1.9549 H 1 UNK 0.0635 16 H1 -1.3181 -4.8514 1.6730 H 1 UNK 0.0830 17 H2 -3.6730 -0.4587 -4.6439 H 1 UNK 0.0661 18 H3 -2.1654 -1.2072 -5.1127 H 1 UNK 0.0661 19 H4 -2.1547 0.2480 -4.1455 H 1 UNK 0.0661 20 H5 -0.4674 -4.8581 -3.1541 H 1 UNK 0.1088 21 H6 -1.4774 -0.0909 -0.9599 H 1 UNK 0.0278 22 H7 -0.5439 -0.2098 0.5124 H 1 UNK 0.0278 23 H8 -2.2897 -0.2355 0.5803 H 1 UNK 0.0278 @BOND 1 10 9 1 2 13 11 1 3 8 7 2 4 9 7 1 5 11 12 1 6 11 5 1 7 7 6 1 8 5 6 ar 9 5 4 ar 10 6 1 ar 11 4 3 ar 12 1 14 1 13 1 2 ar 14 3 2 ar 15 2 15 1 16 3 16 1 17 10 17 1 18 10 18 1 19 10 19 1 20 11 20 1 21 14 21 1 22 14 22 1 23 14 23 1 @MOLECULE FDBF06591 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2970 -5.1340 2.0540 C.3 1 UNK 0.4342 2 F -1.1760 -6.4660 1.6450 F 1 UNK -0.1644 3 F1 -0.1940 -4.7860 2.8420 F 1 UNK -0.1644 4 F2 -2.4700 -4.9800 2.8000 F 1 UNK -0.1644 5 C1 -1.4160 -2.0350 -0.1190 C.ar 1 UNK -0.0330 6 C2 -1.3600 -2.8530 1.0100 C.ar 1 UNK -0.0280 7 C3 -1.3510 -4.2390 0.8430 C.ar 1 UNK 0.1438 8 N -1.3840 -4.7760 -0.3600 N.ar 1 UNK -0.2501 9 C4 -1.4320 -4.0400 -1.4520 C.ar 1 UNK 0.0424 10 C5 -1.4490 -2.6460 -1.3770 C.ar 1 UNK 0.0799 11 C6 -1.5030 -1.8290 -2.6060 C.2 1 UNK 0.3407 12 O -0.4740 -1.4770 -3.1470 O.2 1 UNK -0.2449 13 O1 -2.6930 -1.4740 -3.1270 O.3 1 UNK -0.4644 14 C7 -2.6700 -0.6700 -4.3370 C.3 1 UNK 0.0820 15 C8 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0388 16 H -1.3257 -2.4394 1.9549 H 1 UNK 0.0641 17 H1 -1.4574 -4.5003 -2.3753 H 1 UNK 0.0838 18 H2 -3.6730 -0.4587 -4.6439 H 1 UNK 0.0661 19 H3 -2.1654 -1.2072 -5.1127 H 1 UNK 0.0661 20 H4 -2.1547 0.2480 -4.1455 H 1 UNK 0.0661 21 H5 -1.4774 -0.0909 -0.9599 H 1 UNK 0.0278 22 H6 -0.5439 -0.2098 0.5124 H 1 UNK 0.0278 23 H7 -2.2897 -0.2355 0.5803 H 1 UNK 0.0278 @BOND 1 14 13 1 2 12 11 2 3 13 11 1 4 11 10 1 5 9 10 ar 6 9 8 ar 7 10 5 ar 8 8 7 ar 9 5 15 1 10 5 6 ar 11 7 6 ar 12 7 1 1 13 2 1 1 14 1 4 1 15 1 3 1 16 6 16 1 17 9 17 1 18 14 18 1 19 14 19 1 20 14 20 1 21 15 21 1 22 15 22 1 23 15 23 1 @MOLECULE FDBF06592 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4160 -2.0350 -0.1190 C.ar 1 UNK -0.0449 2 C1 -1.3600 -2.8530 1.0100 C.ar 1 UNK -0.0428 3 C2 -1.3510 -4.2390 0.8430 C.ar 1 UNK 0.0276 4 N -1.3840 -4.7760 -0.3600 N.ar 1 UNK -0.2624 5 C3 -1.4320 -4.0400 -1.4520 C.ar 1 UNK 0.0415 6 C4 -1.4490 -2.6460 -1.3770 C.ar 1 UNK 0.0770 7 C5 -1.5030 -1.8290 -2.6060 C.2 1 UNK 0.3404 8 O -0.4740 -1.4770 -3.1470 O.2 1 UNK -0.2449 9 O1 -2.6930 -1.4740 -3.1270 O.3 1 UNK -0.4644 10 C6 -2.6700 -0.6700 -4.3370 C.3 1 UNK 0.0820 11 H -1.4326 -1.0071 -0.0284 H 1 UNK 0.0627 12 H1 -1.3257 -2.4394 1.9549 H 1 UNK 0.0633 13 H2 -1.3181 -4.8514 1.6730 H 1 UNK 0.0829 14 H3 -1.4574 -4.5003 -2.3753 H 1 UNK 0.0838 15 H4 -3.6730 -0.4587 -4.6439 H 1 UNK 0.0661 16 H5 -2.1654 -1.2072 -5.1127 H 1 UNK 0.0661 17 H6 -2.1547 0.2480 -4.1455 H 1 UNK 0.0661 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 1 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 10 15 1 16 10 16 1 17 10 17 1 @MOLECULE FDBF06593 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3230 -2.2610 2.3660 C.ar 1 UNK 0.0647 2 S -2.7440 -1.8700 3.3420 S.2 1 UNK -0.0839 3 C1 -1.8110 -1.2260 4.7690 C.ar 1 UNK -0.0048 4 C2 -0.3460 -1.3750 4.3290 C.ar 1 UNK 0.0347 5 N -0.2530 -1.9500 3.0050 N.ar 1 UNK -0.2557 6 H -1.3492 -2.6776 1.4222 H 1 UNK 0.0907 7 H1 -2.1779 -0.8516 5.6580 H 1 UNK 0.0709 8 H2 0.4660 -1.1004 4.9036 H 1 UNK 0.0835 @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 @MOLECULE FDBF06594 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9670 -1.9810 -0.1860 C.ar 1 UNK 0.0158 2 S 5.8470 -0.8460 -1.4770 S.2 1 UNK 0.0281 3 N 7.4350 -1.0930 -2.0280 N.ar 1 UNK -0.1106 4 N1 7.9550 -1.9780 -1.2600 N.ar 1 UNK -0.1496 5 C1 7.2310 -2.4720 -0.2840 C.ar 1 UNK 0.0585 6 H 5.2429 -2.2315 0.5054 H 1 UNK 0.0724 7 H1 7.5964 -3.1855 0.3659 H 1 UNK 0.0854 @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 5 7 1 @MOLECULE FDBF06596 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6940 -1.4650 -3.8470 C.3 1 UNK -0.0376 2 C1 -0.9550 -2.7960 -3.7020 C.3 1 UNK -0.0636 3 C2 0.9280 1.8370 -5.7400 C.3 1 UNK -0.0093 4 N -0.0720 -0.2770 -2.4550 N.am 1 UNK -0.3038 5 C3 0.5310 0.4570 -3.4110 C.2 1 UNK 0.2719 6 O 1.6830 0.8180 -3.2640 O.2 1 UNK -0.2630 7 S -0.3500 0.8930 -4.8730 S.3 1 UNK -0.0711 8 C4 -1.4890 -0.6270 -2.5840 C.3 1 UNK 0.0208 9 C5 -2.3230 0.6520 -2.6790 C.3 1 UNK -0.0466 10 H -2.7386 -1.6505 -3.9862 H 1 UNK 0.0280 11 H1 -1.3098 -0.9344 -4.6930 H 1 UNK 0.0280 12 H2 -1.3390 -3.3268 -2.8560 H 1 UNK 0.0230 13 H3 0.0896 -2.6107 -3.5627 H 1 UNK 0.0230 14 H4 -1.0985 -3.3818 -4.5858 H 1 UNK 0.0230 15 H5 0.5421 2.1838 -6.6758 H 1 UNK 0.0345 16 H6 1.7775 1.2103 -5.9148 H 1 UNK 0.0345 17 H7 1.2199 2.6749 -5.1420 H 1 UNK 0.0345 18 H8 0.4397 -0.5781 -1.6697 H 1 UNK 0.1498 19 H9 -1.7970 -1.1908 -1.7283 H 1 UNK 0.0496 20 H10 -2.0151 1.2159 -3.5347 H 1 UNK 0.0247 21 H11 -2.1794 1.2379 -1.7952 H 1 UNK 0.0247 22 H12 -3.3578 0.3968 -2.7736 H 1 UNK 0.0247 @BOND 1 3 7 1 2 7 5 1 3 1 2 1 4 1 8 1 5 5 6 2 6 5 4 am 7 9 8 1 8 8 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 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 @MOLECULE FDBF06597 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9280 1.8370 -5.7400 C.3 1 UNK -0.0093 2 N -0.0720 -0.2770 -2.4550 N.am 1 UNK -0.3038 3 C1 0.5310 0.4570 -3.4110 C.2 1 UNK 0.2719 4 O 1.6830 0.8180 -3.2640 O.2 1 UNK -0.2630 5 S -0.3500 0.8930 -4.8730 S.3 1 UNK -0.0711 6 C2 0.1740 1.3640 -0.0170 C.3 1 UNK -0.0636 7 C3 0.0520 -0.1610 -0.0150 C.3 1 UNK -0.0376 8 C4 0.6890 -0.7260 -1.2860 C.3 1 UNK 0.0208 9 C5 0.6790 -2.2540 -1.2260 C.3 1 UNK -0.0466 10 H 0.5421 2.1838 -6.6758 H 1 UNK 0.0345 11 H1 1.7775 1.2103 -5.9148 H 1 UNK 0.0345 12 H2 1.2199 2.6749 -5.1420 H 1 UNK 0.0345 13 H3 -1.0242 -0.5116 -2.5421 H 1 UNK 0.1498 14 H4 -0.2717 1.7586 0.8721 H 1 UNK 0.0230 15 H5 -0.3285 1.7609 -0.8742 H 1 UNK 0.0230 16 H6 1.2075 1.6391 -0.0503 H 1 UNK 0.0230 17 H7 0.5545 -0.5577 0.8423 H 1 UNK 0.0280 18 H8 -0.9816 -0.4358 0.0180 H 1 UNK 0.0280 19 H9 1.6984 -0.3795 -1.3634 H 1 UNK 0.0496 20 H10 -0.3301 -2.6013 -1.1486 H 1 UNK 0.0247 21 H11 1.2353 -2.5811 -0.3725 H 1 UNK 0.0247 22 H12 1.1248 -2.6488 -2.1150 H 1 UNK 0.0247 @BOND 1 1 5 1 2 5 3 1 3 3 4 2 4 3 2 am 5 2 8 1 6 8 9 1 7 8 7 1 8 6 7 1 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 7 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1 @MOLECULE FDBF06599 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2120 -0.8800 0.5500 O.3 1 UNK -0.4341 2 C -2.3950 -0.5480 0.0010 C.2 1 UNK 0.5099 3 O1 -3.0270 0.3910 0.4420 O.2 1 UNK -0.2029 4 O2 -2.8770 -1.2550 -1.0370 O.3 1 UNK -0.4371 5 C1 -4.1310 -0.8060 -1.6150 C.3 1 UNK 0.0851 6 C2 -0.8070 -0.1470 1.7360 C.3 1 UNK 0.0931 7 C3 0.7040 -0.2900 1.9320 C.3 1 UNK -0.0305 8 H -4.4007 -1.4498 -2.4260 H 1 UNK 0.0662 9 H1 -4.0191 0.1949 -1.9762 H 1 UNK 0.0662 10 H2 -4.8974 -0.8323 -0.8687 H 1 UNK 0.0662 11 H3 -1.3165 -0.5412 2.5904 H 1 UNK 0.0696 12 H4 -1.0554 0.8871 1.6187 H 1 UNK 0.0696 13 H5 0.9521 -1.3242 2.0493 H 1 UNK 0.0262 14 H6 1.0029 0.2499 2.8061 H 1 UNK 0.0262 15 H7 1.2134 0.1043 1.0776 H 1 UNK 0.0262 @BOND 1 5 4 1 2 4 2 1 3 2 3 2 4 2 1 1 5 1 6 1 6 6 7 1 7 5 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBF06600 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.5160 0.5720 3.2570 N.am 1 UNK -0.0403 2 N1 -4.8850 0.2990 3.1600 N.2 1 UNK -0.0157 3 C -5.0500 -0.9290 2.7550 C.2 1 UNK 0.0846 4 C1 -3.7720 -1.5110 2.5810 C.3 1 UNK 0.1160 5 C2 -2.8330 -0.5350 2.9070 C.2 1 UNK 0.4107 6 O -1.4880 -0.6730 2.8770 O.2 1 UNK -0.2165 7 H -3.1188 1.4290 3.5344 H 1 UNK 0.4825 8 H1 -5.9555 -1.3957 2.5899 H 1 UNK 0.0848 9 H2 -3.6438 -1.8194 1.5645 H 1 UNK 0.0469 10 H3 -3.6574 -2.3743 3.2026 H 1 UNK 0.0469 @BOND 1 4 3 1 2 4 5 1 3 3 2 2 4 6 5 2 5 5 1 am 6 2 1 1 7 1 7 1 8 3 8 1 9 4 9 1 10 4 10 1 @MOLECULE FDBF06602 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6030 -3.7960 1.8070 C.ar 1 UNK 0.0171 2 C1 -5.3540 -4.3850 2.8250 C.ar 1 UNK -0.0403 3 C2 -6.3980 -5.2360 2.5050 C.ar 1 UNK -0.0582 4 C3 -6.6900 -5.5100 1.1750 C.ar 1 UNK -0.0615 5 C4 -5.9430 -4.9310 0.1650 C.ar 1 UNK -0.0611 6 C5 -4.9040 -4.0770 0.4730 C.ar 1 UNK -0.0513 7 C6 -5.0360 -4.0880 4.2670 C.3 1 UNK -0.0391 8 C7 -3.4890 -2.8820 2.1400 C.2 1 UNK 0.1504 9 O -2.3380 -3.2670 2.0490 O.2 1 UNK -0.2957 10 H -6.9599 -5.6673 3.2555 H 1 UNK 0.0620 11 H1 -7.4667 -6.1475 0.9396 H 1 UNK 0.0618 12 H2 -6.1634 -5.1384 -0.8216 H 1 UNK 0.0618 13 H3 -4.3492 -3.6459 -0.2829 H 1 UNK 0.0624 14 H4 -4.2048 -3.4162 4.3179 H 1 UNK 0.0278 15 H5 -4.7903 -4.9983 4.7729 H 1 UNK 0.0278 16 H6 -5.8870 -3.6386 4.7347 H 1 UNK 0.0278 17 H7 -3.6876 -1.9178 2.4495 H 1 UNK 0.1081 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 1 8 1 6 1 2 ar 7 9 8 2 8 3 2 ar 9 2 7 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 @MOLECULE FDBF06603 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 S -8.0160 -6.5980 0.7730 S.O2 1 UNK -0.0059 2 O -7.9990 -6.6600 -0.6470 O.2 1 UNK -0.1696 3 O1 -7.7700 -7.7550 1.5600 O.2 1 UNK -0.1696 4 C -9.5020 -5.7350 1.3550 C.3 1 UNK 0.0596 5 C1 -4.6030 -3.7960 1.8070 C.ar 1 UNK -0.0587 6 C2 -5.3540 -4.3850 2.8250 C.ar 1 UNK -0.0486 7 C3 -6.3980 -5.2360 2.5050 C.ar 1 UNK -0.0340 8 C4 -6.6900 -5.5100 1.1750 C.ar 1 UNK 0.0881 9 C5 -5.9430 -4.9310 0.1650 C.ar 1 UNK -0.0369 10 C6 -4.9040 -4.0770 0.4730 C.ar 1 UNK -0.0597 11 C7 -5.0360 -4.0880 4.2670 C.3 1 UNK -0.0397 12 H -9.6705 -4.8680 0.7510 H 1 UNK 0.0468 13 H1 -9.3663 -5.4388 2.3742 H 1 UNK 0.0468 14 H2 -10.3456 -6.3892 1.2830 H 1 UNK 0.0468 15 H3 -3.8281 -3.1552 2.0393 H 1 UNK 0.0620 16 H4 -6.9599 -5.6673 3.2555 H 1 UNK 0.0639 17 H5 -6.1634 -5.1384 -0.8216 H 1 UNK 0.0636 18 H6 -4.3492 -3.6459 -0.2829 H 1 UNK 0.0618 19 H7 -4.2048 -3.4162 4.3179 H 1 UNK 0.0278 20 H8 -4.7903 -4.9983 4.7729 H 1 UNK 0.0278 21 H9 -5.8870 -3.6386 4.7347 H 1 UNK 0.0278 @BOND 1 2 1 2 2 9 10 ar 3 9 8 ar 4 10 5 ar 5 1 8 1 6 1 4 1 7 1 3 2 8 8 7 ar 9 5 6 ar 10 7 6 ar 11 6 11 1 12 4 12 1 13 4 13 1 14 4 14 1 15 5 15 1 16 7 16 1 17 9 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF06604 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.5160 0.5720 3.2570 N.am 1 UNK -0.0251 2 N1 -4.8850 0.2990 3.1600 N.2 1 UNK -0.0137 3 C -5.0500 -0.9290 2.7550 C.2 1 UNK 0.0847 4 C1 -3.7720 -1.5110 2.5810 C.3 1 UNK 0.1160 5 C2 -2.8330 -0.5350 2.9070 C.2 1 UNK 0.4127 6 O -1.4880 -0.6730 2.8770 O.2 1 UNK -0.2165 7 C3 -2.8450 1.8930 5.2020 C.3 1 UNK -0.0033 8 C4 -2.9250 1.8450 3.6740 C.3 1 UNK 0.1700 9 H -5.9555 -1.3957 2.5899 H 1 UNK 0.0848 10 H1 -3.6438 -1.8194 1.5645 H 1 UNK 0.0469 11 H2 -3.6574 -2.3743 3.2026 H 1 UNK 0.0469 12 H3 -2.4132 2.8231 5.5075 H 1 UNK 0.0291 13 H4 -2.2373 1.0853 5.5529 H 1 UNK 0.0291 14 H5 -3.8287 1.8042 5.6136 H 1 UNK 0.0291 15 H6 -3.5328 2.6526 3.3229 H 1 UNK 0.1045 16 H7 -1.9416 1.9341 3.2619 H 1 UNK 0.1045 @BOND 1 4 3 1 2 4 5 1 3 3 2 2 4 6 5 2 5 5 1 am 6 2 1 1 7 1 8 1 8 8 7 1 9 3 9 1 10 4 10 1 11 4 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF06605 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.5160 0.5720 3.2570 N.am 1 UNK -0.0396 2 N1 -4.8850 0.2990 3.1600 N.2 1 UNK -0.0149 3 C -5.0500 -0.9290 2.7550 C.2 1 UNK 0.0948 4 C1 -3.7720 -1.5110 2.5810 C.3 1 UNK 0.1816 5 C2 -2.8330 -0.5350 2.9070 C.2 1 UNK 0.4208 6 O -1.4880 -0.6730 2.8770 O.2 1 UNK -0.2157 7 C3 -3.4890 -2.8820 2.1400 C.2 1 UNK 0.1426 8 O1 -2.3380 -3.2670 2.0490 O.2 1 UNK -0.2997 9 H -3.1188 1.4290 3.5344 H 1 UNK 0.4825 10 H1 -5.9555 -1.3957 2.5899 H 1 UNK 0.0855 11 H2 -3.5677 -2.5120 2.2628 H 1 UNK 0.0582 12 H3 -4.2662 -3.5197 1.9070 H 1 UNK 0.1040 @BOND 1 8 7 2 2 7 4 1 3 4 3 1 4 4 5 1 5 3 2 2 6 6 5 2 7 5 1 am 8 2 1 1 9 1 9 1 10 3 10 1 11 4 11 1 12 7 12 1 @MOLECULE FDBF06609 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 S -8.0160 -6.5980 0.7730 S.O2 1 UNK -0.0059 2 O -7.9990 -6.6600 -0.6470 O.2 1 UNK -0.1696 3 O1 -7.7700 -7.7550 1.5600 O.2 1 UNK -0.1696 4 C -9.5020 -5.7350 1.3550 C.3 1 UNK 0.0596 5 C1 -4.6030 -3.7960 1.8070 C.ar 1 UNK 0.0172 6 C2 -5.3540 -4.3850 2.8250 C.ar 1 UNK -0.0385 7 C3 -6.3980 -5.2360 2.5050 C.ar 1 UNK -0.0333 8 C4 -6.6900 -5.5100 1.1750 C.ar 1 UNK 0.0882 9 C5 -5.9430 -4.9310 0.1650 C.ar 1 UNK -0.0362 10 C6 -4.9040 -4.0770 0.4730 C.ar 1 UNK -0.0495 11 C7 -5.0360 -4.0880 4.2670 C.3 1 UNK -0.0390 12 C8 -3.4890 -2.8820 2.1400 C.2 1 UNK 0.1505 13 O2 -2.3380 -3.2670 2.0490 O.2 1 UNK -0.2957 14 H -9.6705 -4.8680 0.7510 H 1 UNK 0.0468 15 H1 -9.3663 -5.4388 2.3742 H 1 UNK 0.0468 16 H2 -10.3456 -6.3892 1.2830 H 1 UNK 0.0468 17 H3 -6.9599 -5.6673 3.2555 H 1 UNK 0.0639 18 H4 -6.1634 -5.1384 -0.8216 H 1 UNK 0.0637 19 H5 -4.3492 -3.6459 -0.2829 H 1 UNK 0.0625 20 H6 -4.2048 -3.4162 4.3179 H 1 UNK 0.0278 21 H7 -4.7903 -4.9983 4.7729 H 1 UNK 0.0278 22 H8 -5.8870 -3.6386 4.7347 H 1 UNK 0.0278 23 H9 -3.6876 -1.9178 2.4495 H 1 UNK 0.1081 @BOND 1 2 1 2 2 9 10 ar 3 9 8 ar 4 10 5 ar 5 1 8 1 6 1 4 1 7 1 3 2 8 8 7 ar 9 5 12 1 10 5 6 ar 11 13 12 2 12 7 6 ar 13 6 11 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 11 21 1 22 11 22 1 23 12 23 1 @MOLECULE FDBF06610 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6030 -3.7960 1.8070 C.ar 1 UNK 0.0205 2 C1 -5.3540 -4.3850 2.8250 C.ar 1 UNK 0.0011 3 C2 -6.3980 -5.2360 2.5050 C.ar 1 UNK 0.1204 4 C3 -6.6900 -5.5100 1.1750 C.ar 1 UNK -0.0199 5 C4 -5.9430 -4.9310 0.1650 C.ar 1 UNK -0.0576 6 C5 -4.9040 -4.0770 0.4730 C.ar 1 UNK -0.0511 7 C6 -5.0360 -4.0880 4.2670 C.3 1 UNK -0.0356 8 C7 -3.4890 -2.8820 2.1400 C.2 1 UNK 0.1506 9 O -2.3380 -3.2670 2.0490 O.2 1 UNK -0.2957 10 O1 -7.1360 -5.8080 3.4930 O.3 1 UNK -0.5065 11 H -7.4667 -6.1475 0.9396 H 1 UNK 0.0654 12 H1 -6.1634 -5.1384 -0.8216 H 1 UNK 0.0619 13 H2 -4.3492 -3.6459 -0.2829 H 1 UNK 0.0625 14 H3 -4.2048 -3.4162 4.3179 H 1 UNK 0.0279 15 H4 -4.7903 -4.9983 4.7729 H 1 UNK 0.0279 16 H5 -5.8870 -3.6386 4.7347 H 1 UNK 0.0279 17 H6 -3.6876 -1.9178 2.4495 H 1 UNK 0.1081 18 H7 -7.8426 -6.3840 3.2764 H 1 UNK 0.2921 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 1 8 1 6 1 2 ar 7 9 8 2 8 3 2 ar 9 3 10 1 10 2 7 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 10 18 1 @MOLECULE FDBF06611 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 S -8.0160 -6.5980 0.7730 S.O2 1 UNK -0.0024 2 O -7.9990 -6.6600 -0.6470 O.2 1 UNK -0.1695 3 O1 -7.7700 -7.7550 1.5600 O.2 1 UNK -0.1695 4 C -9.5020 -5.7350 1.3550 C.3 1 UNK 0.0597 5 C1 -4.6030 -3.7960 1.8070 C.ar 1 UNK -0.0553 6 C2 -5.3540 -4.3850 2.8250 C.ar 1 UNK -0.0071 7 C3 -6.3980 -5.2360 2.5050 C.ar 1 UNK 0.1444 8 C4 -6.6900 -5.5100 1.1750 C.ar 1 UNK 0.1293 9 C5 -5.9430 -4.9310 0.1650 C.ar 1 UNK -0.0333 10 C6 -4.9040 -4.0770 0.4730 C.ar 1 UNK -0.0595 11 C7 -5.0360 -4.0880 4.2670 C.3 1 UNK -0.0362 12 O2 -7.1360 -5.8080 3.4930 O.3 1 UNK -0.5046 13 H -9.6705 -4.8680 0.7510 H 1 UNK 0.0468 14 H1 -9.3663 -5.4388 2.3742 H 1 UNK 0.0468 15 H2 -10.3456 -6.3892 1.2830 H 1 UNK 0.0468 16 H3 -3.8281 -3.1552 2.0393 H 1 UNK 0.0621 17 H4 -6.1634 -5.1384 -0.8216 H 1 UNK 0.0638 18 H5 -4.3492 -3.6459 -0.2829 H 1 UNK 0.0618 19 H6 -4.2048 -3.4162 4.3179 H 1 UNK 0.0279 20 H7 -4.7903 -4.9983 4.7729 H 1 UNK 0.0279 21 H8 -5.8870 -3.6386 4.7347 H 1 UNK 0.0279 22 H9 -7.8426 -6.3840 3.2764 H 1 UNK 0.2922 @BOND 1 2 1 2 2 9 10 ar 3 9 8 ar 4 10 5 ar 5 1 8 1 6 1 4 1 7 1 3 2 8 8 7 ar 9 5 6 ar 10 7 6 ar 11 7 12 1 12 6 11 1 13 4 13 1 14 4 14 1 15 4 15 1 16 5 16 1 17 9 17 1 18 10 18 1 19 11 19 1 20 11 20 1 21 11 21 1 22 12 22 1 @MOLECULE FDBF06612 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.5160 0.5720 3.2570 N.am 1 UNK -0.0245 2 N1 -4.8850 0.2990 3.1600 N.2 1 UNK -0.0129 3 C -5.0500 -0.9290 2.7550 C.2 1 UNK 0.0948 4 C1 -3.7720 -1.5110 2.5810 C.3 1 UNK 0.1816 5 C2 -2.8330 -0.5350 2.9070 C.2 1 UNK 0.4227 6 O -1.4880 -0.6730 2.8770 O.2 1 UNK -0.2156 7 C3 -3.4890 -2.8820 2.1400 C.2 1 UNK 0.1426 8 O1 -2.3380 -3.2670 2.0490 O.2 1 UNK -0.2997 9 C4 -2.8450 1.8930 5.2020 C.3 1 UNK -0.0033 10 C5 -2.9250 1.8450 3.6740 C.3 1 UNK 0.1701 11 H -5.9555 -1.3957 2.5899 H 1 UNK 0.0855 12 H1 -3.5677 -2.5120 2.2628 H 1 UNK 0.0582 13 H2 -4.2662 -3.5197 1.9070 H 1 UNK 0.1040 14 H3 -2.4132 2.8231 5.5075 H 1 UNK 0.0291 15 H4 -2.2373 1.0853 5.5529 H 1 UNK 0.0291 16 H5 -3.8287 1.8042 5.6136 H 1 UNK 0.0291 17 H6 -3.5328 2.6526 3.3229 H 1 UNK 0.1045 18 H7 -1.9416 1.9341 3.2619 H 1 UNK 0.1045 @BOND 1 8 7 2 2 7 4 1 3 4 3 1 4 4 5 1 5 3 2 2 6 6 5 2 7 5 1 am 8 2 1 1 9 1 10 1 10 10 9 1 11 3 11 1 12 4 12 1 13 7 13 1 14 9 14 1 15 9 15 1 16 9 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF06613 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6030 -3.7960 1.8070 C.ar 1 UNK 0.0205 2 C1 -5.3540 -4.3850 2.8250 C.ar 1 UNK 0.0014 3 C2 -6.3980 -5.2360 2.5050 C.ar 1 UNK 0.1236 4 C3 -6.6900 -5.5100 1.1750 C.ar 1 UNK -0.0197 5 C4 -5.9430 -4.9310 0.1650 C.ar 1 UNK -0.0576 6 C5 -4.9040 -4.0770 0.4730 C.ar 1 UNK -0.0511 7 C6 -5.0360 -4.0880 4.2670 C.3 1 UNK -0.0356 8 C7 -3.4890 -2.8820 2.1400 C.2 1 UNK 0.1506 9 O -2.3380 -3.2670 2.0490 O.2 1 UNK -0.2957 10 C8 -6.6110 -6.9950 4.0900 C.3 1 UNK 0.0788 11 O1 -7.1360 -5.8080 3.4930 O.3 1 UNK -0.4948 12 H -7.4667 -6.1475 0.9396 H 1 UNK 0.0654 13 H1 -6.1634 -5.1384 -0.8216 H 1 UNK 0.0619 14 H2 -4.3492 -3.6459 -0.2829 H 1 UNK 0.0625 15 H3 -4.2048 -3.4162 4.3179 H 1 UNK 0.0279 16 H4 -4.7903 -4.9983 4.7729 H 1 UNK 0.0279 17 H5 -5.8870 -3.6386 4.7347 H 1 UNK 0.0279 18 H6 -3.6876 -1.9178 2.4495 H 1 UNK 0.1081 19 H7 -7.2833 -7.3408 4.8471 H 1 UNK 0.0660 20 H8 -5.6586 -6.7823 4.5288 H 1 UNK 0.0660 21 H9 -6.4979 -7.7509 3.3412 H 1 UNK 0.0660 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 1 8 1 6 1 2 ar 7 9 8 2 8 3 2 ar 9 3 11 1 10 2 7 1 11 11 10 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 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF06614 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 S -8.0160 -6.5980 0.7730 S.O2 1 UNK -0.0024 2 O -7.9990 -6.6600 -0.6470 O.2 1 UNK -0.1695 3 O1 -7.7700 -7.7550 1.5600 O.2 1 UNK -0.1695 4 C -9.5020 -5.7350 1.3550 C.3 1 UNK 0.0597 5 C1 -4.6030 -3.7960 1.8070 C.ar 1 UNK -0.0553 6 C2 -5.3540 -4.3850 2.8250 C.ar 1 UNK -0.0069 7 C3 -6.3980 -5.2360 2.5050 C.ar 1 UNK 0.1477 8 C4 -6.6900 -5.5100 1.1750 C.ar 1 UNK 0.1296 9 C5 -5.9430 -4.9310 0.1650 C.ar 1 UNK -0.0333 10 C6 -4.9040 -4.0770 0.4730 C.ar 1 UNK -0.0595 11 C7 -5.0360 -4.0880 4.2670 C.3 1 UNK -0.0362 12 C8 -6.6110 -6.9950 4.0900 C.3 1 UNK 0.0789 13 O2 -7.1360 -5.8080 3.4930 O.3 1 UNK -0.4929 14 H -9.6705 -4.8680 0.7510 H 1 UNK 0.0468 15 H1 -9.3663 -5.4388 2.3742 H 1 UNK 0.0468 16 H2 -10.3456 -6.3892 1.2830 H 1 UNK 0.0468 17 H3 -3.8281 -3.1552 2.0393 H 1 UNK 0.0621 18 H4 -6.1634 -5.1384 -0.8216 H 1 UNK 0.0638 19 H5 -4.3492 -3.6459 -0.2829 H 1 UNK 0.0618 20 H6 -4.2048 -3.4162 4.3179 H 1 UNK 0.0279 21 H7 -4.7903 -4.9983 4.7729 H 1 UNK 0.0279 22 H8 -5.8870 -3.6386 4.7347 H 1 UNK 0.0279 23 H9 -7.2833 -7.3408 4.8471 H 1 UNK 0.0660 24 H10 -5.6586 -6.7823 4.5288 H 1 UNK 0.0660 25 H11 -6.4979 -7.7509 3.3412 H 1 UNK 0.0660 @BOND 1 2 1 2 2 9 10 ar 3 9 8 ar 4 10 5 ar 5 1 8 1 6 1 4 1 7 1 3 2 8 8 7 ar 9 5 6 ar 10 7 6 ar 11 7 13 1 12 6 11 1 13 13 12 1 14 4 14 1 15 4 15 1 16 4 16 1 17 5 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 25 12 25 1 @MOLECULE FDBF06615 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6030 -3.7960 1.8070 C.ar 1 UNK -0.0554 2 C1 -5.3540 -4.3850 2.8250 C.ar 1 UNK -0.0088 3 C2 -6.3980 -5.2360 2.5050 C.ar 1 UNK 0.1234 4 C3 -6.6900 -5.5100 1.1750 C.ar 1 UNK -0.0197 5 C4 -5.9430 -4.9310 0.1650 C.ar 1 UNK -0.0583 6 C5 -4.9040 -4.0770 0.4730 C.ar 1 UNK -0.0613 7 C6 -5.0360 -4.0880 4.2670 C.3 1 UNK -0.0362 8 C7 -6.6110 -6.9950 4.0900 C.3 1 UNK 0.0868 9 O -7.1360 -5.8080 3.4930 O.3 1 UNK -0.4920 10 C8 -7.5130 -7.4260 5.2480 C.3 1 UNK -0.0307 11 H -3.8281 -3.1552 2.0393 H 1 UNK 0.0621 12 H1 -7.4667 -6.1475 0.9396 H 1 UNK 0.0654 13 H2 -6.1634 -5.1384 -0.8216 H 1 UNK 0.0619 14 H3 -4.3492 -3.6459 -0.2829 H 1 UNK 0.0618 15 H4 -4.2048 -3.4162 4.3179 H 1 UNK 0.0279 16 H5 -4.7903 -4.9983 4.7729 H 1 UNK 0.0279 17 H6 -5.8870 -3.6386 4.7347 H 1 UNK 0.0279 18 H7 -5.6250 -6.8027 4.4585 H 1 UNK 0.0694 19 H8 -6.5729 -7.7750 3.3585 H 1 UNK 0.0694 20 H9 -7.5513 -6.6461 5.9796 H 1 UNK 0.0262 21 H10 -7.1196 -8.3151 5.6947 H 1 UNK 0.0262 22 H11 -8.4990 -7.6182 4.8796 H 1 UNK 0.0262 @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 3 9 1 8 2 7 1 9 9 8 1 10 8 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 7 17 1 18 8 18 1 19 8 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF06616 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.5160 0.5720 3.2570 N.am 1 UNK -0.0396 2 N1 -4.8850 0.2990 3.1600 N.2 1 UNK -0.0149 3 C -5.0500 -0.9290 2.7550 C.2 1 UNK 0.0954 4 C1 -3.7720 -1.5110 2.5810 C.3 1 UNK 0.1891 5 C2 -2.8330 -0.5350 2.9070 C.2 1 UNK 0.4214 6 O -1.4880 -0.6730 2.8770 O.2 1 UNK -0.2157 7 C3 -4.6030 -3.7960 1.8070 C.ar 1 UNK 0.0216 8 C4 -5.3540 -4.3850 2.8250 C.ar 1 UNK -0.0399 9 C5 -6.3980 -5.2360 2.5050 C.ar 1 UNK -0.0582 10 C6 -6.6900 -5.5100 1.1750 C.ar 1 UNK -0.0615 11 C7 -5.9430 -4.9310 0.1650 C.ar 1 UNK -0.0611 12 C8 -4.9040 -4.0770 0.4730 C.ar 1 UNK -0.0510 13 C9 -5.0360 -4.0880 4.2670 C.3 1 UNK -0.0390 14 C10 -3.4890 -2.8820 2.1400 C.2 1 UNK 0.1857 15 O1 -2.3380 -3.2670 2.0490 O.2 1 UNK -0.2907 16 H -3.1188 1.4290 3.5344 H 1 UNK 0.4825 17 H1 -5.9555 -1.3957 2.5899 H 1 UNK 0.0856 18 H2 -3.5677 -2.5120 2.2628 H 1 UNK 0.0589 19 H3 -6.9599 -5.6673 3.2555 H 1 UNK 0.0620 20 H4 -7.4667 -6.1475 0.9396 H 1 UNK 0.0618 21 H5 -6.1634 -5.1384 -0.8216 H 1 UNK 0.0618 22 H6 -4.3492 -3.6459 -0.2829 H 1 UNK 0.0625 23 H7 -4.2048 -3.4162 4.3179 H 1 UNK 0.0278 24 H8 -4.7903 -4.9983 4.7729 H 1 UNK 0.0278 25 H9 -5.8870 -3.6386 4.7347 H 1 UNK 0.0278 @BOND 1 11 12 ar 2 11 10 ar 3 12 7 ar 4 10 9 ar 5 7 14 1 6 7 8 ar 7 15 14 2 8 14 4 1 9 9 8 ar 10 4 3 1 11 4 5 1 12 3 2 2 13 8 13 1 14 6 5 2 15 5 1 am 16 2 1 1 17 1 16 1 18 3 17 1 19 4 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 FDBF06620 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.5160 0.5720 3.2570 N.am 1 UNK -0.0244 2 N1 -4.8850 0.2990 3.1600 N.2 1 UNK -0.0129 3 C -5.0500 -0.9290 2.7550 C.2 1 UNK 0.0955 4 C1 -3.7720 -1.5110 2.5810 C.3 1 UNK 0.1892 5 C2 -2.8330 -0.5350 2.9070 C.2 1 UNK 0.4234 6 C3 -2.8450 1.8930 5.2020 C.3 1 UNK -0.0033 7 C4 -2.9250 1.8450 3.6740 C.3 1 UNK 0.1701 8 C5 -4.6030 -3.7960 1.8070 C.ar 1 UNK 0.0216 9 C6 -5.3540 -4.3850 2.8250 C.ar 1 UNK -0.0399 10 C7 -6.3980 -5.2360 2.5050 C.ar 1 UNK -0.0582 11 C8 -6.6900 -5.5100 1.1750 C.ar 1 UNK -0.0615 12 C9 -5.9430 -4.9310 0.1650 C.ar 1 UNK -0.0611 13 C10 -4.9040 -4.0770 0.4730 C.ar 1 UNK -0.0510 14 C11 -5.0360 -4.0880 4.2670 C.3 1 UNK -0.0390 15 C12 -3.4890 -2.8820 2.1400 C.2 1 UNK 0.1857 16 O -2.3380 -3.2670 2.0490 O.2 1 UNK -0.2907 17 O1 -1.4880 -0.6730 2.8770 O.2 1 UNK -0.2156 18 H -5.9555 -1.3957 2.5899 H 1 UNK 0.0856 19 H1 -3.5677 -2.5120 2.2628 H 1 UNK 0.0589 20 H2 -2.4132 2.8231 5.5075 H 1 UNK 0.0291 21 H3 -2.2373 1.0853 5.5529 H 1 UNK 0.0291 22 H4 -3.8287 1.8042 5.6136 H 1 UNK 0.0291 23 H5 -3.5328 2.6526 3.3229 H 1 UNK 0.1045 24 H6 -1.9416 1.9341 3.2619 H 1 UNK 0.1045 25 H7 -6.9599 -5.6673 3.2555 H 1 UNK 0.0620 26 H8 -7.4667 -6.1475 0.9396 H 1 UNK 0.0618 27 H9 -6.1634 -5.1384 -0.8216 H 1 UNK 0.0618 28 H10 -4.3492 -3.6459 -0.2829 H 1 UNK 0.0625 29 H11 -4.2048 -3.4162 4.3179 H 1 UNK 0.0278 30 H12 -4.7903 -4.9983 4.7729 H 1 UNK 0.0278 31 H13 -5.8870 -3.6386 4.7347 H 1 UNK 0.0278 @BOND 1 12 13 ar 2 12 11 ar 3 13 8 ar 4 11 10 ar 5 8 15 1 6 8 9 ar 7 16 15 2 8 15 4 1 9 10 9 ar 10 4 3 1 11 4 5 1 12 3 2 2 13 9 14 1 14 17 5 2 15 5 1 am 16 2 1 1 17 1 7 1 18 7 6 1 19 3 18 1 20 4 19 1 21 6 20 1 22 6 21 1 23 6 22 1 24 7 23 1 25 7 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 14 31 1 @MOLECULE FDBF06622 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6030 -3.7960 1.8070 C.ar 1 UNK 0.0205 2 C1 -5.3540 -4.3850 2.8250 C.ar 1 UNK 0.0014 3 C2 -6.3980 -5.2360 2.5050 C.ar 1 UNK 0.1240 4 C3 -6.6900 -5.5100 1.1750 C.ar 1 UNK -0.0196 5 C4 -5.9430 -4.9310 0.1650 C.ar 1 UNK -0.0576 6 C5 -4.9040 -4.0770 0.4730 C.ar 1 UNK -0.0511 7 C6 -5.0360 -4.0880 4.2670 C.3 1 UNK -0.0356 8 C7 -3.4890 -2.8820 2.1400 C.2 1 UNK 0.1506 9 O -2.3380 -3.2670 2.0490 O.2 1 UNK -0.2957 10 C8 -6.6110 -6.9950 4.0900 C.3 1 UNK 0.0868 11 O1 -7.1360 -5.8080 3.4930 O.3 1 UNK -0.4920 12 C9 -7.5130 -7.4260 5.2480 C.3 1 UNK -0.0307 13 H -7.4667 -6.1475 0.9396 H 1 UNK 0.0654 14 H1 -6.1634 -5.1384 -0.8216 H 1 UNK 0.0619 15 H2 -4.3492 -3.6459 -0.2829 H 1 UNK 0.0625 16 H3 -4.2048 -3.4162 4.3179 H 1 UNK 0.0279 17 H4 -4.7903 -4.9983 4.7729 H 1 UNK 0.0279 18 H5 -5.8870 -3.6386 4.7347 H 1 UNK 0.0279 19 H6 -3.6876 -1.9178 2.4495 H 1 UNK 0.1081 20 H7 -5.6250 -6.8027 4.4585 H 1 UNK 0.0694 21 H8 -6.5729 -7.7750 3.3585 H 1 UNK 0.0694 22 H9 -7.5513 -6.6461 5.9796 H 1 UNK 0.0262 23 H10 -7.1196 -8.3151 5.6947 H 1 UNK 0.0262 24 H11 -8.4990 -7.6182 4.8796 H 1 UNK 0.0262 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 1 8 1 6 1 2 ar 7 9 8 2 8 3 2 ar 9 3 11 1 10 2 7 1 11 11 10 1 12 10 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 10 20 1 21 10 21 1 22 12 22 1 23 12 23 1 24 12 24 1 @MOLECULE FDBF06623 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.6030 -3.7960 1.8070 C.ar 1 UNK -0.0553 2 C1 -5.3540 -4.3850 2.8250 C.ar 1 UNK -0.0069 3 C2 -6.3980 -5.2360 2.5050 C.ar 1 UNK 0.1481 4 C3 -6.6900 -5.5100 1.1750 C.ar 1 UNK 0.1296 5 C4 -5.9430 -4.9310 0.1650 C.ar 1 UNK -0.0333 6 C5 -4.9040 -4.0770 0.4730 C.ar 1 UNK -0.0595 7 C6 -5.0360 -4.0880 4.2670 C.3 1 UNK -0.0362 8 C7 -6.6110 -6.9950 4.0900 C.3 1 UNK 0.0869 9 O -7.1360 -5.8080 3.4930 O.3 1 UNK -0.4901 10 C8 -7.5130 -7.4260 5.2480 C.3 1 UNK -0.0307 11 S -8.0160 -6.5980 0.7730 S.O2 1 UNK -0.0024 12 O1 -7.9990 -6.6600 -0.6470 O.2 1 UNK -0.1695 13 O2 -7.7700 -7.7550 1.5600 O.2 1 UNK -0.1695 14 C9 -9.5020 -5.7350 1.3550 C.3 1 UNK 0.0597 15 H -3.8281 -3.1552 2.0393 H 1 UNK 0.0621 16 H1 -6.1634 -5.1384 -0.8216 H 1 UNK 0.0638 17 H2 -4.3492 -3.6459 -0.2829 H 1 UNK 0.0618 18 H3 -4.2048 -3.4162 4.3179 H 1 UNK 0.0279 19 H4 -4.7903 -4.9983 4.7729 H 1 UNK 0.0279 20 H5 -5.8870 -3.6386 4.7347 H 1 UNK 0.0279 21 H6 -5.6250 -6.8027 4.4585 H 1 UNK 0.0694 22 H7 -6.5729 -7.7750 3.3585 H 1 UNK 0.0694 23 H8 -7.5513 -6.6461 5.9796 H 1 UNK 0.0262 24 H9 -7.1196 -8.3151 5.6947 H 1 UNK 0.0262 25 H10 -8.4990 -7.6182 4.8796 H 1 UNK 0.0262 26 H11 -9.6705 -4.8680 0.7510 H 1 UNK 0.0468 27 H12 -9.3663 -5.4388 2.3742 H 1 UNK 0.0468 28 H13 -10.3456 -6.3892 1.2830 H 1 UNK 0.0468 @BOND 1 12 11 2 2 5 6 ar 3 5 4 ar 4 6 1 ar 5 11 4 1 6 11 14 1 7 11 13 2 8 4 3 ar 9 1 2 ar 10 3 2 ar 11 3 9 1 12 2 7 1 13 9 8 1 14 8 10 1 15 1 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 14 26 1 27 14 27 1 28 14 28 1 @MOLECULE FDBF06625 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9120 0.8020 -3.0020 C.3 1 UNK 0.1816 2 C1 0.9740 1.4630 -4.2260 C.2 1 UNK 0.4225 3 N 2.1920 2.0300 -4.3090 N.am 1 UNK -0.0269 4 N1 2.9060 1.7250 -3.1460 N.2 1 UNK -0.0132 5 C2 2.1600 0.9980 -2.3630 C.2 1 UNK 0.0948 6 O -0.0090 1.5280 -5.1540 O.2 1 UNK -0.2157 7 C3 2.6880 2.8290 -5.4320 C.3 1 UNK 0.1628 8 C4 -0.2280 0.0410 -2.4760 C.2 1 UNK 0.1426 9 O1 -1.2140 -0.1320 -3.1670 O.2 1 UNK -0.2997 10 H 0.0705 0.2686 -2.6117 H 1 UNK 0.0582 11 H1 2.4316 0.6293 -1.4382 H 1 UNK 0.0855 12 H2 1.9288 2.8989 -6.1828 H 1 UNK 0.1011 13 H3 3.5570 2.3616 -5.8459 H 1 UNK 0.1011 14 H4 2.9405 3.8101 -5.0876 H 1 UNK 0.1011 15 H5 -0.1928 -0.3470 -1.5204 H 1 UNK 0.1040 @BOND 1 7 3 1 2 6 2 2 3 3 2 am 4 3 4 1 5 2 1 1 6 9 8 2 7 4 5 2 8 1 8 1 9 1 5 1 10 1 10 1 11 5 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF06626 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9120 0.8020 -3.0020 C.3 1 UNK 0.1892 2 C1 0.9740 1.4630 -4.2260 C.2 1 UNK 0.4231 3 N 2.1920 2.0300 -4.3090 N.am 1 UNK -0.0268 4 N1 2.9060 1.7250 -3.1460 N.2 1 UNK -0.0131 5 C2 2.1600 0.9980 -2.3630 C.2 1 UNK 0.0955 6 O -0.0090 1.5280 -5.1540 O.2 1 UNK -0.2156 7 C3 2.6880 2.8290 -5.4320 C.3 1 UNK 0.1628 8 C4 -0.2280 0.0410 -2.4760 C.2 1 UNK 0.1857 9 O1 -1.2140 -0.1320 -3.1670 O.2 1 UNK -0.2907 10 C5 -0.5660 1.8010 -0.2060 C.3 1 UNK -0.0390 11 C6 -0.3400 0.3240 -0.0060 C.ar 1 UNK -0.0399 12 C7 -0.2860 -0.2070 1.2810 C.ar 1 UNK -0.0582 13 C8 -0.0810 -1.5780 1.4600 C.ar 1 UNK -0.0615 14 C9 0.0780 -2.4030 0.3650 C.ar 1 UNK -0.0611 15 C10 0.0320 -1.8820 -0.9130 C.ar 1 UNK -0.0510 16 C11 -0.1780 -0.5150 -1.1060 C.ar 1 UNK 0.0216 17 H 0.0705 0.2686 -2.6117 H 1 UNK 0.0589 18 H1 2.4316 0.6293 -1.4382 H 1 UNK 0.0856 19 H2 1.9288 2.8989 -6.1828 H 1 UNK 0.1011 20 H3 3.5570 2.3616 -5.8459 H 1 UNK 0.1011 21 H4 2.9405 3.8101 -5.0876 H 1 UNK 0.1011 22 H5 -0.5769 2.0216 -1.2530 H 1 UNK 0.0278 23 H6 0.2223 2.3495 0.2659 H 1 UNK 0.0278 24 H7 -1.5037 2.0802 0.2271 H 1 UNK 0.0278 25 H8 -0.3971 0.4106 2.1003 H 1 UNK 0.0620 26 H9 -0.0485 -1.9740 2.4124 H 1 UNK 0.0618 27 H10 0.2320 -3.4142 0.5020 H 1 UNK 0.0618 28 H11 0.1531 -2.5043 -1.7273 H 1 UNK 0.0625 @BOND 1 7 3 1 2 6 2 2 3 3 2 am 4 3 4 1 5 2 1 1 6 9 8 2 7 4 5 2 8 1 8 1 9 1 5 1 10 8 16 1 11 16 15 ar 12 16 11 ar 13 15 14 ar 14 10 11 1 15 11 12 ar 16 14 13 ar 17 12 13 ar 18 1 17 1 19 5 18 1 20 7 19 1 21 7 20 1 22 7 21 1 23 10 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 @MOLECULE FDBF06627 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4570 0.6740 2.4540 C.3 1 UNK 0.0237 2 C1 -1.7740 1.0190 3.1230 C.3 1 UNK -0.0128 3 C2 -1.4020 2.2410 3.9920 C.3 1 UNK 0.0703 4 O 0.0160 2.0560 4.1710 O.3 1 UNK -0.2997 5 N 0.4890 1.2890 3.0820 N.4 1 UNK -0.2012 6 H -0.4770 0.9887 1.4315 H 1 UNK 0.0448 7 H1 -0.2935 -0.3830 2.4839 H 1 UNK 0.0448 8 H2 -2.1243 0.2081 3.7269 H 1 UNK 0.0301 9 H3 -2.5646 1.2155 2.4293 H 1 UNK 0.0301 10 H4 -1.9183 2.2241 4.9291 H 1 UNK 0.0580 11 H5 -1.6639 3.1807 3.5524 H 1 UNK 0.0580 12 H6 0.9640 1.9107 2.4276 H 1 UNK 0.1538 @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 5 12 1 @MOLECULE FDBF06628 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4000 -1.0160 1.6210 C.ar 1 UNK 0.0854 2 C1 -0.6980 -1.4670 2.3470 C.ar 1 UNK 0.1458 3 C2 -0.5180 -2.0210 3.5990 C.ar 1 UNK -0.0246 4 C3 0.7520 -2.1230 4.1470 C.ar 1 UNK -0.0589 5 C4 1.8500 -1.6780 3.4470 C.ar 1 UNK -0.0598 6 C5 1.6880 -1.1190 2.1740 C.ar 1 UNK -0.0363 7 F -1.9390 -1.3730 1.8220 F 1 UNK -0.2035 8 C6 0.2300 0.9920 0.1900 C.3 1 UNK 0.0230 9 N 0.2240 -0.4630 0.3590 N.pl3 1 UNK -0.2122 10 S 0.0060 -1.4480 -0.9540 S.3 1 UNK -0.0036 11 O -0.5300 -2.6460 -0.4090 O.3 1 UNK -0.2641 12 O1 -0.7450 -0.6580 -1.8650 O.3 1 UNK -0.2641 13 H -1.3343 -2.3616 4.1307 H 1 UNK 0.0647 14 H1 0.8743 -2.5350 5.0852 H 1 UNK 0.0618 15 H2 2.7923 -1.7564 3.8604 H 1 UNK 0.0618 16 H3 2.5087 -0.7848 1.6451 H 1 UNK 0.0637 17 H4 0.0815 1.2318 -0.8422 H 1 UNK 0.0446 18 H5 1.1704 1.3850 0.5158 H 1 UNK 0.0446 19 H6 -0.5575 1.4220 0.7729 H 1 UNK 0.0446 20 H7 -0.6883 -3.2835 -1.1228 H 1 UNK 0.2435 21 H8 -0.9168 -1.1695 -2.6711 H 1 UNK 0.2435 @BOND 1 12 10 1 2 10 11 1 3 10 9 1 4 8 9 1 5 9 1 1 6 1 6 ar 7 1 2 ar 8 7 2 1 9 6 5 ar 10 2 3 ar 11 5 4 ar 12 3 4 ar 13 3 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 11 20 1 21 12 21 1 @MOLECULE FDBF06629 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8580 -0.6420 1.4210 C.2 1 UNK 0.1503 2 O 2.7040 -0.0440 0.3740 O.2 1 UNK -0.2957 3 C1 0.4000 -1.0160 1.6210 C.ar 1 UNK -0.0162 4 C2 -0.6980 -1.4670 2.3470 C.ar 1 UNK 0.1241 5 C3 -0.5180 -2.0210 3.5990 C.ar 1 UNK -0.0264 6 C4 0.7520 -2.1230 4.1470 C.ar 1 UNK -0.0584 7 C5 1.8500 -1.6780 3.4470 C.ar 1 UNK -0.0514 8 C6 1.6880 -1.1190 2.1740 C.ar 1 UNK 0.0169 9 F -1.9390 -1.3730 1.8220 F 1 UNK -0.2055 10 H 3.8094 -0.8150 1.7815 H 1 UNK 0.1081 11 H1 0.2694 -0.6083 0.6820 H 1 UNK 0.0653 12 H2 -1.3343 -2.3616 4.1307 H 1 UNK 0.0646 13 H3 0.8743 -2.5350 5.0852 H 1 UNK 0.0619 14 H4 2.7923 -1.7564 3.8604 H 1 UNK 0.0624 @BOND 1 2 1 2 2 1 8 1 3 3 8 ar 4 3 4 ar 5 9 4 1 6 8 7 ar 7 4 5 ar 8 7 6 ar 9 5 6 ar 10 1 10 1 11 3 11 1 12 5 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF06630 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6820 -1.7320 -1.5890 C.3 1 UNK 0.3669 2 F 2.4350 -2.4140 -0.6280 F 1 UNK -0.1822 3 F1 1.6140 -2.4980 -2.7580 F 1 UNK -0.1822 4 C1 0.2300 0.9920 0.1900 C.3 1 UNK 0.0057 5 N 0.2240 -0.4630 0.3590 N.3 1 UNK -0.1923 6 S 0.0060 -1.4480 -0.9540 S.O2 1 UNK 0.0912 7 O -0.5300 -2.6460 -0.4090 O.2 1 UNK -0.1527 8 O1 -0.7450 -0.6580 -1.8650 O.2 1 UNK -0.1527 9 H 2.1459 -0.7923 -1.8047 H 1 UNK 0.1292 10 H1 0.3824 1.4607 1.1397 H 1 UNK 0.0405 11 H2 -0.7078 1.3076 -0.2171 H 1 UNK 0.0405 12 H3 1.0198 1.2705 -0.4760 H 1 UNK 0.0405 13 H4 1.1226 -0.7154 0.7705 H 1 UNK 0.1475 @BOND 1 3 1 1 2 8 6 2 3 1 6 1 4 1 2 1 5 6 7 2 6 6 5 1 7 4 5 1 8 1 9 1 9 4 10 1 10 4 11 1 11 4 12 1 12 5 13 1 @MOLECULE FDBF06631 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.6820 -1.7320 -1.5890 C.3 1 UNK 0.3701 2 F 2.4350 -2.4140 -0.6280 F 1 UNK -0.1818 3 F1 1.6140 -2.4980 -2.7580 F 1 UNK -0.1818 4 C1 0.4000 -1.0160 1.6210 C.ar 1 UNK 0.0859 5 C2 -0.6980 -1.4670 2.3470 C.ar 1 UNK 0.1458 6 C3 -0.5180 -2.0210 3.5990 C.ar 1 UNK -0.0246 7 C4 0.7520 -2.1230 4.1470 C.ar 1 UNK -0.0589 8 C5 1.8500 -1.6780 3.4470 C.ar 1 UNK -0.0598 9 C6 1.6880 -1.1190 2.1740 C.ar 1 UNK -0.0363 10 F2 -1.9390 -1.3730 1.8220 F 1 UNK -0.2035 11 C7 0.2300 0.9920 0.1900 C.3 1 UNK 0.0235 12 N 0.2240 -0.4630 0.3590 N.pl3 1 UNK -0.2026 13 S 0.0060 -1.4480 -0.9540 S.O2 1 UNK 0.1075 14 O -0.5300 -2.6460 -0.4090 O.2 1 UNK -0.1494 15 O1 -0.7450 -0.6580 -1.8650 O.2 1 UNK -0.1494 16 H 2.1459 -0.7923 -1.8047 H 1 UNK 0.1296 17 H1 -1.3343 -2.3616 4.1307 H 1 UNK 0.0647 18 H2 0.8743 -2.5350 5.0852 H 1 UNK 0.0618 19 H3 2.7923 -1.7564 3.8604 H 1 UNK 0.0618 20 H4 2.5087 -0.7848 1.6451 H 1 UNK 0.0637 21 H5 0.0815 1.2318 -0.8422 H 1 UNK 0.0446 22 H6 1.1704 1.3850 0.5158 H 1 UNK 0.0446 23 H7 -0.5575 1.4220 0.7729 H 1 UNK 0.0446 @BOND 1 3 1 1 2 15 13 2 3 1 13 1 4 1 2 1 5 13 14 2 6 13 12 1 7 11 12 1 8 12 4 1 9 4 9 ar 10 4 5 ar 11 10 5 1 12 9 8 ar 13 5 6 ar 14 8 7 ar 15 6 7 ar 16 1 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 FDBF06632 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2290 -0.8900 1.9410 C.ar 1 UNK 0.1194 2 N 5.2760 -0.3280 1.3480 N.ar 1 UNK -0.2241 3 C1 6.4990 -0.5450 1.8160 C.ar 1 UNK 0.1194 4 N1 6.6770 -1.3340 2.8690 N.ar 1 UNK -0.2241 5 C2 5.6320 -1.9010 3.4570 C.ar 1 UNK 0.1194 6 N2 4.4070 -1.6790 2.9940 N.ar 1 UNK -0.2241 7 H 3.2772 -0.7135 1.5834 H 1 UNK 0.1048 8 H1 7.3118 -0.1004 1.3613 H 1 UNK 0.1048 9 H2 5.7708 -2.5150 4.2748 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 1 7 1 8 3 8 1 9 5 9 1 @MOLECULE FDBF06633 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3220 0.5820 4.0810 C.3 1 UNK -0.0267 2 C1 -1.9130 1.5320 5.1770 C.2 1 UNK 0.0450 3 C2 -2.5960 2.6370 5.3770 C.2 1 UNK 0.1205 4 Cl -3.9690 3.0020 4.3800 Cl 1 UNK -0.0693 5 Cl1 -2.1250 3.7320 6.6400 Cl 1 UNK -0.0693 6 Cl2 -0.5400 1.1680 6.1740 Cl 1 UNK -0.0861 7 H -3.1824 0.9690 3.5762 H 1 UNK 0.0287 8 H1 -2.5564 -0.3720 4.5050 H 1 UNK 0.0287 9 H2 -1.5176 0.4745 3.3836 H 1 UNK 0.0287 @BOND 1 1 2 1 2 4 3 1 3 2 3 2 4 2 6 1 5 3 5 1 6 1 7 1 7 1 8 1 8 1 9 1 @MOLECULE FDBF06634 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9130 1.5320 5.1770 C.2 1 UNK 0.0342 2 C1 -2.5960 2.6370 5.3770 C.2 1 UNK 0.1176 3 Cl -3.9690 3.0020 4.3800 Cl 1 UNK -0.0696 4 Cl1 -2.1250 3.7320 6.6400 Cl 1 UNK -0.0696 5 Cl2 -0.5400 1.1680 6.1740 Cl 1 UNK -0.0896 6 H -2.1932 0.8808 4.4270 H 1 UNK 0.0770 @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 4 1 5 1 6 1 @MOLECULE FDBF06635 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.2780 2.2970 -2.7970 C.3 1 UNK 0.0789 2 S -0.0240 0.2130 -4.8950 S.3 1 UNK -0.0648 3 O 1.2270 -0.0320 -5.5240 O.3 1 UNK -0.2764 4 O1 -1.2720 -0.0660 -5.5130 O.3 1 UNK -0.2764 5 O2 -2.1920 1.6750 -3.4860 O.3 1 UNK -0.4932 6 C1 -0.0450 1.9260 -4.4810 C.ar 1 UNK 0.1220 7 C2 -1.1390 2.4660 -3.8200 C.ar 1 UNK 0.1444 8 C3 -1.1500 3.8140 -3.4900 C.ar 1 UNK -0.0181 9 C4 -0.0790 4.6160 -3.8310 C.ar 1 UNK -0.0582 10 C5 1.0070 4.0760 -4.4950 C.ar 1 UNK -0.0597 11 C6 1.0240 2.7330 -4.8200 C.ar 1 UNK -0.0337 12 H -4.0357 1.5691 -2.5947 H 1 UNK 0.0660 13 H1 -3.6861 3.0772 -3.4050 H 1 UNK 0.0660 14 H2 -2.9255 2.7106 -1.8753 H 1 UNK 0.0660 15 H3 1.2864 -0.9679 -5.7721 H 1 UNK 0.2421 16 H4 -1.3079 -1.0032 -5.7604 H 1 UNK 0.2421 17 H5 -1.9581 4.2167 -2.9901 H 1 UNK 0.0655 18 H6 -0.0891 5.6194 -3.5901 H 1 UNK 0.0619 19 H7 1.8066 4.6772 -4.7484 H 1 UNK 0.0618 20 H8 1.8355 2.3326 -5.3161 H 1 UNK 0.0638 @BOND 1 3 2 1 2 4 2 1 3 2 6 1 4 11 10 ar 5 11 6 ar 6 10 9 ar 7 6 7 ar 8 9 8 ar 9 7 8 ar 10 7 5 1 11 5 1 1 12 1 12 1 13 1 13 1 14 1 14 1 15 3 15 1 16 4 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF06636 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3610 1.2560 -2.5080 C.3 1 UNK 0.0567 2 Cl -3.7170 0.0180 -1.3650 Cl 1 UNK -0.1219 3 C1 -3.2780 2.2970 -2.7970 C.3 1 UNK 0.1029 4 O -2.1920 1.6750 -3.4860 O.3 1 UNK -0.4908 5 C2 -0.0450 1.9260 -4.4810 C.ar 1 UNK -0.0199 6 C3 -1.1390 2.4660 -3.8200 C.ar 1 UNK 0.1206 7 C4 -1.1500 3.8140 -3.4900 C.ar 1 UNK -0.0199 8 C5 -0.0790 4.6160 -3.8310 C.ar 1 UNK -0.0583 9 C6 1.0070 4.0760 -4.4950 C.ar 1 UNK -0.0615 10 C7 1.0240 2.7330 -4.8200 C.ar 1 UNK -0.0583 11 H -4.6516 0.7808 -3.4216 H 1 UNK 0.0463 12 H1 -5.2103 1.7376 -2.0701 H 1 UNK 0.0463 13 H2 -3.6862 3.0771 -3.4050 H 1 UNK 0.0708 14 H3 -2.9257 2.7108 -1.8753 H 1 UNK 0.0708 15 H4 -0.0298 0.9220 -4.7193 H 1 UNK 0.0654 16 H5 -1.9581 4.2167 -2.9901 H 1 UNK 0.0654 17 H6 -0.0891 5.6194 -3.5901 H 1 UNK 0.0619 18 H7 1.8066 4.6772 -4.7484 H 1 UNK 0.0618 19 H8 1.8355 2.3326 -5.3161 H 1 UNK 0.0619 @BOND 1 10 9 ar 2 10 5 ar 3 9 8 ar 4 5 6 ar 5 8 7 ar 6 6 7 ar 7 6 4 1 8 4 3 1 9 3 1 1 10 1 2 1 11 1 11 1 12 1 12 1 13 3 13 1 14 3 14 1 15 5 15 1 16 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF06637 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0600 1.6390 0.1750 C.3 1 UNK -0.0396 2 C1 -0.0160 0.1340 0.1170 C.ar 1 UNK -0.0468 3 C2 0.0060 -0.6020 1.2860 C.ar 1 UNK -0.0172 4 C3 0.0430 -1.9880 1.2310 C.ar 1 UNK 0.1174 5 C4 0.0670 -2.6310 0.0020 C.ar 1 UNK -0.0172 6 C5 0.0500 -1.8900 -1.1640 C.ar 1 UNK -0.0468 7 C6 0.0090 -0.5090 -1.1070 C.ar 1 UNK -0.0557 8 C7 0.0770 -2.5880 -2.5000 C.3 1 UNK -0.0396 9 O 0.0590 -2.7140 2.3790 O.3 1 UNK -0.5068 10 H -0.0720 2.0340 -0.8193 H 1 UNK 0.0278 11 H1 0.8036 2.0014 0.6924 H 1 UNK 0.0278 12 H2 -0.9429 1.9503 0.6931 H 1 UNK 0.0278 13 H3 -0.0051 -0.1214 2.1992 H 1 UNK 0.0657 14 H4 0.0975 -3.6616 -0.0413 H 1 UNK 0.0657 15 H5 -0.0030 0.0426 -1.9791 H 1 UNK 0.0623 16 H6 0.0586 -1.8595 -3.2835 H 1 UNK 0.0278 17 H7 -0.7775 -3.2262 -2.5863 H 1 UNK 0.0278 18 H8 0.9690 -3.1737 -2.5784 H 1 UNK 0.0278 19 H9 0.0840 -3.6499 2.3411 H 1 UNK 0.2921 @BOND 1 8 6 1 2 6 7 ar 3 6 5 ar 4 7 2 ar 5 5 4 ar 6 2 1 1 7 2 3 ar 8 4 3 ar 9 4 9 1 10 1 10 1 11 1 11 1 12 1 12 1 13 3 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 @MOLECULE FDBF06638 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0320 -1.9850 3.6080 C.3 1 UNK 0.0788 2 C1 -0.0600 1.6390 0.1750 C.3 1 UNK -0.0396 3 C2 -0.0160 0.1340 0.1170 C.ar 1 UNK -0.0467 4 C3 0.0060 -0.6020 1.2860 C.ar 1 UNK -0.0170 5 C4 0.0430 -1.9880 1.2310 C.ar 1 UNK 0.1206 6 C5 0.0670 -2.6310 0.0020 C.ar 1 UNK -0.0170 7 C6 0.0500 -1.8900 -1.1640 C.ar 1 UNK -0.0467 8 C7 0.0090 -0.5090 -1.1070 C.ar 1 UNK -0.0557 9 C8 0.0770 -2.5880 -2.5000 C.3 1 UNK -0.0396 10 O 0.0590 -2.7140 2.3790 O.3 1 UNK -0.4951 11 H 0.0483 -2.6703 4.4296 H 1 UNK 0.0660 12 H1 -0.8595 -1.3951 3.6532 H 1 UNK 0.0660 13 H2 0.8870 -1.3439 3.6613 H 1 UNK 0.0660 14 H3 -0.0720 2.0340 -0.8193 H 1 UNK 0.0278 15 H4 0.8036 2.0014 0.6924 H 1 UNK 0.0278 16 H5 -0.9429 1.9503 0.6931 H 1 UNK 0.0278 17 H6 -0.0051 -0.1214 2.1992 H 1 UNK 0.0657 18 H7 0.0975 -3.6616 -0.0413 H 1 UNK 0.0657 19 H8 -0.0030 0.0426 -1.9791 H 1 UNK 0.0623 20 H9 0.0586 -1.8595 -3.2835 H 1 UNK 0.0278 21 H10 -0.7775 -3.2262 -2.5863 H 1 UNK 0.0278 22 H11 0.9690 -3.1737 -2.5784 H 1 UNK 0.0278 @BOND 1 9 7 1 2 7 8 ar 3 7 6 ar 4 8 3 ar 5 6 5 ar 6 3 2 1 7 3 4 ar 8 5 4 ar 9 5 10 1 10 10 1 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 4 17 1 18 6 18 1 19 8 19 1 20 9 20 1 21 9 21 1 22 9 22 1 @MOLECULE FDBF06639 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.4510 -4.9060 6.9490 C.3 1 UNK 0.0954 2 F 6.2170 -4.7120 5.7940 F 1 UNK -0.2461 3 C1 6.2660 -4.4920 8.1760 C.3 1 UNK -0.0341 4 C2 5.0680 -6.3820 7.0650 C.3 1 UNK -0.0341 5 H 4.5634 -4.3111 6.8929 H 1 UNK 0.0645 6 H1 7.1536 -5.0870 8.2320 H 1 UNK 0.0257 7 H2 5.6809 -4.6404 9.0595 H 1 UNK 0.0257 8 H3 6.5335 -3.4592 8.0946 H 1 UNK 0.0257 9 H4 5.9553 -6.9774 7.1211 H 1 UNK 0.0257 10 H5 4.4982 -6.6711 6.2067 H 1 UNK 0.0257 11 H6 4.4825 -6.5302 7.9483 H 1 UNK 0.0257 @BOND 1 1 3 1 2 1 4 1 3 1 2 1 4 1 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 4 11 1 @MOLECULE FDBF06640 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0045 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.1294 3 N 0.0220 -0.6690 1.1440 N.ar 1 UNK -0.2210 4 C2 0.0350 -1.9990 1.1410 C.ar 1 UNK 0.1197 5 N1 0.0380 -2.6580 -0.0110 N.ar 1 UNK -0.2241 6 C3 0.0240 -1.9870 -1.1570 C.ar 1 UNK 0.1197 7 N2 0.0050 -0.6570 -1.1470 N.ar 1 UNK -0.2210 8 H -0.0177 1.8543 1.0207 H 1 UNK 0.0308 9 H1 -0.8988 1.8507 -0.4882 H 1 UNK 0.0308 10 H2 0.8483 1.8739 -0.4968 H 1 UNK 0.0308 11 H3 0.0427 -2.5177 2.0331 H 1 UNK 0.1048 12 H4 0.0279 -2.4969 -2.0542 H 1 UNK 0.1048 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 6 7 ar 8 1 8 1 9 1 9 1 10 1 10 1 11 4 11 1 12 6 12 1 @MOLECULE FDBF06641 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3810 0.0100 C.2 1 UNK -0.0366 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.1317 3 C2 1.2250 -0.6640 -0.0130 C.2 1 UNK 0.2592 4 N 2.3590 0.0170 -0.0200 N.am 1 UNK -0.1658 5 C3 2.3740 1.3370 -0.0130 C.2 1 UNK 0.1401 6 C4 1.1950 2.0590 0.0020 C.2 1 UNK 0.0733 7 Cl 1.2280 3.7950 0.0100 Cl 1 UNK -0.0809 8 Cl1 3.8940 2.1770 -0.0230 Cl 1 UNK -0.0632 9 Cl2 -1.4830 -0.9040 0.0120 Cl 1 UNK -0.1073 10 O 1.2560 -2.0210 -0.0200 O.2 1 UNK -0.2717 11 H -0.9107 1.8969 0.0216 H 1 UNK 0.0607 12 H1 -0.9118 -0.5573 -0.0591 H 1 UNK 0.0606 @BOND 1 8 5 1 2 4 3 1 3 4 5 2 4 10 3 2 5 3 2 1 6 5 6 1 7 2 1 1 8 2 9 1 9 6 1 2 10 6 7 1 11 1 11 1 12 2 12 1 @MOLECULE FDBF06642 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4740 4.2420 1.2200 C.3 1 UNK -0.0365 2 C1 1.1540 3.5990 0.0100 C.3 1 UNK 0.0793 3 O 1.2540 4.3730 -1.1870 O.3 1 UNK -0.3720 4 C2 2.4770 4.2000 -0.4690 C.3 1 UNK 0.0740 5 H -0.4342 3.7199 1.4379 H 1 UNK 0.0255 6 H1 0.2533 5.2662 1.0026 H 1 UNK 0.0255 7 H2 1.1273 4.1897 2.0658 H 1 UNK 0.0255 8 H3 0.8008 2.6228 0.2692 H 1 UNK 0.0616 9 H4 2.9187 5.0225 0.0539 H 1 UNK 0.0586 10 H5 3.4551 3.8284 -0.6927 H 1 UNK 0.0586 @BOND 1 3 4 1 2 3 2 1 3 4 2 1 4 2 1 1 5 1 5 1 6 1 6 1 7 1 7 1 8 2 8 1 9 4 9 1 10 4 10 1 @MOLECULE FDBF06643 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1200 3.7200 2.5050 C.3 1 UNK 0.1931 2 Cl 2.9000 4.0000 2.4400 Cl 1 UNK -0.0833 3 Cl1 0.4260 4.5910 3.9230 Cl 1 UNK -0.0833 4 Cl2 0.7950 1.9540 2.6670 Cl 1 UNK -0.0833 5 C1 0.4740 4.2420 1.2200 C.3 1 UNK 0.0225 6 C2 1.1540 3.5990 0.0100 C.3 1 UNK 0.0859 7 O 1.2540 4.3730 -1.1870 O.3 1 UNK -0.3716 8 C3 2.4770 4.2000 -0.4690 C.3 1 UNK 0.0744 9 H -0.5669 3.9940 1.2178 H 1 UNK 0.0332 10 H1 0.5874 5.3048 1.1700 H 1 UNK 0.0332 11 H2 0.8008 2.6228 0.2692 H 1 UNK 0.0620 12 H3 2.9187 5.0225 0.0539 H 1 UNK 0.0586 13 H4 3.4551 3.8284 -0.6927 H 1 UNK 0.0586 @BOND 1 7 8 1 2 7 6 1 3 8 6 1 4 6 5 1 5 5 1 1 6 2 1 1 7 1 4 1 8 1 3 1 9 5 9 1 10 5 10 1 11 6 11 1 12 8 12 1 13 8 13 1 @MOLECULE FDBF06644 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3270 1.4230 -6.7860 C.ar 1 UNK 0.0689 2 N 2.8870 2.3450 -7.6190 N.ar 1 UNK -0.2596 3 C1 2.0350 2.0600 -8.5840 C.ar 1 UNK 0.0278 4 C2 1.5580 0.7740 -8.7520 C.ar 1 UNK -0.0401 5 C3 1.9910 -0.2260 -7.8960 C.ar 1 UNK -0.0172 6 C4 2.8940 0.1090 -6.8920 C.ar 1 UNK 0.1349 7 O 3.3470 -0.8380 -6.0290 O.3 1 UNK -0.5053 8 H 4.0002 1.6810 -6.0476 H 1 UNK 0.0867 9 H1 1.7202 2.8073 -9.2224 H 1 UNK 0.0829 10 H2 0.8869 0.5607 -9.5064 H 1 UNK 0.0634 11 H3 1.6521 -1.1951 -8.0006 H 1 UNK 0.0655 12 H4 3.0500 -1.7233 -6.1068 H 1 UNK 0.2922 @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 1 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 7 12 1 @MOLECULE FDBF06645 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3270 1.4230 -6.7860 C.ar 1 UNK 0.0692 2 N 2.8870 2.3450 -7.6190 N.ar 1 UNK -0.2596 3 C1 2.0350 2.0600 -8.5840 C.ar 1 UNK 0.0278 4 C2 1.5580 0.7740 -8.7520 C.ar 1 UNK -0.0401 5 C3 1.9910 -0.2260 -7.8960 C.ar 1 UNK -0.0170 6 C4 2.8940 0.1090 -6.8920 C.ar 1 UNK 0.1381 7 O 3.3470 -0.8380 -6.0290 O.3 1 UNK -0.4936 8 C5 2.9400 -2.1860 -6.2720 C.3 1 UNK 0.0789 9 H 4.0002 1.6810 -6.0476 H 1 UNK 0.0867 10 H1 1.7202 2.8073 -9.2224 H 1 UNK 0.0829 11 H2 0.8869 0.5607 -9.5064 H 1 UNK 0.0634 12 H3 1.6521 -1.1951 -8.0006 H 1 UNK 0.0655 13 H4 3.3625 -2.8261 -5.5259 H 1 UNK 0.0660 14 H5 3.2802 -2.4924 -7.2391 H 1 UNK 0.0660 15 H6 1.8726 -2.2488 -6.2329 H 1 UNK 0.0660 @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 8 7 1 9 1 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF06646 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3270 1.4230 -6.7860 C.ar 1 UNK 0.0692 2 N 2.8870 2.3450 -7.6190 N.ar 1 UNK -0.2596 3 C1 2.0350 2.0600 -8.5840 C.ar 1 UNK 0.0278 4 C2 1.5580 0.7740 -8.7520 C.ar 1 UNK -0.0401 5 C3 1.9910 -0.2260 -7.8960 C.ar 1 UNK -0.0170 6 C4 2.8940 0.1090 -6.8920 C.ar 1 UNK 0.1389 7 C5 3.5930 -3.1100 -5.2420 C.3 1 UNK 0.4236 8 F 3.2780 -2.6680 -3.9530 F 1 UNK -0.1671 9 F1 3.1170 -4.4140 -5.4180 F 1 UNK -0.1671 10 F2 4.9810 -3.0930 -5.4150 F 1 UNK -0.1671 11 O 3.3470 -0.8380 -6.0290 O.3 1 UNK -0.4815 12 C6 2.9400 -2.1860 -6.2720 C.3 1 UNK 0.1842 13 H 4.0002 1.6810 -6.0476 H 1 UNK 0.0867 14 H1 1.7202 2.8073 -9.2224 H 1 UNK 0.0829 15 H2 0.8869 0.5607 -9.5064 H 1 UNK 0.0634 16 H3 1.6521 -1.1951 -8.0006 H 1 UNK 0.0655 17 H4 3.2429 -2.4781 -7.2558 H 1 UNK 0.0788 18 H5 1.8755 -2.2571 -6.1905 H 1 UNK 0.0788 @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 11 1 8 12 11 1 9 12 7 1 10 9 7 1 11 10 7 1 12 7 8 1 13 1 13 1 14 3 14 1 15 4 15 1 16 5 16 1 17 12 17 1 18 12 18 1 @MOLECULE FDBF06647 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3570 1.9750 -0.0000 N.am 1 UNK -0.2632 2 C 1.9890 2.2190 -1.1690 C.2 1 UNK 0.3328 3 C1 3.4140 2.7090 -1.1600 C.3 1 UNK 0.4819 4 O 3.6470 3.4950 0.0120 O.3 1 UNK -0.4232 5 C2 3.1970 2.9840 1.1900 C.ar 1 UNK 0.1517 6 C3 2.0380 2.2090 1.2040 C.ar 1 UNK 0.0786 7 C4 1.5710 1.6800 2.3940 C.ar 1 UNK -0.0340 8 C5 2.2590 1.9240 3.5750 C.ar 1 UNK -0.0245 9 C6 3.4130 2.6980 3.5600 C.ar 1 UNK 0.1270 10 C7 3.8810 3.2260 2.3700 C.ar 1 UNK 0.0174 11 F 4.0800 2.9350 4.7110 F 1 UNK -0.2054 12 F1 3.6480 3.4890 -2.2970 F 1 UNK -0.1550 13 F2 4.2800 1.6110 -1.1630 F 1 UNK -0.1550 14 O1 1.4090 2.0500 -2.2210 O.2 1 UNK -0.2644 15 C8 -0.0180 1.4680 0.0100 C.3 1 UNK 0.0087 16 H 0.7137 1.1056 2.4038 H 1 UNK 0.0638 17 H1 1.9133 1.5305 4.4642 H 1 UNK 0.0647 18 H2 4.7389 3.7996 2.3614 H 1 UNK 0.0683 19 H3 -0.3637 1.3548 -0.9963 H 1 UNK 0.0433 20 H4 -0.6492 2.1592 0.5284 H 1 UNK 0.0433 21 H5 -0.0449 0.5199 0.5052 H 1 UNK 0.0433 @BOND 1 12 3 1 2 14 2 2 3 2 3 1 4 2 1 am 5 13 3 1 6 3 4 1 7 1 15 1 8 1 6 1 9 4 5 1 10 5 6 ar 11 5 10 ar 12 6 7 ar 13 10 9 ar 14 7 8 ar 15 9 8 ar 16 9 11 1 17 7 16 1 18 8 17 1 19 10 18 1 20 15 19 1 21 15 20 1 22 15 21 1 @MOLECULE FDBF06648 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3570 1.9750 -0.0000 N.am 1 UNK -0.2483 2 C 1.9890 2.2190 -1.1690 C.2 1 UNK 0.3338 3 C1 3.4140 2.7090 -1.1600 C.3 1 UNK 0.4819 4 O 3.6470 3.4950 0.0120 O.3 1 UNK -0.4232 5 C2 3.1970 2.9840 1.1900 C.ar 1 UNK 0.1517 6 C3 2.0380 2.2090 1.2040 C.ar 1 UNK 0.0797 7 C4 1.5710 1.6800 2.3940 C.ar 1 UNK -0.0340 8 C5 2.2590 1.9240 3.5750 C.ar 1 UNK -0.0245 9 C6 3.4130 2.6980 3.5600 C.ar 1 UNK 0.1270 10 C7 3.8810 3.2260 2.3700 C.ar 1 UNK 0.0174 11 F 4.0800 2.9350 4.7110 F 1 UNK -0.2054 12 F1 3.6480 3.4890 -2.2970 F 1 UNK -0.1550 13 F2 4.2800 1.6110 -1.1630 F 1 UNK -0.1550 14 O1 1.4090 2.0500 -2.2210 O.2 1 UNK -0.2643 15 C8 -0.0180 1.4680 0.0100 C.3 1 UNK 0.0812 16 C9 0.0180 -1.1780 -0.0040 C.1 1 UNK -0.1176 17 C10 0.0020 -0.0040 0.0020 C.1 1 UNK -0.0860 18 H 0.7137 1.1056 2.4038 H 1 UNK 0.0638 19 H1 1.9133 1.5305 4.4642 H 1 UNK 0.0647 20 H2 4.7389 3.7996 2.3614 H 1 UNK 0.0683 21 H3 -0.5352 1.8224 -0.8570 H 1 UNK 0.0605 22 H4 -0.5192 1.8132 0.8901 H 1 UNK 0.0605 23 H5 0.0315 -2.1719 -0.0091 H 1 UNK 0.1228 @BOND 1 12 3 1 2 14 2 2 3 2 3 1 4 2 1 am 5 13 3 1 6 3 4 1 7 16 17 3 8 1 15 1 9 1 6 1 10 17 15 1 11 4 5 1 12 5 6 ar 13 5 10 ar 14 6 7 ar 15 10 9 ar 16 7 8 ar 17 9 8 ar 18 9 11 1 19 7 18 1 20 8 19 1 21 10 20 1 22 15 21 1 23 15 22 1 24 16 23 1 @MOLECULE FDBF06649 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3570 1.9750 -0.0000 N.am 1 UNK -0.2744 2 C 1.9890 2.2190 -1.1690 C.2 1 UNK 0.3305 3 C1 3.4140 2.7090 -1.1600 C.3 1 UNK 0.4817 4 O 3.6470 3.4950 0.0120 O.3 1 UNK -0.4232 5 C2 3.1970 2.9840 1.1900 C.ar 1 UNK 0.1515 6 C3 2.0380 2.2090 1.2040 C.ar 1 UNK 0.0762 7 C4 1.5710 1.6800 2.3940 C.ar 1 UNK -0.0342 8 C5 2.2590 1.9240 3.5750 C.ar 1 UNK -0.0245 9 C6 3.4130 2.6980 3.5600 C.ar 1 UNK 0.1270 10 C7 3.8810 3.2260 2.3700 C.ar 1 UNK 0.0174 11 F 4.0800 2.9350 4.7110 F 1 UNK -0.2054 12 F1 3.6480 3.4890 -2.2970 F 1 UNK -0.1550 13 F2 4.2800 1.6110 -1.1630 F 1 UNK -0.1550 14 O1 1.4090 2.0500 -2.2210 O.2 1 UNK -0.2646 15 H 0.4320 1.6379 0.0068 H 1 UNK 0.1552 16 H1 0.7137 1.1056 2.4038 H 1 UNK 0.0638 17 H2 1.9133 1.5305 4.4642 H 1 UNK 0.0647 18 H3 4.7389 3.7996 2.3614 H 1 UNK 0.0683 @BOND 1 1 2 am 2 1 6 1 3 2 3 1 4 2 14 2 5 3 4 1 6 3 12 1 7 3 13 1 8 4 5 1 9 5 6 ar 10 5 10 ar 11 6 7 ar 12 7 8 ar 13 8 9 ar 14 9 10 ar 15 9 11 1 16 1 15 1 17 7 16 1 18 8 17 1 19 10 18 1 @MOLECULE FDBF06650 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6280 6.3170 0.9220 O.2 1 UNK -0.2446 2 C 2.6000 2.9400 0.6370 C.ar 1 UNK 0.1230 3 N 2.7600 4.1750 1.1180 N.ar 1 UNK -0.1816 4 C1 3.4620 5.0670 0.4310 C.ar 1 UNK 0.3483 5 N1 3.9960 4.7370 -0.7380 N.ar 1 UNK -0.2970 6 C2 3.8350 3.5090 -1.2240 C.ar 1 UNK 0.0988 7 N2 3.1380 2.6100 -0.5390 N.ar 1 UNK -0.2259 8 H 2.0614 2.2419 1.1734 H 1 UNK 0.1049 9 H1 4.5127 5.4026 -1.2471 H 1 UNK 0.1713 10 H2 4.2518 3.2552 -2.1333 H 1 UNK 0.1028 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 2 ar 5 4 1 2 6 4 3 ar 7 2 3 ar 8 2 8 1 9 5 9 1 10 6 10 1 @MOLECULE FDBF06651 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1380 1.6180 0.3660 C.3 1 UNK -0.0397 2 C1 -0.5910 0.2380 0.1100 C.ar 1 UNK -0.0498 3 C2 0.0070 -0.4660 1.1340 C.ar 1 UNK -0.0500 4 C3 0.5080 -1.7480 0.8960 C.ar 1 UNK -0.0024 5 C4 0.4100 -2.3030 -0.3810 C.ar 1 UNK -0.0529 6 C5 -0.1850 -1.5850 -1.3980 C.ar 1 UNK -0.0609 7 C6 -0.6840 -0.3180 -1.1540 C.ar 1 UNK -0.0588 8 C7 1.1440 -2.5110 1.9900 C.2 1 UNK 0.0717 9 O 1.3420 -1.9800 3.0650 O.co2 1 UNK -0.5446 10 O1 1.5040 -3.7940 1.7960 O.co2 1 UNK -0.5446 11 H -0.9785 1.8804 1.3910 H 1 UNK 0.0278 12 H1 -2.1866 1.6311 0.1535 H 1 UNK 0.0278 13 H2 -0.6375 2.3227 -0.2647 H 1 UNK 0.0278 14 H3 0.0842 -0.0467 2.0738 H 1 UNK 0.0627 15 H4 0.7817 -3.2482 -0.5641 H 1 UNK 0.0624 16 H5 -0.2579 -1.9940 -2.3427 H 1 UNK 0.0618 17 H6 -1.1277 0.2151 -1.9181 H 1 UNK 0.0620 @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 8 9 ar 10 8 10 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 FDBF06652 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3930 -0.3630 -0.6140 C.3 1 UNK 0.0445 2 C1 4.4030 0.7910 0.3900 C.3 1 UNK -0.0551 3 C2 -0.4280 0.3840 -1.0200 C.3 1 UNK -0.0234 4 C3 -0.1900 -1.0310 -0.5590 C.2 1 UNK 0.0522 5 N 1.0040 -1.4540 -0.3820 N.2 1 UNK -0.0842 6 C4 -1.3600 -1.9470 -0.3060 C.3 1 UNK -0.0234 7 O 1.9490 -0.7140 -0.5870 O.3 1 UNK -0.3174 8 C5 3.1750 -1.2200 -0.3820 C.2 1 UNK 0.3355 9 O1 3.3030 -2.3630 -0.0120 O.2 1 UNK -0.2483 10 H 4.3684 0.0300 -1.6089 H 1 UNK 0.0376 11 H1 5.2752 -0.9548 -0.4861 H 1 UNK 0.0376 12 H2 3.5208 1.3827 0.2620 H 1 UNK 0.0235 13 H3 5.2676 1.3995 0.2254 H 1 UNK 0.0235 14 H4 4.4277 0.3980 1.3849 H 1 UNK 0.0235 15 H5 0.5113 0.8806 -1.1467 H 1 UNK 0.0290 16 H6 -1.0107 0.9042 -0.2887 H 1 UNK 0.0290 17 H7 -0.9536 0.3719 -1.9519 H 1 UNK 0.0290 18 H8 -2.2720 -1.4241 -0.5053 H 1 UNK 0.0290 19 H9 -1.3481 -2.2671 0.7149 H 1 UNK 0.0290 20 H10 -1.2904 -2.8001 -0.9481 H 1 UNK 0.0290 @BOND 1 3 4 1 2 1 8 1 3 1 2 1 4 7 5 1 5 7 8 1 6 4 5 2 7 4 6 1 8 8 9 2 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 6 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF06653 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7420 -0.4310 -1.7380 C.3 1 UNK 0.0440 2 N -0.2140 -0.3430 -0.3750 N.pl3 1 UNK -0.1428 3 C1 1.2180 -0.1220 -0.1570 C.3 1 UNK 0.0440 4 C2 -1.0590 -0.4680 0.6970 C.2 1 UNK 0.5277 5 N1 -2.2960 -0.0450 0.6090 N.2 1 UNK -0.0605 6 O -0.6170 -1.0260 1.8440 O.2 1 UNK -0.2907 7 C3 0.7020 -1.5770 1.8310 C.3 1 UNK 0.1368 8 H 0.0577 -0.3112 -2.4387 H 1 UNK 0.0467 9 H1 -1.4678 0.3404 -1.8898 H 1 UNK 0.0467 10 H2 -1.2017 -1.3865 -1.8814 H 1 UNK 0.0467 11 H3 1.7156 -0.0498 -1.1015 H 1 UNK 0.0467 12 H4 1.6247 -0.9409 0.3987 H 1 UNK 0.0467 13 H5 1.3594 0.7861 0.3910 H 1 UNK 0.0467 14 H6 -2.6187 0.3620 -0.2273 H 1 UNK 0.2472 15 H7 0.9278 -1.9844 2.7943 H 1 UNK 0.0714 16 H8 1.4075 -0.8080 1.5947 H 1 UNK 0.0714 17 H9 0.7580 -2.3510 1.0943 H 1 UNK 0.0714 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 4 2 5 4 6 1 6 7 6 1 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 5 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF06654 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7420 -0.4310 -1.7380 C.3 1 UNK 0.0012 2 N -0.2140 -0.3430 -0.3750 N.pl3 1 UNK -0.3272 3 C1 1.2180 -0.1220 -0.1570 C.3 1 UNK 0.0012 4 C2 -1.0590 -0.4680 0.6970 C.2 1 UNK 0.0840 5 N1 -2.2960 -0.0450 0.6090 N.2 1 UNK -0.2405 6 C3 -3.1800 -0.2930 1.6270 C.ar 1 UNK 0.0654 7 C4 -3.8640 0.7610 2.2340 C.ar 1 UNK -0.0349 8 C5 -4.7580 0.5030 3.2530 C.ar 1 UNK -0.0414 9 C6 -4.9660 -0.7960 3.6830 C.ar 1 UNK 0.0411 10 C7 -4.2860 -1.8450 3.0890 C.ar 1 UNK -0.0414 11 C8 -3.3950 -1.6010 2.0640 C.ar 1 UNK -0.0349 12 Cl -6.0860 -1.1110 4.9720 Cl 1 UNK -0.0835 13 H 0.0577 -0.3112 -2.4387 H 1 UNK 0.0428 14 H1 -1.4678 0.3404 -1.8898 H 1 UNK 0.0428 15 H2 -1.2017 -1.3865 -1.8814 H 1 UNK 0.0428 16 H3 1.7156 -0.0498 -1.1015 H 1 UNK 0.0428 17 H4 1.6247 -0.9409 0.3987 H 1 UNK 0.0428 18 H5 1.3594 0.7861 0.3910 H 1 UNK 0.0428 19 H6 -0.7209 -0.8953 1.5734 H 1 UNK 0.0999 20 H7 -3.7017 1.7311 1.9216 H 1 UNK 0.0639 21 H8 -5.2727 1.2804 3.6955 H 1 UNK 0.0633 22 H9 -4.4457 -2.8116 3.4133 H 1 UNK 0.0633 23 H10 -2.8887 -2.3839 1.6215 H 1 UNK 0.0639 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 5 4 2 5 5 6 1 6 6 11 ar 7 6 7 ar 8 11 10 ar 9 7 8 ar 10 10 9 ar 11 8 9 ar 12 9 12 1 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 7 20 1 21 8 21 1 22 10 22 1 23 11 23 1 @MOLECULE FDBF06655 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7420 -0.4310 -1.7380 C.3 1 UNK 0.0011 2 N -0.2140 -0.3430 -0.3750 N.pl3 1 UNK -0.3277 3 C1 1.2180 -0.1220 -0.1570 C.3 1 UNK 0.0011 4 C2 -1.0590 -0.4680 0.6970 C.2 1 UNK 0.0745 5 N1 -2.2960 -0.0450 0.6090 N.2 1 UNK -0.2924 6 H 0.0577 -0.3112 -2.4387 H 1 UNK 0.0428 7 H1 -1.4678 0.3404 -1.8898 H 1 UNK 0.0428 8 H2 -1.2017 -1.3865 -1.8814 H 1 UNK 0.0428 9 H3 1.7156 -0.0498 -1.1015 H 1 UNK 0.0428 10 H4 1.6247 -0.9409 0.3987 H 1 UNK 0.0428 11 H5 1.3594 0.7861 0.3910 H 1 UNK 0.0428 12 H6 -0.7209 -0.8953 1.5734 H 1 UNK 0.0992 13 H7 -2.6185 0.3626 -0.2271 H 1 UNK 0.1875 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 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 5 13 1 @MOLECULE FDBF06656 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4600 -0.5220 0.0030 C.2 1 UNK 0.1200 2 O -1.5130 0.0930 -1.0410 O.2 1 UNK -0.3010 3 C1 -1.0510 1.7030 1.0190 C.3 1 UNK -0.0588 4 C2 -1.2780 0.2170 1.3040 C.3 1 UNK -0.0001 5 H -1.5395 -1.5509 0.0006 H 1 UNK 0.1026 6 H1 -0.9218 2.2276 1.9426 H 1 UNK 0.0234 7 H2 -1.8977 2.0998 0.4988 H 1 UNK 0.0234 8 H3 -0.1748 1.8208 0.4163 H 1 UNK 0.0234 9 H4 -0.4313 -0.1798 1.8242 H 1 UNK 0.0336 10 H5 -2.1542 0.0992 1.9067 H 1 UNK 0.0336 @BOND 1 2 1 2 2 1 4 1 3 3 4 1 4 1 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBF06657 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0368 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0754 3 O 0.6930 -0.4770 1.1600 O.3 1 UNK -0.3898 4 C2 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0699 5 O1 2.0190 0.0900 -1.3260 O.3 1 UNK -0.3925 6 H -0.5364 1.8801 -0.8571 H 1 UNK 0.0255 7 H1 0.9848 1.8965 0.0025 H 1 UNK 0.0255 8 H2 -0.5201 1.8712 0.8901 H 1 UNK 0.0255 9 H3 -1.0016 -0.3750 0.0099 H 1 UNK 0.0613 10 H4 1.6029 -0.1409 1.1533 H 1 UNK 0.2099 11 H5 0.8089 -1.5625 -1.2214 H 1 UNK 0.0583 12 H6 0.1536 -0.2158 -2.1214 H 1 UNK 0.0583 13 H7 2.5307 -0.1649 -0.5424 H 1 UNK 0.2095 @BOND 1 5 4 1 2 4 2 1 3 2 1 1 4 2 3 1 5 1 6 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 5 13 1 @MOLECULE FDBF06658 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0368 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0757 3 O 0.6930 -0.4770 1.1600 O.3 1 UNK -0.3898 4 C2 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0730 5 O1 2.0190 0.0900 -1.3260 O.3 1 UNK -0.3804 6 C3 2.7760 -0.3070 -2.4710 C.3 1 UNK 0.0366 7 H -0.5364 1.8801 -0.8571 H 1 UNK 0.0255 8 H1 0.9848 1.8965 0.0025 H 1 UNK 0.0255 9 H2 -0.5201 1.8712 0.8901 H 1 UNK 0.0255 10 H3 -1.0016 -0.3750 0.0099 H 1 UNK 0.0613 11 H4 1.6029 -0.1409 1.1533 H 1 UNK 0.2099 12 H5 0.8089 -1.5625 -1.2214 H 1 UNK 0.0585 13 H6 0.1536 -0.2158 -2.1214 H 1 UNK 0.0585 14 H7 3.7324 0.1724 -2.4500 H 1 UNK 0.0524 15 H8 2.2536 -0.0221 -3.3603 H 1 UNK 0.0524 16 H9 2.9089 -1.3687 -2.4601 H 1 UNK 0.0524 @BOND 1 6 5 1 2 5 4 1 3 4 2 1 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 4 12 1 12 4 13 1 13 6 14 1 14 6 15 1 15 6 16 1 @MOLECULE FDBF06659 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.3210 -4.4190 5.4980 S.3 1 UNK -0.0679 2 O 2.3200 -5.1050 6.2380 O.3 1 UNK -0.2765 3 O1 4.4760 -5.0590 4.9730 O.3 1 UNK -0.2765 4 C 3.9020 -3.1180 6.5350 C.ar 1 UNK 0.0922 5 C1 4.8710 -2.2470 6.0740 C.ar 1 UNK 0.0791 6 C2 5.3240 -1.2240 6.8860 C.ar 1 UNK -0.0483 7 C3 4.8140 -1.0770 8.1620 C.ar 1 UNK -0.0611 8 C4 3.8480 -1.9510 8.6260 C.ar 1 UNK -0.0599 9 C5 3.3930 -2.9720 7.8120 C.ar 1 UNK -0.0367 10 C6 5.4270 -2.4070 4.6830 C.3 1 UNK 0.4192 11 F 6.3790 -1.4100 4.4440 F 1 UNK -0.1658 12 F1 6.0290 -3.6640 4.5620 F 1 UNK -0.1658 13 F2 4.3900 -2.2950 3.7500 F 1 UNK -0.1658 14 H 1.9674 -5.8350 5.7054 H 1 UNK 0.2421 15 H1 4.2061 -5.7873 4.3919 H 1 UNK 0.2421 16 H2 6.0431 -0.5700 6.5393 H 1 UNK 0.0624 17 H3 5.1542 -0.3147 8.7688 H 1 UNK 0.0618 18 H4 3.4671 -1.8414 9.5788 H 1 UNK 0.0618 19 H5 2.6730 -3.6254 8.1580 H 1 UNK 0.0636 @BOND 1 13 10 1 2 11 10 1 3 12 10 1 4 10 5 1 5 3 1 1 6 1 2 1 7 1 4 1 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 2 14 1 15 3 15 1 16 6 16 1 17 7 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF06660 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5150 -1.2420 -1.6180 C.ar 1 UNK 0.0363 2 C1 -1.8370 -0.5350 -2.7690 C.ar 1 UNK -0.0263 3 C2 -2.0350 -1.2080 -3.9590 C.ar 1 UNK -0.0458 4 C3 -1.9260 -2.5860 -4.0010 C.ar 1 UNK -0.0585 5 C4 -1.6110 -3.2930 -2.8560 C.ar 1 UNK -0.0597 6 C5 -1.4060 -2.6260 -1.6640 C.ar 1 UNK -0.0402 7 C6 -2.3790 -0.4410 -5.2100 C.3 1 UNK -0.0394 8 C7 -1.9570 0.9670 -2.7230 C.3 1 UNK -0.0377 9 N -1.3080 -0.5620 -0.4130 N.am 1 UNK -0.2878 10 C8 -2.3600 -0.2000 0.3470 C.2 1 UNK 0.2041 11 O -3.4810 -0.5420 0.0330 O.2 1 UNK -0.2792 12 H -2.0803 -3.0877 -4.8896 H 1 UNK 0.0620 13 H1 -1.5288 -4.3211 -2.8917 H 1 UNK 0.0618 14 H2 -1.1723 -3.1549 -0.8092 H 1 UNK 0.0636 15 H3 -2.4945 -1.1232 -6.0262 H 1 UNK 0.0278 16 H4 -1.5933 0.2507 -5.4317 H 1 UNK 0.0278 17 H5 -3.2934 0.0940 -5.0602 H 1 UNK 0.0278 18 H6 -2.2092 1.3346 -3.6957 H 1 UNK 0.0278 19 H7 -1.0245 1.3900 -2.4126 H 1 UNK 0.0278 20 H8 -2.7225 1.2425 -2.0281 H 1 UNK 0.0278 21 H9 -0.3928 -0.3478 -0.1201 H 1 UNK 0.1545 22 H10 -2.2124 0.3680 1.1959 H 1 UNK 0.1255 @BOND 1 7 3 1 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 5 6 ar 6 2 8 1 7 2 1 ar 8 6 1 ar 9 1 9 1 10 9 10 am 11 11 10 2 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 8 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF06661 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5150 -1.2420 -1.6180 C.ar 1 UNK 0.0394 2 C1 -1.8370 -0.5350 -2.7690 C.ar 1 UNK -0.0261 3 C2 -2.0350 -1.2080 -3.9590 C.ar 1 UNK -0.0458 4 C3 -1.9260 -2.5860 -4.0010 C.ar 1 UNK -0.0585 5 C4 -1.6110 -3.2930 -2.8560 C.ar 1 UNK -0.0597 6 C5 -1.4060 -2.6260 -1.6640 C.ar 1 UNK -0.0400 7 C6 -2.3790 -0.4410 -5.2100 C.3 1 UNK -0.0394 8 C7 -1.9570 0.9670 -2.7230 C.3 1 UNK -0.0377 9 C8 0.8100 -1.5400 0.3240 C.3 1 UNK -0.0463 10 C9 0.0540 -0.2430 0.0230 C.3 1 UNK 0.0252 11 C10 0.7780 0.5230 -1.0850 C.3 1 UNK -0.0463 12 N -1.3080 -0.5620 -0.4130 N.am 1 UNK -0.2712 13 C11 -2.3600 -0.2000 0.3470 C.2 1 UNK 0.2070 14 O -3.4810 -0.5420 0.0330 O.2 1 UNK -0.2790 15 H -2.0803 -3.0877 -4.8896 H 1 UNK 0.0620 16 H1 -1.5288 -4.3211 -2.8917 H 1 UNK 0.0618 17 H2 -1.1723 -3.1549 -0.8092 H 1 UNK 0.0636 18 H3 -2.4945 -1.1232 -6.0262 H 1 UNK 0.0278 19 H4 -1.5933 0.2507 -5.4317 H 1 UNK 0.0278 20 H5 -3.2934 0.0940 -5.0602 H 1 UNK 0.0278 21 H6 -2.2092 1.3346 -3.6957 H 1 UNK 0.0278 22 H7 -1.0245 1.3900 -2.4126 H 1 UNK 0.0278 23 H8 -2.7225 1.2425 -2.0281 H 1 UNK 0.0278 24 H9 1.8047 -1.3074 0.6424 H 1 UNK 0.0248 25 H10 0.8500 -2.1427 -0.5592 H 1 UNK 0.0248 26 H11 0.3036 -2.0763 1.0991 H 1 UNK 0.0248 27 H12 0.0137 0.3601 0.9059 H 1 UNK 0.0499 28 H13 0.8183 -0.0801 -1.9679 H 1 UNK 0.0248 29 H14 1.7726 0.7558 -0.7664 H 1 UNK 0.0248 30 H15 0.2497 1.4293 -1.2959 H 1 UNK 0.0248 31 H16 -2.2124 0.3680 1.1959 H 1 UNK 0.1257 @BOND 1 7 3 1 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 5 6 ar 6 2 8 1 7 2 1 ar 8 6 1 ar 9 1 12 1 10 11 10 1 11 12 10 1 12 12 13 am 13 10 9 1 14 14 13 2 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 8 23 1 24 9 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 11 28 1 29 11 29 1 30 11 30 1 31 13 31 1 @MOLECULE FDBF06662 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5150 -1.2420 -1.6180 C.ar 1 UNK 0.0366 2 C1 -1.8370 -0.5350 -2.7690 C.ar 1 UNK -0.0263 3 C2 -2.0350 -1.2080 -3.9590 C.ar 1 UNK -0.0458 4 C3 -1.9260 -2.5860 -4.0010 C.ar 1 UNK -0.0585 5 C4 -1.6110 -3.2930 -2.8560 C.ar 1 UNK -0.0597 6 C5 -1.4060 -2.6260 -1.6640 C.ar 1 UNK -0.0402 7 C6 -2.3790 -0.4410 -5.2100 C.3 1 UNK -0.0394 8 C7 -1.9570 0.9670 -2.7230 C.3 1 UNK -0.0377 9 C8 -2.1450 0.6280 1.5870 C.3 1 UNK 0.0992 10 Cl -3.7140 0.8350 2.4510 Cl 1 UNK -0.1156 11 N -1.3080 -0.5620 -0.4130 N.am 1 UNK -0.2843 12 C9 -2.3600 -0.2000 0.3470 C.2 1 UNK 0.2319 13 O -3.4810 -0.5420 0.0330 O.2 1 UNK -0.2742 14 H -2.0803 -3.0877 -4.8896 H 1 UNK 0.0620 15 H1 -1.5288 -4.3211 -2.8917 H 1 UNK 0.0618 16 H2 -1.1723 -3.1549 -0.8092 H 1 UNK 0.0636 17 H3 -2.4945 -1.1232 -6.0262 H 1 UNK 0.0278 18 H4 -1.5933 0.2507 -5.4317 H 1 UNK 0.0278 19 H5 -3.2934 0.0940 -5.0602 H 1 UNK 0.0278 20 H6 -2.2092 1.3346 -3.6957 H 1 UNK 0.0278 21 H7 -1.0245 1.3900 -2.4126 H 1 UNK 0.0278 22 H8 -2.7225 1.2425 -2.0281 H 1 UNK 0.0278 23 H9 -1.7596 1.5877 1.3126 H 1 UNK 0.0525 24 H10 -1.4466 0.1335 2.2294 H 1 UNK 0.0525 25 H11 -0.3928 -0.3478 -0.1201 H 1 UNK 0.1548 @BOND 1 7 3 1 2 4 3 ar 3 4 5 ar 4 3 2 ar 5 5 6 ar 6 2 8 1 7 2 1 ar 8 6 1 ar 9 1 11 1 10 11 12 am 11 13 12 2 12 12 9 1 13 9 10 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 8 22 1 23 9 23 1 24 9 24 1 25 11 25 1 @MOLECULE FDBF06665 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.7720 3.0220 -1.2240 O.3 1 UNK -0.3862 2 C -1.4430 3.6000 -2.3450 C.3 1 UNK 0.0361 3 C1 -0.7530 1.5930 -1.2320 C.3 1 UNK 0.0361 4 H -1.4145 4.6667 -2.2666 H 1 UNK 0.0523 5 H1 -2.4609 3.2706 -2.3601 H 1 UNK 0.0523 6 H2 -0.9562 3.2956 -3.2479 H 1 UNK 0.0523 7 H3 -0.2357 1.2383 -0.3651 H 1 UNK 0.0523 8 H4 -0.2522 1.2479 -2.1123 H 1 UNK 0.0523 9 H5 -1.7569 1.2229 -1.2245 H 1 UNK 0.0523 @BOND 1 2 1 1 2 3 1 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 FDBF06666 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3790 0.0100 C.ar 1 UNK -0.0618 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0618 3 C2 1.2050 -0.6800 -0.0130 C.ar 1 UNK -0.0618 4 C3 2.4020 0.0330 -0.0210 C.ar 1 UNK -0.0618 5 C4 2.3770 1.4260 -0.0130 C.ar 1 UNK -0.0618 6 C5 1.1690 2.0920 0.0020 C.ar 1 UNK -0.0618 7 H -0.9187 1.8809 0.0220 H 1 UNK 0.0618 8 H1 -0.8851 -0.5313 0.0073 H 1 UNK 0.0618 9 H2 1.2180 -1.7119 -0.0183 H 1 UNK 0.0618 10 H3 3.3037 -0.4688 -0.0328 H 1 UNK 0.0618 11 H4 3.2608 1.9588 -0.0183 H 1 UNK 0.0618 12 H5 1.1497 3.1238 0.0073 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 FDBF06667 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6980 -0.6880 -0.0380 C.ar 1 UNK -0.0202 2 C1 3.9430 -1.7140 0.8800 C.ar 1 UNK 0.1169 3 C2 5.1550 -2.3860 0.8530 C.ar 1 UNK -0.0202 4 C3 6.1210 -2.0360 -0.0710 C.ar 1 UNK -0.0583 5 C4 5.8830 -1.0170 -0.9780 C.ar 1 UNK -0.0615 6 C5 4.6790 -0.3430 -0.9660 C.ar 1 UNK -0.0583 7 O 2.9930 -2.0580 1.7880 O.3 1 UNK -0.5068 8 H 2.7950 -0.1886 -0.0284 H 1 UNK 0.0654 9 H1 5.3362 -3.1489 1.5240 H 1 UNK 0.0654 10 H2 7.0236 -2.5361 -0.0852 H 1 UNK 0.0619 11 H3 6.6088 -0.7607 -1.6654 H 1 UNK 0.0618 12 H4 4.5051 0.4158 -1.6435 H 1 UNK 0.0619 13 H5 2.1743 -1.6026 1.8048 H 1 UNK 0.2921 @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 1 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF06668 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3880 0.0100 C.ar 1 UNK -0.0576 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0180 3 C2 1.1820 -0.6920 -0.0130 C.ar 1 UNK 0.1427 4 C3 2.4020 0.0170 -0.0210 C.ar 1 UNK 0.1122 5 C4 2.3750 1.4330 -0.0130 C.ar 1 UNK 0.0040 6 C5 1.1420 2.1040 0.0030 C.ar 1 UNK -0.0523 7 C6 3.5930 2.1380 -0.0200 C.ar 1 UNK -0.0510 8 C7 4.7540 1.4190 -0.0350 C.ar 1 UNK -0.0430 9 C8 4.7090 0.0270 -0.0420 C.ar 1 UNK 0.0284 10 N 3.5730 -0.6270 -0.0360 N.ar 1 UNK -0.2513 11 O 1.1810 -2.0500 -0.0220 O.3 1 UNK -0.5046 12 H -0.9217 1.8844 0.0214 H 1 UNK 0.0619 13 H1 -0.8893 -0.5242 0.0075 H 1 UNK 0.0655 14 H2 1.1137 3.1356 0.0094 H 1 UNK 0.0624 15 H3 3.6084 3.1699 -0.0140 H 1 UNK 0.0625 16 H4 5.6636 1.9065 -0.0411 H 1 UNK 0.0633 17 H5 5.5939 -0.5039 -0.0522 H 1 UNK 0.0830 18 H6 0.3692 -2.5179 -0.0167 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 11 1 6 4 5 ar 7 4 10 ar 8 5 6 ar 9 5 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 1 12 1 14 2 13 1 15 6 14 1 16 7 15 1 17 8 16 1 18 9 17 1 19 11 18 1 @MOLECULE FDBF06669 13 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3700 0.0100 C.ar 1 UNK -0.0596 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0334 3 C2 1.2250 -0.7000 -0.0130 C.ar 1 UNK 0.1019 4 C3 2.4150 0.0530 -0.0210 C.ar 1 UNK 0.0595 5 C4 2.3870 1.4490 -0.0130 C.ar 1 UNK -0.0444 6 C5 1.1570 2.1050 0.0020 C.ar 1 UNK -0.0605 7 S 3.6910 -1.1670 -0.0390 S.2 1 UNK 0.0366 8 N 2.7200 -2.3970 -0.0370 N.ar 1 UNK -0.1094 9 N1 1.5090 -2.0090 -0.0230 N.ar 1 UNK -0.1412 10 H -0.9232 1.8636 0.0222 H 1 UNK 0.0618 11 H1 -0.8865 -0.5290 0.0070 H 1 UNK 0.0640 12 H2 3.2665 1.9888 -0.0181 H 1 UNK 0.0630 13 H3 1.1212 3.1364 0.0071 H 1 UNK 0.0618 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 9 ar 6 4 5 ar 7 4 7 ar 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 1 10 1 12 2 11 1 13 5 12 1 14 6 13 1 @MOLECULE FDBF06670 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6440 2.2200 -0.0210 C.2 1 UNK 0.1735 2 O 4.7130 1.6410 -0.0350 O.2 1 UNK -0.2891 3 S 3.5970 3.9820 -0.0120 S.3 1 UNK -0.1090 4 H 2.7645 1.6801 -0.0144 H 1 UNK 0.1150 5 H1 4.8666 4.4694 -0.0230 H 1 UNK 0.1096 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 @MOLECULE FDBF06671 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0655 2 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0655 3 C2 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0588 4 H 0.7329 -1.5669 -1.2630 H 1 UNK 0.0230 5 H1 1.7217 -0.1263 -1.2648 H 1 UNK 0.0230 6 H2 0.2001 -0.1426 -2.1237 H 1 UNK 0.0230 7 H3 -0.5197 1.8712 0.8904 H 1 UNK 0.0230 8 H4 -0.5368 1.8801 -0.8568 H 1 UNK 0.0230 9 H5 0.9848 1.8965 0.0021 H 1 UNK 0.0230 10 H6 0.5198 -0.3582 0.8688 H 1 UNK 0.0260 11 H7 -1.0017 -0.3748 0.0101 H 1 UNK 0.0260 @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 2 9 1 9 3 10 1 10 3 11 1 @MOLECULE FDBF06672 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2130 -6.0740 -3.8000 C.3 1 UNK -0.0160 2 C1 2.9180 -6.5600 -5.0400 C.2 1 UNK 0.0415 3 O 3.3590 -5.7640 -5.8350 O.co2 1 UNK -0.5498 4 O1 3.0570 -7.8770 -5.2600 O.co2 1 UNK -0.5498 5 C2 2.1920 -4.5440 -3.7910 C.3 1 UNK -0.0602 6 H 2.7308 -6.4286 -2.9333 H 1 UNK 0.0322 7 H1 1.2091 -6.4443 -3.7925 H 1 UNK 0.0322 8 H2 3.1958 -4.1735 -3.7985 H 1 UNK 0.0233 9 H3 1.6912 -4.1993 -2.9105 H 1 UNK 0.0233 10 H4 1.6744 -4.1893 -4.6577 H 1 UNK 0.0233 @BOND 1 3 2 ar 2 4 2 ar 3 2 1 1 4 1 5 1 5 1 6 1 6 1 7 1 7 5 8 1 8 5 9 1 9 5 10 1 @MOLECULE FDBF06673 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7390 -2.0270 -1.2650 C.3 1 UNK -0.0653 2 C1 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0562 3 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0653 4 C3 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0562 5 H 1.2397 -2.3722 -2.1454 H 1 UNK 0.0230 6 H1 -0.2648 -2.3975 -1.2571 H 1 UNK 0.0230 7 H2 1.2568 -2.3811 -0.3982 H 1 UNK 0.0230 8 H3 0.2002 -0.1428 -2.1238 H 1 UNK 0.0263 9 H4 1.7217 -0.1262 -1.2651 H 1 UNK 0.0263 10 H5 -0.5197 1.8712 0.8904 H 1 UNK 0.0230 11 H6 -0.5368 1.8801 -0.8568 H 1 UNK 0.0230 12 H7 0.9848 1.8965 0.0021 H 1 UNK 0.0230 13 H8 0.5198 -0.3582 0.8688 H 1 UNK 0.0263 14 H9 -1.0017 -0.3748 0.0101 H 1 UNK 0.0263 @BOND 1 1 2 1 2 2 4 1 3 4 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 4 13 1 13 4 14 1 @MOLECULE FDBF06674 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2130 -6.0740 -3.8000 C.3 1 UNK -0.0135 2 C1 2.9180 -6.5600 -5.0400 C.2 1 UNK 0.0417 3 O 3.3590 -5.7640 -5.8350 O.co2 1 UNK -0.5498 4 O1 3.0570 -7.8770 -5.2600 O.co2 1 UNK -0.5498 5 C2 2.1920 -4.5440 -3.7910 C.3 1 UNK -0.0508 6 C3 1.4760 -4.0510 -2.5320 C.3 1 UNK -0.0649 7 H 2.7308 -6.4286 -2.9333 H 1 UNK 0.0325 8 H1 1.2091 -6.4443 -3.7925 H 1 UNK 0.0325 9 H2 1.6743 -4.1893 -4.6577 H 1 UNK 0.0266 10 H3 3.1958 -4.1735 -3.7985 H 1 UNK 0.0266 11 H4 0.4722 -4.4214 -2.5244 H 1 UNK 0.0230 12 H5 1.4614 -2.9811 -2.5258 H 1 UNK 0.0230 13 H6 1.9936 -4.4057 -1.6653 H 1 UNK 0.0230 @BOND 1 3 2 ar 2 4 2 ar 3 2 1 1 4 1 5 1 5 5 6 1 6 1 7 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 @MOLECULE FDBF06675 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4550 -2.5210 -2.5240 C.3 1 UNK -0.0653 2 C1 0.7390 -2.0270 -1.2650 C.3 1 UNK -0.0559 3 C2 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0536 4 C3 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0653 5 C4 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0559 6 H 1.4696 -3.5909 -2.5294 H 1 UNK 0.0230 7 H1 2.4588 -2.1506 -2.5320 H 1 UNK 0.0230 8 H2 0.9373 -2.1670 -3.3909 H 1 UNK 0.0230 9 H3 1.2568 -2.3811 -0.3981 H 1 UNK 0.0263 10 H4 -0.2648 -2.3974 -1.2571 H 1 UNK 0.0263 11 H5 0.2002 -0.1428 -2.1238 H 1 UNK 0.0265 12 H6 1.7217 -0.1262 -1.2651 H 1 UNK 0.0265 13 H7 -0.5197 1.8712 0.8904 H 1 UNK 0.0230 14 H8 -0.5368 1.8801 -0.8568 H 1 UNK 0.0230 15 H9 0.9848 1.8965 0.0021 H 1 UNK 0.0230 16 H10 0.5198 -0.3582 0.8688 H 1 UNK 0.0263 17 H11 -1.0017 -0.3748 0.0101 H 1 UNK 0.0263 @BOND 1 1 2 1 2 2 3 1 3 3 5 1 4 5 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 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF06676 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2130 -6.0740 -3.8000 C.3 1 UNK -0.0132 2 C1 2.9180 -6.5600 -5.0400 C.2 1 UNK 0.0417 3 O 3.3590 -5.7640 -5.8350 O.co2 1 UNK -0.5498 4 O1 3.0570 -7.8770 -5.2600 O.co2 1 UNK -0.5498 5 C2 2.1920 -4.5440 -3.7910 C.3 1 UNK -0.0482 6 C3 1.4760 -4.0510 -2.5320 C.3 1 UNK -0.0556 7 C4 1.4550 -2.5210 -2.5240 C.3 1 UNK -0.0653 8 H 2.7308 -6.4286 -2.9333 H 1 UNK 0.0325 9 H1 1.2091 -6.4443 -3.7925 H 1 UNK 0.0325 10 H2 1.6743 -4.1893 -4.6577 H 1 UNK 0.0269 11 H3 3.1958 -4.1735 -3.7985 H 1 UNK 0.0269 12 H4 1.9938 -4.4052 -1.6652 H 1 UNK 0.0263 13 H5 0.4723 -4.4218 -2.5239 H 1 UNK 0.0263 14 H6 2.4588 -2.1505 -2.5321 H 1 UNK 0.0230 15 H7 0.9545 -2.1758 -1.6435 H 1 UNK 0.0230 16 H8 0.9370 -2.1669 -3.3907 H 1 UNK 0.0230 @BOND 1 3 2 ar 2 4 2 ar 3 2 1 1 4 1 5 1 5 5 6 1 6 6 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 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF06677 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4760 -4.0510 -2.5320 C.3 1 UNK -0.0653 2 C1 1.4550 -2.5210 -2.5240 C.3 1 UNK -0.0559 3 C2 0.7390 -2.0270 -1.2650 C.3 1 UNK -0.0533 4 C3 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0533 5 C4 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0653 6 C5 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0559 7 H 1.9767 -4.3962 -3.4124 H 1 UNK 0.0230 8 H1 0.4722 -4.4215 -2.5241 H 1 UNK 0.0230 9 H2 1.9938 -4.4051 -1.6652 H 1 UNK 0.0230 10 H3 0.9372 -2.1669 -3.3909 H 1 UNK 0.0263 11 H4 2.4588 -2.1506 -2.5319 H 1 UNK 0.0263 12 H5 1.2568 -2.3811 -0.3981 H 1 UNK 0.0265 13 H6 -0.2648 -2.3974 -1.2571 H 1 UNK 0.0265 14 H7 0.2002 -0.1428 -2.1238 H 1 UNK 0.0265 15 H8 1.7217 -0.1262 -1.2651 H 1 UNK 0.0265 16 H9 -0.5197 1.8712 0.8904 H 1 UNK 0.0230 17 H10 -0.5368 1.8801 -0.8568 H 1 UNK 0.0230 18 H11 0.9848 1.8965 0.0021 H 1 UNK 0.0230 19 H12 0.5198 -0.3582 0.8688 H 1 UNK 0.0263 20 H13 -1.0017 -0.3748 0.0101 H 1 UNK 0.0263 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 6 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 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 FDBF06678 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2130 -6.0740 -3.8000 C.3 1 UNK -0.0252 2 C1 2.9180 -6.5600 -5.0400 C.2 1 UNK 0.0387 3 O 3.3590 -5.7640 -5.8350 O.co2 1 UNK -0.5501 4 O1 3.0570 -7.8770 -5.2600 O.co2 1 UNK -0.5501 5 H 2.1978 -5.0041 -3.7945 H 1 UNK 0.0289 6 H1 2.7312 -6.4278 -2.9333 H 1 UNK 0.0289 7 H2 1.2094 -6.4450 -3.7917 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 FDBF06679 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0096 2 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0645 3 C2 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0471 4 S 0.7430 -2.3110 -1.2670 S.3 1 UNK -0.1783 5 H 0.2002 -0.1426 -2.1237 H 1 UNK 0.0374 6 H1 1.7217 -0.1263 -1.2649 H 1 UNK 0.0374 7 H2 -0.5197 1.8712 0.8904 H 1 UNK 0.0230 8 H3 -0.5368 1.8801 -0.8568 H 1 UNK 0.0230 9 H4 0.9848 1.8965 0.0021 H 1 UNK 0.0230 10 H5 0.5198 -0.3582 0.8688 H 1 UNK 0.0270 11 H6 -1.0017 -0.3748 0.0101 H 1 UNK 0.0270 12 H7 -0.5328 -2.7820 -1.2570 H 1 UNK 0.1016 @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 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 4 12 1 @MOLECULE FDBF06680 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6870 -10.1200 -6.3340 C.3 1 UNK -0.0429 2 N 4.3740 -10.5940 -7.5430 N.4 1 UNK 0.2367 3 C1 4.2090 -12.0460 -7.7080 C.3 1 UNK -0.0054 4 C2 4.8880 -12.4860 -9.0070 C.3 1 UNK 0.0961 5 O 6.2640 -12.0980 -8.9750 O.3 1 UNK -0.3634 6 C3 6.4620 -10.6910 -8.8160 C.3 1 UNK 0.0961 7 C4 5.7990 -10.2320 -7.5150 C.3 1 UNK -0.0054 8 C5 7.9610 -10.3880 -8.7590 C.3 1 UNK -0.0337 9 C6 4.7900 -14.0070 -9.1450 C.3 1 UNK -0.0337 10 H 2.6541 -10.3957 -6.3794 H 1 UNK 0.0778 11 H1 3.7694 -9.0550 -6.2713 H 1 UNK 0.0778 12 H2 4.1371 -10.5640 -5.4708 H 1 UNK 0.0778 13 H3 3.9457 -10.1335 -8.3460 H 1 UNK 0.2032 14 H4 4.6581 -12.5535 -6.8799 H 1 UNK 0.0840 15 H5 3.1672 -12.2869 -7.7478 H 1 UNK 0.0840 16 H6 4.4031 -12.0219 -9.8403 H 1 UNK 0.0647 17 H7 6.0267 -10.1720 -9.6443 H 1 UNK 0.0647 18 H8 5.8966 -9.1708 -7.4189 H 1 UNK 0.0840 19 H9 6.2740 -10.7081 -6.6827 H 1 UNK 0.0840 20 H10 8.3984 -10.9061 -7.9313 H 1 UNK 0.0256 21 H11 8.1077 -9.3350 -8.6385 H 1 UNK 0.0256 22 H12 8.4250 -10.7111 -9.6674 H 1 UNK 0.0256 23 H13 5.2745 -14.4726 -8.3123 H 1 UNK 0.0256 24 H14 5.2665 -14.3142 -10.0524 H 1 UNK 0.0256 25 H15 3.7604 -14.2976 -9.1667 H 1 UNK 0.0256 @BOND 1 9 4 1 2 4 5 1 3 4 3 1 4 5 6 1 5 6 8 1 6 6 7 1 7 3 2 1 8 2 7 1 9 2 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 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 FDBF06681 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6870 -10.1200 -6.3340 C.3 1 UNK -0.0346 2 N 4.3740 -10.5940 -7.5430 N.4 1 UNK 0.2387 3 C1 4.2090 -12.0460 -7.7080 C.3 1 UNK -0.0052 4 C2 4.8880 -12.4860 -9.0070 C.3 1 UNK 0.0961 5 O 6.2640 -12.0980 -8.9750 O.3 1 UNK -0.3634 6 C3 6.4620 -10.6910 -8.8160 C.3 1 UNK 0.0961 7 C4 5.7990 -10.2320 -7.5150 C.3 1 UNK -0.0052 8 C5 7.9610 -10.3880 -8.7590 C.3 1 UNK -0.0337 9 C6 4.7900 -14.0070 -9.1450 C.3 1 UNK -0.0337 10 C7 3.6660 -8.5910 -6.3260 C.3 1 UNK -0.0245 11 H 4.2051 -10.4741 -5.4674 H 1 UNK 0.0812 12 H1 2.6832 -10.4905 -6.3257 H 1 UNK 0.0812 13 H2 3.9457 -10.1335 -8.3460 H 1 UNK 0.2035 14 H3 4.6581 -12.5535 -6.8799 H 1 UNK 0.0840 15 H4 3.1672 -12.2869 -7.7478 H 1 UNK 0.0840 16 H5 4.4031 -12.0219 -9.8403 H 1 UNK 0.0647 17 H6 6.0267 -10.1720 -9.6443 H 1 UNK 0.0647 18 H7 5.8966 -9.1708 -7.4189 H 1 UNK 0.0840 19 H8 6.2740 -10.7081 -6.6827 H 1 UNK 0.0840 20 H9 8.3984 -10.9061 -7.9313 H 1 UNK 0.0256 21 H10 8.1077 -9.3350 -8.6385 H 1 UNK 0.0256 22 H11 8.4250 -10.7111 -9.6674 H 1 UNK 0.0256 23 H12 5.2745 -14.4726 -8.3123 H 1 UNK 0.0256 24 H13 5.2665 -14.3142 -10.0524 H 1 UNK 0.0256 25 H14 3.7604 -14.2976 -9.1667 H 1 UNK 0.0256 26 H15 4.6698 -8.2205 -6.3343 H 1 UNK 0.0281 27 H16 3.1656 -8.2458 -5.4455 H 1 UNK 0.0281 28 H17 3.1479 -8.2369 -7.1926 H 1 UNK 0.0281 @BOND 1 9 4 1 2 4 5 1 3 4 3 1 4 5 6 1 5 6 8 1 6 6 7 1 7 3 2 1 8 2 7 1 9 2 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 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 26 10 26 1 27 10 27 1 28 10 28 1 @MOLECULE FDBF06682 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6870 -10.1200 -6.3340 C.3 1 UNK -0.0320 2 N 4.3740 -10.5940 -7.5430 N.4 1 UNK 0.2389 3 C1 4.2090 -12.0460 -7.7080 C.3 1 UNK -0.0052 4 C2 4.8880 -12.4860 -9.0070 C.3 1 UNK 0.0961 5 O 6.2640 -12.0980 -8.9750 O.3 1 UNK -0.3634 6 C3 6.4620 -10.6910 -8.8160 C.3 1 UNK 0.0961 7 C4 5.7990 -10.2320 -7.5150 C.3 1 UNK -0.0052 8 C5 7.9610 -10.3880 -8.7590 C.3 1 UNK -0.0337 9 C6 4.7900 -14.0070 -9.1450 C.3 1 UNK -0.0337 10 C7 2.9500 -8.0970 -5.0670 C.3 1 UNK -0.0605 11 C8 3.6660 -8.5910 -6.3260 C.3 1 UNK -0.0153 12 H 4.2051 -10.4741 -5.4674 H 1 UNK 0.0814 13 H1 2.6832 -10.4905 -6.3257 H 1 UNK 0.0814 14 H2 3.9457 -10.1335 -8.3460 H 1 UNK 0.2035 15 H3 4.6581 -12.5535 -6.8799 H 1 UNK 0.0840 16 H4 3.1672 -12.2869 -7.7478 H 1 UNK 0.0840 17 H5 4.4031 -12.0219 -9.8403 H 1 UNK 0.0647 18 H6 6.0267 -10.1720 -9.6443 H 1 UNK 0.0647 19 H7 5.8966 -9.1708 -7.4189 H 1 UNK 0.0840 20 H8 6.2740 -10.7081 -6.6827 H 1 UNK 0.0840 21 H9 8.3984 -10.9061 -7.9313 H 1 UNK 0.0256 22 H10 8.1077 -9.3350 -8.6385 H 1 UNK 0.0256 23 H11 8.4250 -10.7111 -9.6674 H 1 UNK 0.0256 24 H12 5.2745 -14.4726 -8.3123 H 1 UNK 0.0256 25 H13 5.2665 -14.3142 -10.0524 H 1 UNK 0.0256 26 H14 3.7604 -14.2976 -9.1667 H 1 UNK 0.0256 27 H15 2.9354 -7.0271 -5.0616 H 1 UNK 0.0232 28 H16 3.4678 -8.4510 -4.2001 H 1 UNK 0.0232 29 H17 1.9462 -8.4674 -5.0590 H 1 UNK 0.0232 30 H18 3.1482 -8.2369 -7.1929 H 1 UNK 0.0314 31 H19 4.6698 -8.2206 -6.3339 H 1 UNK 0.0314 @BOND 1 9 4 1 2 4 5 1 3 4 3 1 4 5 6 1 5 6 8 1 6 6 7 1 7 3 2 1 8 2 7 1 9 2 1 1 10 1 11 1 11 11 10 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 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 10 27 1 28 10 28 1 29 10 29 1 30 11 30 1 31 11 31 1 @MOLECULE FDBF06683 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9290 -6.5670 -5.0580 C.3 1 UNK -0.0651 2 C1 3.6870 -10.1200 -6.3340 C.3 1 UNK -0.0317 3 N 4.3740 -10.5940 -7.5430 N.4 1 UNK 0.2389 4 C2 4.2090 -12.0460 -7.7080 C.3 1 UNK -0.0052 5 C3 4.8880 -12.4860 -9.0070 C.3 1 UNK 0.0961 6 O 6.2640 -12.0980 -8.9750 O.3 1 UNK -0.3634 7 C4 6.4620 -10.6910 -8.8160 C.3 1 UNK 0.0961 8 C5 5.7990 -10.2320 -7.5150 C.3 1 UNK -0.0052 9 C6 7.9610 -10.3880 -8.7590 C.3 1 UNK -0.0337 10 C7 4.7900 -14.0070 -9.1450 C.3 1 UNK -0.0337 11 C8 2.9500 -8.0970 -5.0670 C.3 1 UNK -0.0511 12 C9 3.6660 -8.5910 -6.3260 C.3 1 UNK -0.0128 13 H 2.4282 -6.2224 -4.1775 H 1 UNK 0.0230 14 H1 2.4113 -6.2123 -5.9246 H 1 UNK 0.0230 15 H2 3.9328 -6.1965 -5.0656 H 1 UNK 0.0230 16 H3 4.2051 -10.4741 -5.4674 H 1 UNK 0.0814 17 H4 2.6832 -10.4905 -6.3257 H 1 UNK 0.0814 18 H5 3.9457 -10.1335 -8.3460 H 1 UNK 0.2035 19 H6 4.6581 -12.5535 -6.8799 H 1 UNK 0.0840 20 H7 3.1672 -12.2869 -7.7478 H 1 UNK 0.0840 21 H8 4.4031 -12.0219 -9.8403 H 1 UNK 0.0647 22 H9 6.0267 -10.1720 -9.6443 H 1 UNK 0.0647 23 H10 5.8966 -9.1708 -7.4189 H 1 UNK 0.0840 24 H11 6.2740 -10.7081 -6.6827 H 1 UNK 0.0840 25 H12 8.3984 -10.9061 -7.9313 H 1 UNK 0.0256 26 H13 8.1077 -9.3350 -8.6385 H 1 UNK 0.0256 27 H14 8.4250 -10.7111 -9.6674 H 1 UNK 0.0256 28 H15 5.2745 -14.4726 -8.3123 H 1 UNK 0.0256 29 H16 5.2665 -14.3142 -10.0524 H 1 UNK 0.0256 30 H17 3.7604 -14.2976 -9.1667 H 1 UNK 0.0256 31 H18 3.4676 -8.4515 -4.2002 H 1 UNK 0.0264 32 H19 1.9461 -8.4671 -5.0597 H 1 UNK 0.0264 33 H20 3.1482 -8.2369 -7.1929 H 1 UNK 0.0317 34 H21 4.6698 -8.2206 -6.3339 H 1 UNK 0.0317 @BOND 1 10 5 1 2 5 6 1 3 5 4 1 4 6 7 1 5 7 9 1 6 7 8 1 7 4 3 1 8 3 8 1 9 3 2 1 10 2 12 1 11 12 11 1 12 11 1 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 5 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 28 10 28 1 29 10 29 1 30 10 30 1 31 11 31 1 32 11 32 1 33 12 33 1 34 12 34 1 @MOLECULE FDBF06684 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.3740 -10.5940 -7.5430 N.4 1 UNK 0.2306 2 C 4.2090 -12.0460 -7.7080 C.3 1 UNK -0.0069 3 C1 4.8880 -12.4860 -9.0070 C.3 1 UNK 0.0960 4 O 6.2640 -12.0980 -8.9750 O.3 1 UNK -0.3634 5 C2 6.4620 -10.6910 -8.8160 C.3 1 UNK 0.0960 6 C3 5.7990 -10.2320 -7.5150 C.3 1 UNK -0.0069 7 C4 7.9610 -10.3880 -8.7590 C.3 1 UNK -0.0337 8 C5 4.7900 -14.0070 -9.1450 C.3 1 UNK -0.0337 9 H 3.9380 -10.3049 -6.6674 H 1 UNK 0.2015 10 H1 3.9315 -10.1222 -8.3317 H 1 UNK 0.2015 11 H2 3.1669 -12.2851 -7.7503 H 1 UNK 0.0839 12 H3 4.6554 -12.5547 -6.8792 H 1 UNK 0.0839 13 H4 4.4031 -12.0219 -9.8403 H 1 UNK 0.0647 14 H5 6.0267 -10.1720 -9.6443 H 1 UNK 0.0647 15 H6 6.2733 -10.7105 -6.6837 H 1 UNK 0.0839 16 H7 5.8979 -9.1711 -7.4166 H 1 UNK 0.0839 17 H8 8.3984 -10.9061 -7.9313 H 1 UNK 0.0256 18 H9 8.1077 -9.3350 -8.6385 H 1 UNK 0.0256 19 H10 8.4250 -10.7111 -9.6674 H 1 UNK 0.0256 20 H11 5.2745 -14.4726 -8.3123 H 1 UNK 0.0256 21 H12 5.2665 -14.3142 -10.0524 H 1 UNK 0.0256 22 H13 3.7604 -14.2976 -9.1667 H 1 UNK 0.0256 @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 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 FDBF06685 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0160 1.3060 0.0090 C.2 1 UNK -0.1029 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0942 3 C2 1.3170 -0.7400 -0.0150 C.3 1 UNK -0.0471 4 H -0.9167 1.8096 0.0206 H 1 UNK 0.0532 5 H1 0.8705 1.8343 0.0029 H 1 UNK 0.0532 6 H2 -0.8846 -0.5321 0.0081 H 1 UNK 0.0564 7 H3 2.1209 -0.0339 -0.0194 H 1 UNK 0.0272 8 H4 1.3731 -1.3498 -0.8924 H 1 UNK 0.0272 9 H5 1.3906 -1.3589 0.8547 H 1 UNK 0.0272 @BOND 1 3 2 1 2 2 1 2 3 1 4 1 4 1 5 1 5 2 6 1 6 3 7 1 7 3 8 1 8 3 9 1 @MOLECULE FDBF06686 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2990 -4.0970 2.8850 C.3 1 UNK 0.0079 2 S 0.1100 -3.1630 1.3410 S.3 1 UNK -0.0148 3 O 0.6080 -3.9340 0.2570 O.3 1 UNK -0.3291 4 H -0.0762 -3.5161 3.7015 H 1 UNK 0.0362 5 H1 1.3345 -4.3127 3.0469 H 1 UNK 0.0362 6 H2 -0.2498 -5.0130 2.8172 H 1 UNK 0.0362 7 H3 0.5069 -3.4345 -0.5684 H 1 UNK 0.2273 @BOND 1 3 2 1 2 2 1 1 3 1 4 1 4 1 5 1 5 1 6 1 6 3 7 1 @MOLECULE FDBF06687 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0160 1.3060 0.0090 C.2 1 UNK -0.1019 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0816 3 C2 1.3170 -0.7400 -0.0150 C.3 1 UNK 0.0085 4 S 1.5070 -1.6740 1.5290 S.3 1 UNK -0.1742 5 H -0.9167 1.8096 0.0206 H 1 UNK 0.0532 6 H1 0.8705 1.8343 0.0029 H 1 UNK 0.0532 7 H2 -0.8846 -0.5321 0.0081 H 1 UNK 0.0574 8 H3 2.1182 -0.0368 -0.1074 H 1 UNK 0.0416 9 H4 1.3374 -1.4149 -0.8451 H 1 UNK 0.0416 10 H5 1.4810 -0.8161 2.5839 H 1 UNK 0.1019 @BOND 1 3 2 1 2 3 4 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 FDBF06688 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2990 -4.0970 2.8850 C.3 1 UNK 0.0065 2 S 1.5070 -1.6740 1.5290 S.3 1 UNK -0.0948 3 S1 0.1100 -3.1630 1.3410 S.3 1 UNK -0.0322 4 O 0.6080 -3.9340 0.2570 O.3 1 UNK -0.3305 5 H -0.3935 -4.9126 2.8955 H 1 UNK 0.0362 6 H1 0.1046 -3.4533 3.7173 H 1 UNK 0.0362 7 H2 1.2974 -4.4759 2.9527 H 1 UNK 0.0362 8 H3 1.4772 -0.8822 0.4236 H 1 UNK 0.1152 9 H4 0.5069 -3.4345 -0.5684 H 1 UNK 0.2272 @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 4 9 1 @MOLECULE FDBF06689 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2990 -4.0970 2.8850 C.3 1 UNK 0.0374 2 C1 -0.6760 -5.2450 2.9000 C.2 1 UNK -0.0792 3 C2 -0.2350 -6.4790 2.8860 C.2 1 UNK -0.1018 4 S 0.1100 -3.1630 1.3410 S.3 1 UNK -0.0073 5 O 0.6080 -3.9340 0.2570 O.3 1 UNK -0.3286 6 H 0.1048 -3.4532 3.7173 H 1 UNK 0.0441 7 H1 1.2973 -4.4761 2.9526 H 1 UNK 0.0441 8 H2 -1.6910 -5.0599 2.9213 H 1 UNK 0.0575 9 H3 0.7801 -6.6640 2.8647 H 1 UNK 0.0532 10 H4 -0.9028 -7.2658 2.8963 H 1 UNK 0.0532 11 H5 0.5069 -3.4345 -0.5684 H 1 UNK 0.2273 @BOND 1 5 4 1 2 4 1 1 3 1 2 1 4 3 2 2 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 5 11 1 @MOLECULE FDBF06690 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2990 -4.0970 2.8850 C.3 1 UNK 0.0067 2 C1 1.3170 -0.7400 -0.0150 C.3 1 UNK -0.0066 3 S 1.5070 -1.6740 1.5290 S.3 1 UNK -0.0810 4 S1 0.1100 -3.1630 1.3410 S.3 1 UNK -0.0294 5 O 0.6080 -3.9340 0.2570 O.3 1 UNK -0.3303 6 H -0.3935 -4.9126 2.8955 H 1 UNK 0.0362 7 H1 0.1046 -3.4533 3.7173 H 1 UNK 0.0362 8 H2 1.2974 -4.4759 2.9527 H 1 UNK 0.0362 9 H3 2.0093 0.0758 -0.0259 H 1 UNK 0.0349 10 H4 0.3185 -0.3613 -0.0822 H 1 UNK 0.0349 11 H5 1.5111 -1.3837 -0.8474 H 1 UNK 0.0349 12 H6 0.5069 -3.4345 -0.5684 H 1 UNK 0.2273 @BOND 1 2 3 1 2 5 4 1 3 4 3 1 4 4 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 5 12 1 @MOLECULE FDBF06691 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2990 -4.0970 2.8850 C.3 1 UNK 0.0360 2 C1 -0.6760 -5.2450 2.9000 C.2 1 UNK -0.0793 3 C2 -0.2350 -6.4790 2.8860 C.2 1 UNK -0.1018 4 S 1.5070 -1.6740 1.5290 S.3 1 UNK -0.0943 5 S1 0.1100 -3.1630 1.3410 S.3 1 UNK -0.0253 6 O 0.6080 -3.9340 0.2570 O.3 1 UNK -0.3299 7 H 0.1048 -3.4532 3.7173 H 1 UNK 0.0441 8 H1 1.2973 -4.4761 2.9526 H 1 UNK 0.0441 9 H2 -1.6910 -5.0599 2.9213 H 1 UNK 0.0575 10 H3 0.7801 -6.6640 2.8647 H 1 UNK 0.0532 11 H4 -0.9028 -7.2658 2.8963 H 1 UNK 0.0532 12 H5 1.4772 -0.8822 0.4236 H 1 UNK 0.1152 13 H6 0.5069 -3.4345 -0.5684 H 1 UNK 0.2273 @BOND 1 6 5 1 2 5 4 1 3 5 1 1 4 1 2 1 5 3 2 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 6 13 1 @MOLECULE FDBF06692 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2990 -4.0970 2.8850 C.3 1 UNK 0.0067 2 C1 -0.0160 1.3060 0.0090 C.2 1 UNK -0.1018 3 C2 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0805 4 C3 1.3170 -0.7400 -0.0150 C.3 1 UNK 0.0230 5 S 1.5070 -1.6740 1.5290 S.3 1 UNK -0.0735 6 S1 0.1100 -3.1630 1.3410 S.3 1 UNK -0.0289 7 O 0.6080 -3.9340 0.2570 O.3 1 UNK -0.3303 8 H -0.3935 -4.9126 2.8955 H 1 UNK 0.0362 9 H1 0.1046 -3.4533 3.7173 H 1 UNK 0.0362 10 H2 1.2974 -4.4759 2.9527 H 1 UNK 0.0362 11 H3 -0.9167 1.8096 0.0206 H 1 UNK 0.0532 12 H4 0.8705 1.8343 0.0029 H 1 UNK 0.0532 13 H5 -0.8846 -0.5321 0.0081 H 1 UNK 0.0575 14 H6 2.1182 -0.0368 -0.1074 H 1 UNK 0.0428 15 H7 1.3374 -1.4149 -0.8451 H 1 UNK 0.0428 16 H8 0.5069 -3.4345 -0.5684 H 1 UNK 0.2273 @BOND 1 4 3 1 2 4 5 1 3 3 2 2 4 7 6 1 5 6 5 1 6 6 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 7 16 1 @MOLECULE FDBF06693 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2990 -4.0970 2.8850 C.3 1 UNK 0.0362 2 C1 -0.6760 -5.2450 2.9000 C.2 1 UNK -0.0793 3 C2 -0.2350 -6.4790 2.8860 C.2 1 UNK -0.1018 4 C3 1.3170 -0.7400 -0.0150 C.3 1 UNK -0.0066 5 S 1.5070 -1.6740 1.5290 S.3 1 UNK -0.0804 6 S1 0.1100 -3.1630 1.3410 S.3 1 UNK -0.0225 7 O 0.6080 -3.9340 0.2570 O.3 1 UNK -0.3297 8 H 0.1048 -3.4532 3.7173 H 1 UNK 0.0441 9 H1 1.2973 -4.4761 2.9526 H 1 UNK 0.0441 10 H2 -1.6910 -5.0599 2.9213 H 1 UNK 0.0575 11 H3 0.7801 -6.6640 2.8647 H 1 UNK 0.0532 12 H4 -0.9028 -7.2658 2.8963 H 1 UNK 0.0532 13 H5 2.0093 0.0758 -0.0259 H 1 UNK 0.0349 14 H6 0.3185 -0.3613 -0.0822 H 1 UNK 0.0349 15 H7 1.5111 -1.3837 -0.8474 H 1 UNK 0.0349 16 H8 0.5069 -3.4345 -0.5684 H 1 UNK 0.2273 @BOND 1 4 5 1 2 7 6 1 3 6 5 1 4 6 1 1 5 1 2 1 6 3 2 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 FDBF06695 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.9980 1.7950 3.5780 S.3 1 UNK -0.0212 2 O 4.8310 2.5770 4.7530 O.3 1 UNK -0.2667 3 O1 6.1540 1.0080 3.3260 O.3 1 UNK -0.2667 4 N 4.8520 2.8360 2.2980 N.3 1 UNK -0.1923 5 C 4.1160 4.0920 2.4560 C.3 1 UNK 0.0080 6 C1 5.4590 2.4990 1.0080 C.3 1 UNK 0.0080 7 H 3.9745 3.0312 4.7201 H 1 UNK 0.2433 8 H1 6.0593 0.5588 2.4715 H 1 UNK 0.2433 9 H2 4.1268 4.6305 1.5314 H 1 UNK 0.0408 10 H3 4.5788 4.6831 3.2184 H 1 UNK 0.0408 11 H4 3.1046 3.8802 2.7336 H 1 UNK 0.0408 12 H5 5.2632 3.2825 0.3061 H 1 UNK 0.0408 13 H6 5.0412 1.5830 0.6457 H 1 UNK 0.0408 14 H7 6.5159 2.3853 1.1300 H 1 UNK 0.0408 @BOND 1 6 4 1 2 4 5 1 3 4 1 1 4 3 1 1 5 1 2 1 6 2 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 FDBF06696 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.0310 -0.2420 2.6800 S.O 1 UNK -0.0191 2 O -0.5280 1.0630 2.6440 O.2 1 UNK -0.1699 3 O1 -0.4940 -1.2920 3.4810 O.3 1 UNK -0.2715 4 H 1.3236 -0.0838 3.0722 H 1 UNK 0.2181 5 H1 -1.4209 -1.4486 3.2418 H 1 UNK 0.2426 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 1 @MOLECULE FDBF06698 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.8520 2.8360 2.2980 N.4 1 UNK 0.2226 2 C 4.1160 4.0920 2.4560 C.3 1 UNK -0.0451 3 C1 5.4590 2.4990 1.0080 C.3 1 UNK -0.0451 4 H 4.2013 2.0833 2.5226 H 1 UNK 0.2008 5 H1 5.6580 2.9583 2.9111 H 1 UNK 0.2008 6 H2 3.2373 4.0697 1.8458 H 1 UNK 0.0777 7 H3 4.7376 4.9098 2.1564 H 1 UNK 0.0777 8 H4 3.8353 4.2144 3.4812 H 1 UNK 0.0777 9 H5 4.6893 2.3474 0.2804 H 1 UNK 0.0777 10 H6 6.0362 1.6036 1.1085 H 1 UNK 0.0777 11 H7 6.0949 3.2998 0.6930 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 @MOLECULE FDBF06699 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0605 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0155 3 C2 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0356 4 N -1.4130 -2.0020 0.0050 N.4 1 UNK 0.2185 5 H 0.9848 1.8965 0.0023 H 1 UNK 0.0232 6 H1 -0.5199 1.8712 0.8902 H 1 UNK 0.0232 7 H2 -0.5366 1.8801 -0.8570 H 1 UNK 0.0232 8 H3 0.5196 -0.3581 0.8690 H 1 UNK 0.0314 9 H4 0.5028 -0.3491 -0.8783 H 1 UNK 0.0314 10 H5 -1.9507 -0.1797 -0.8538 H 1 UNK 0.0813 11 H6 -1.9337 -0.1891 0.8935 H 1 UNK 0.0813 12 H7 -0.9357 -2.3310 -0.8343 H 1 UNK 0.1994 13 H8 -2.3699 -2.3551 0.0125 H 1 UNK 0.1994 14 H9 -0.9195 -2.3398 0.8313 H 1 UNK 0.1994 @BOND 1 2 1 1 2 2 3 1 3 4 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 4 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF06700 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0230 1.3690 0.0110 C.ar 1 UNK -0.0604 2 C1 0.0000 -0.0150 0.0030 C.ar 1 UNK -0.0434 3 C2 1.2050 -0.6880 -0.0130 C.ar 1 UNK 0.0410 4 C3 2.4040 0.0320 -0.0200 C.ar 1 UNK -0.0434 5 C4 2.3720 1.4290 -0.0120 C.ar 1 UNK -0.0604 6 C5 1.1600 2.0870 0.0030 C.ar 1 UNK -0.0617 7 Cl 1.2320 -2.4240 -0.0240 Cl 1 UNK -0.0835 8 H -0.9264 1.8677 0.0230 H 1 UNK 0.0618 9 H1 -0.8856 -0.5448 0.0090 H 1 UNK 0.0632 10 H2 3.3079 -0.4660 -0.0310 H 1 UNK 0.0632 11 H3 3.2528 1.9668 -0.0173 H 1 UNK 0.0618 12 H4 1.1352 3.1187 0.0083 H 1 UNK 0.0618 @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 1 8 1 9 2 9 1 10 4 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF06701 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8560 -5.2990 0.5810 C.3 1 UNK -0.0426 2 N -1.7880 -4.3180 0.3700 N.4 1 UNK 0.2382 3 C1 -1.4000 -4.0030 -0.8810 C.3 1 UNK 0.0122 4 S -2.1540 -4.7500 -2.2250 S.3 1 UNK -0.1292 5 C2 -1.1430 -3.6790 1.5200 C.3 1 UNK -0.0426 6 H -3.0268 -5.4201 1.6303 H 1 UNK 0.0778 7 H1 -2.5673 -6.2376 0.1560 H 1 UNK 0.0778 8 H2 -3.7537 -4.9556 0.1108 H 1 UNK 0.0778 9 H3 -1.0653 -4.9828 0.0940 H 1 UNK 0.2036 10 H4 -0.3563 -4.2296 -0.9470 H 1 UNK 0.0935 11 H5 -1.6876 -2.9768 -0.9766 H 1 UNK 0.0935 12 H6 -1.8662 -6.0792 -2.2253 H 1 UNK 0.1067 13 H7 -1.7967 -2.9371 1.9289 H 1 UNK 0.0778 14 H8 -0.2308 -3.2164 1.2057 H 1 UNK 0.0778 15 H9 -0.9304 -4.4168 2.2652 H 1 UNK 0.0778 @BOND 1 1 2 1 2 2 5 1 3 2 3 1 4 3 4 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 4 12 1 12 5 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF06702 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3050 -0.8160 8.4190 C.3 1 UNK -0.0418 2 C1 4.2690 -1.4610 9.4170 C.3 1 UNK 0.0414 3 O 4.3990 -2.8530 9.1220 O.3 1 UNK -0.3953 4 H 3.2076 0.2264 8.6399 H 1 UNK 0.0252 5 H1 2.3472 -1.2872 8.4928 H 1 UNK 0.0252 6 H2 3.6861 -0.9362 7.4264 H 1 UNK 0.0252 7 H3 3.8879 -1.3408 10.4096 H 1 UNK 0.0554 8 H4 5.2268 -0.9898 9.3432 H 1 UNK 0.0554 9 H5 3.5307 -3.2802 9.1889 H 1 UNK 0.2094 @BOND 1 1 2 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 @MOLECULE FDBF06703 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7230 -1.2890 10.8360 C.3 1 UNK -0.0091 2 C1 4.7290 -1.8150 11.8280 C.2 1 UNK 0.1172 3 O 5.7780 -2.2810 11.4380 O.2 1 UNK -0.3013 4 H 2.8656 -0.9200 11.3591 H 1 UNK 0.0303 5 H1 3.4263 -2.0777 10.1766 H 1 UNK 0.0303 6 H2 4.1630 -0.4960 10.2682 H 1 UNK 0.0303 7 H3 4.5247 -1.7784 12.8389 H 1 UNK 0.1023 @BOND 1 1 2 1 2 3 2 2 3 1 4 1 4 1 5 1 5 1 6 1 6 2 7 1 @MOLECULE FDBF06704 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4370 -1.7630 13.2650 C.ar 1 UNK 0.0142 2 C1 5.3710 -2.2510 14.1890 C.ar 1 UNK -0.0515 3 C2 5.0980 -2.1960 15.5260 C.ar 1 UNK -0.0611 4 C3 3.8890 -1.6650 15.9710 C.ar 1 UNK -0.0617 5 C4 2.9560 -1.1840 15.0560 C.ar 1 UNK -0.0611 6 C5 3.2230 -1.2300 13.7170 C.ar 1 UNK -0.0515 7 C6 4.7290 -1.8150 11.8280 C.2 1 UNK 0.1502 8 O 5.7780 -2.2810 11.4380 O.2 1 UNK -0.2957 9 H 6.2634 -2.6512 13.8597 H 1 UNK 0.0624 10 H1 5.7881 -2.5482 16.2077 H 1 UNK 0.0618 11 H2 3.6844 -1.6281 16.9818 H 1 UNK 0.0618 12 H3 2.0615 -0.7922 15.3899 H 1 UNK 0.0618 13 H4 2.5314 -0.8726 13.0395 H 1 UNK 0.0624 14 H5 4.0408 -1.4546 11.1487 H 1 UNK 0.1081 @BOND 1 8 7 2 2 7 1 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 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF06705 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.6140 -1.6160 17.3310 N.pl3 1 UNK -0.3469 2 C 4.5930 -2.1220 18.2960 C.3 1 UNK -0.0024 3 C1 4.4370 -1.7630 13.2650 C.ar 1 UNK -0.0616 4 C2 5.3710 -2.2510 14.1890 C.ar 1 UNK -0.0600 5 C3 5.0980 -2.1960 15.5260 C.ar 1 UNK -0.0409 6 C4 3.8890 -1.6650 15.9710 C.ar 1 UNK 0.0269 7 C5 2.9560 -1.1840 15.0560 C.ar 1 UNK -0.0409 8 C6 3.2230 -1.2300 13.7170 C.ar 1 UNK -0.0600 9 H 2.7604 -1.2409 17.6470 H 1 UNK 0.1457 10 H1 5.4522 -2.4879 17.7738 H 1 UNK 0.0425 11 H2 4.1560 -2.9163 18.8643 H 1 UNK 0.0425 12 H3 4.8859 -1.3314 18.9548 H 1 UNK 0.0425 13 H4 4.6431 -1.7963 12.2543 H 1 UNK 0.0618 14 H5 6.2634 -2.6512 13.8597 H 1 UNK 0.0618 15 H6 5.7881 -2.5482 16.2077 H 1 UNK 0.0636 16 H7 2.0615 -0.7922 15.3899 H 1 UNK 0.0636 17 H8 2.5314 -0.8726 13.0395 H 1 UNK 0.0618 @BOND 1 3 8 ar 2 3 4 ar 3 8 7 ar 4 4 5 ar 5 7 6 ar 6 5 6 ar 7 6 1 1 8 1 2 1 9 1 9 1 10 2 10 1 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 @MOLECULE FDBF06706 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3050 -0.8160 8.4190 C.3 1 UNK -0.0326 2 C1 3.9100 -0.8770 7.0140 C.3 1 UNK -0.0632 3 C2 4.2690 -1.4610 9.4170 C.3 1 UNK 0.0440 4 O 4.3990 -2.8530 9.1220 O.3 1 UNK -0.3950 5 H 2.3743 -1.3437 8.4299 H 1 UNK 0.0285 6 H1 3.1388 0.2051 8.6921 H 1 UNK 0.0285 7 H2 4.0760 -1.8982 6.7412 H 1 UNK 0.0230 8 H3 4.8406 -0.3491 7.0032 H 1 UNK 0.0230 9 H4 3.2362 -0.4263 6.3156 H 1 UNK 0.0230 10 H5 3.8879 -1.3408 10.4096 H 1 UNK 0.0557 11 H6 5.2268 -0.9898 9.3432 H 1 UNK 0.0557 12 H7 3.5307 -3.2802 9.1889 H 1 UNK 0.2094 @BOND 1 2 1 1 2 1 3 1 3 4 3 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 3 11 1 11 4 12 1 @MOLECULE FDBF06707 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3050 -0.8160 8.4190 C.3 1 UNK -0.0392 2 C1 3.7230 -1.2890 10.8360 C.3 1 UNK -0.0392 3 C2 4.2690 -1.4610 9.4170 C.3 1 UNK 0.0496 4 O 4.3990 -2.8530 9.1220 O.3 1 UNK -0.3923 5 H 3.6862 -0.9359 7.4264 H 1 UNK 0.0254 6 H1 3.2074 0.2264 8.6401 H 1 UNK 0.0254 7 H2 2.3473 -1.2874 8.4926 H 1 UNK 0.0254 8 H3 3.6257 -0.2466 11.0568 H 1 UNK 0.0254 9 H4 4.3965 -1.7402 11.5344 H 1 UNK 0.0254 10 H5 2.7650 -1.7600 10.9091 H 1 UNK 0.0254 11 H6 5.2270 -0.9902 9.3435 H 1 UNK 0.0588 12 H7 3.5306 -3.2801 9.1885 H 1 UNK 0.2098 @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 2 8 1 8 2 9 1 9 2 10 1 10 3 11 1 11 4 12 1 @MOLECULE FDBF06708 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7230 -1.2890 10.8360 C.3 1 UNK 0.0260 2 C1 4.2690 -1.4610 9.4170 C.3 1 UNK 0.0506 3 O 4.3990 -2.8530 9.1220 O.3 1 UNK -0.3946 4 C2 4.7290 -1.8150 11.8280 C.2 1 UNK 0.1225 5 O1 5.7780 -2.2810 11.4380 O.2 1 UNK -0.3010 6 H 2.8070 -1.8332 10.9342 H 1 UNK 0.0361 7 H1 3.5433 -0.2515 11.0260 H 1 UNK 0.0361 8 H2 3.5955 -1.0098 8.7186 H 1 UNK 0.0561 9 H3 5.2270 -0.9900 9.3440 H 1 UNK 0.0561 10 H4 3.5306 -3.2800 9.1882 H 1 UNK 0.2094 11 H5 4.5247 -1.7784 12.8389 H 1 UNK 0.1027 @BOND 1 3 2 1 2 2 1 1 3 1 4 1 4 5 4 2 5 1 6 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 4 11 1 @MOLECULE FDBF06709 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7230 -1.2890 10.8360 C.3 1 UNK -0.0014 2 C1 4.4370 -1.7630 13.2650 C.ar 1 UNK 0.0171 3 C2 5.3710 -2.2510 14.1890 C.ar 1 UNK -0.0513 4 C3 5.0980 -2.1960 15.5260 C.ar 1 UNK -0.0611 5 C4 3.8890 -1.6650 15.9710 C.ar 1 UNK -0.0617 6 C5 2.9560 -1.1840 15.0560 C.ar 1 UNK -0.0611 7 C6 3.2230 -1.2300 13.7170 C.ar 1 UNK -0.0513 8 C7 4.7290 -1.8150 11.8280 C.2 1 UNK 0.1601 9 O 5.7780 -2.2810 11.4380 O.2 1 UNK -0.2924 10 H 4.1046 -1.4086 9.8435 H 1 UNK 0.0309 11 H1 3.5433 -0.2515 11.0264 H 1 UNK 0.0309 12 H2 2.8071 -1.8335 10.9340 H 1 UNK 0.0309 13 H3 6.2634 -2.6512 13.8597 H 1 UNK 0.0624 14 H4 5.7881 -2.5482 16.2077 H 1 UNK 0.0618 15 H5 3.6844 -1.6281 16.9818 H 1 UNK 0.0618 16 H6 2.0615 -0.7922 15.3899 H 1 UNK 0.0618 17 H7 2.5314 -0.8726 13.0395 H 1 UNK 0.0624 @BOND 1 1 8 1 2 9 8 2 3 8 2 1 4 2 7 ar 5 2 3 ar 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 3 13 1 14 4 14 1 15 5 15 1 16 6 16 1 17 7 17 1 @MOLECULE FDBF06710 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.6140 -1.6160 17.3310 N.pl3 1 UNK -0.3469 2 C 4.5930 -2.1220 18.2960 C.3 1 UNK -0.0024 3 C1 4.4370 -1.7630 13.2650 C.ar 1 UNK 0.0143 4 C2 5.3710 -2.2510 14.1890 C.ar 1 UNK -0.0498 5 C3 5.0980 -2.1960 15.5260 C.ar 1 UNK -0.0402 6 C4 3.8890 -1.6650 15.9710 C.ar 1 UNK 0.0269 7 C5 2.9560 -1.1840 15.0560 C.ar 1 UNK -0.0402 8 C6 3.2230 -1.2300 13.7170 C.ar 1 UNK -0.0498 9 C7 4.7290 -1.8150 11.8280 C.2 1 UNK 0.1502 10 O 5.7780 -2.2810 11.4380 O.2 1 UNK -0.2957 11 H 2.7604 -1.2409 17.6470 H 1 UNK 0.1457 12 H1 5.4522 -2.4879 17.7738 H 1 UNK 0.0425 13 H2 4.1560 -2.9163 18.8643 H 1 UNK 0.0425 14 H3 4.8859 -1.3314 18.9548 H 1 UNK 0.0425 15 H4 6.2634 -2.6512 13.8597 H 1 UNK 0.0625 16 H5 5.7881 -2.5482 16.2077 H 1 UNK 0.0636 17 H6 2.0615 -0.7922 15.3899 H 1 UNK 0.0636 18 H7 2.5314 -0.8726 13.0395 H 1 UNK 0.0625 19 H8 4.0408 -1.4546 11.1487 H 1 UNK 0.1081 @BOND 1 10 9 2 2 9 3 1 3 3 8 ar 4 3 4 ar 5 8 7 ar 6 4 5 ar 7 7 6 ar 8 5 6 ar 9 6 1 1 10 1 2 1 11 1 11 1 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 9 19 1 @MOLECULE FDBF06711 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3050 -0.8160 8.4190 C.3 1 UNK -0.0386 2 C1 3.7230 -1.2890 10.8360 C.3 1 UNK 0.0286 3 C2 4.2690 -1.4610 9.4170 C.3 1 UNK 0.0588 4 O 4.3990 -2.8530 9.1220 O.3 1 UNK -0.3917 5 C3 4.7290 -1.8150 11.8280 C.2 1 UNK 0.1227 6 O1 5.7780 -2.2810 11.4380 O.2 1 UNK -0.3009 7 H 3.6862 -0.9359 7.4264 H 1 UNK 0.0255 8 H1 3.2074 0.2264 8.6401 H 1 UNK 0.0255 9 H2 2.3473 -1.2874 8.4926 H 1 UNK 0.0255 10 H3 2.8070 -1.8332 10.9342 H 1 UNK 0.0364 11 H4 3.5433 -0.2515 11.0260 H 1 UNK 0.0364 12 H5 5.2270 -0.9902 9.3435 H 1 UNK 0.0594 13 H6 3.5306 -3.2801 9.1885 H 1 UNK 0.2098 14 H7 4.5247 -1.7784 12.8389 H 1 UNK 0.1027 @BOND 1 1 3 1 2 4 3 1 3 3 2 1 4 2 5 1 5 6 5 2 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 @MOLECULE FDBF06712 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7230 -1.2890 10.8360 C.3 1 UNK 0.0336 2 C1 4.2690 -1.4610 9.4170 C.3 1 UNK 0.0512 3 O 4.3990 -2.8530 9.1220 O.3 1 UNK -0.3946 4 C2 4.4370 -1.7630 13.2650 C.ar 1 UNK 0.0175 5 C3 5.3710 -2.2510 14.1890 C.ar 1 UNK -0.0513 6 C4 5.0980 -2.1960 15.5260 C.ar 1 UNK -0.0611 7 C5 3.8890 -1.6650 15.9710 C.ar 1 UNK -0.0617 8 C6 2.9560 -1.1840 15.0560 C.ar 1 UNK -0.0611 9 C7 3.2230 -1.2300 13.7170 C.ar 1 UNK -0.0513 10 C8 4.7290 -1.8150 11.8280 C.2 1 UNK 0.1653 11 O1 5.7780 -2.2810 11.4380 O.2 1 UNK -0.2920 12 H 2.8070 -1.8332 10.9342 H 1 UNK 0.0367 13 H1 3.5433 -0.2515 11.0260 H 1 UNK 0.0367 14 H2 3.5955 -1.0098 8.7186 H 1 UNK 0.0561 15 H3 5.2270 -0.9900 9.3440 H 1 UNK 0.0561 16 H4 3.5306 -3.2800 9.1882 H 1 UNK 0.2094 17 H5 6.2634 -2.6512 13.8597 H 1 UNK 0.0624 18 H6 5.7881 -2.5482 16.2077 H 1 UNK 0.0618 19 H7 3.6844 -1.6281 16.9818 H 1 UNK 0.0618 20 H8 2.0615 -0.7922 15.3899 H 1 UNK 0.0618 21 H9 2.5314 -0.8726 13.0395 H 1 UNK 0.0624 @BOND 1 3 2 1 2 2 1 1 3 1 10 1 4 11 10 2 5 10 4 1 6 4 9 ar 7 4 5 ar 8 9 8 ar 9 5 6 ar 10 8 7 ar 11 6 7 ar 12 1 12 1 13 1 13 1 14 2 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 @MOLECULE FDBF06713 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.6140 -1.6160 17.3310 N.pl3 1 UNK -0.3469 2 C 4.5930 -2.1220 18.2960 C.3 1 UNK -0.0024 3 C1 3.7230 -1.2890 10.8360 C.3 1 UNK -0.0014 4 C2 4.4370 -1.7630 13.2650 C.ar 1 UNK 0.0172 5 C3 5.3710 -2.2510 14.1890 C.ar 1 UNK -0.0495 6 C4 5.0980 -2.1960 15.5260 C.ar 1 UNK -0.0402 7 C5 3.8890 -1.6650 15.9710 C.ar 1 UNK 0.0269 8 C6 2.9560 -1.1840 15.0560 C.ar 1 UNK -0.0402 9 C7 3.2230 -1.2300 13.7170 C.ar 1 UNK -0.0495 10 C8 4.7290 -1.8150 11.8280 C.2 1 UNK 0.1601 11 O 5.7780 -2.2810 11.4380 O.2 1 UNK -0.2924 12 H 2.7604 -1.2409 17.6470 H 1 UNK 0.1457 13 H1 5.4522 -2.4879 17.7738 H 1 UNK 0.0425 14 H2 4.1560 -2.9163 18.8643 H 1 UNK 0.0425 15 H3 4.8859 -1.3314 18.9548 H 1 UNK 0.0425 16 H4 4.1046 -1.4086 9.8435 H 1 UNK 0.0309 17 H5 3.5433 -0.2515 11.0264 H 1 UNK 0.0309 18 H6 2.8071 -1.8335 10.9340 H 1 UNK 0.0309 19 H7 6.2634 -2.6512 13.8597 H 1 UNK 0.0625 20 H8 5.7881 -2.5482 16.2077 H 1 UNK 0.0636 21 H9 2.0615 -0.7922 15.3899 H 1 UNK 0.0636 22 H10 2.5314 -0.8726 13.0395 H 1 UNK 0.0625 @BOND 1 3 10 1 2 11 10 2 3 10 4 1 4 4 9 ar 5 4 5 ar 6 9 8 ar 7 5 6 ar 8 8 7 ar 9 6 7 ar 10 7 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 6 20 1 21 8 21 1 22 9 22 1 @MOLECULE FDBF06714 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9470 -0.2320 6.0160 C.3 1 UNK -0.0558 2 C1 1.6610 -1.0580 5.9400 C.3 1 UNK -0.0653 3 C2 3.3050 -0.8160 8.4190 C.3 1 UNK -0.0297 4 C3 3.9100 -0.8770 7.0140 C.3 1 UNK -0.0512 5 C4 4.2690 -1.4610 9.4170 C.3 1 UNK 0.0442 6 O 4.3990 -2.8530 9.1220 O.3 1 UNK -0.3950 7 H 2.7140 0.7618 6.3368 H 1 UNK 0.0263 8 H1 3.4057 -0.1970 5.0499 H 1 UNK 0.0263 9 H2 1.2021 -1.0932 6.9059 H 1 UNK 0.0230 10 H3 1.8939 -2.0519 5.6194 H 1 UNK 0.0230 11 H4 0.9878 -0.6065 5.2415 H 1 UNK 0.0230 12 H5 2.3743 -1.3437 8.4299 H 1 UNK 0.0287 13 H6 3.1388 0.2051 8.6921 H 1 UNK 0.0287 14 H7 4.8409 -0.3496 7.0033 H 1 UNK 0.0266 15 H8 4.0756 -1.8982 6.7409 H 1 UNK 0.0266 16 H9 3.8879 -1.3408 10.4096 H 1 UNK 0.0557 17 H10 5.2268 -0.9898 9.3432 H 1 UNK 0.0557 18 H11 3.5307 -3.2802 9.1889 H 1 UNK 0.2094 @BOND 1 2 1 1 2 1 4 1 3 4 3 1 4 3 5 1 5 6 5 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 @MOLECULE FDBF06715 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3050 -0.8160 8.4190 C.3 1 UNK -0.0300 2 C1 3.9100 -0.8770 7.0140 C.3 1 UNK -0.0629 3 C2 3.7230 -1.2890 10.8360 C.3 1 UNK -0.0390 4 C3 4.2690 -1.4610 9.4170 C.3 1 UNK 0.0522 5 O 4.3990 -2.8530 9.1220 O.3 1 UNK -0.3921 6 H 2.3743 -1.3437 8.4299 H 1 UNK 0.0287 7 H1 3.1388 0.2051 8.6921 H 1 UNK 0.0287 8 H2 4.0760 -1.8982 6.7412 H 1 UNK 0.0231 9 H3 4.8406 -0.3491 7.0032 H 1 UNK 0.0231 10 H4 3.2362 -0.4263 6.3156 H 1 UNK 0.0231 11 H5 3.6257 -0.2466 11.0568 H 1 UNK 0.0254 12 H6 4.3965 -1.7402 11.5344 H 1 UNK 0.0254 13 H7 2.7650 -1.7600 10.9091 H 1 UNK 0.0254 14 H8 5.2270 -0.9902 9.3435 H 1 UNK 0.0590 15 H9 3.5306 -3.2801 9.1885 H 1 UNK 0.2098 @BOND 1 2 1 1 2 1 4 1 3 5 4 1 4 4 3 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 @MOLECULE FDBF06716 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9470 -0.2320 6.0160 C.3 1 UNK -0.0558 2 C1 1.6610 -1.0580 5.9400 C.3 1 UNK -0.0653 3 C2 3.3050 -0.8160 8.4190 C.3 1 UNK -0.0271 4 C3 3.9100 -0.8770 7.0140 C.3 1 UNK -0.0510 5 C4 3.7230 -1.2890 10.8360 C.3 1 UNK -0.0389 6 C5 4.2690 -1.4610 9.4170 C.3 1 UNK 0.0524 7 O 4.3990 -2.8530 9.1220 O.3 1 UNK -0.3921 8 H 2.7140 0.7618 6.3368 H 1 UNK 0.0263 9 H1 3.4057 -0.1970 5.0499 H 1 UNK 0.0263 10 H2 1.2021 -1.0932 6.9059 H 1 UNK 0.0230 11 H3 1.8939 -2.0519 5.6194 H 1 UNK 0.0230 12 H4 0.9878 -0.6065 5.2415 H 1 UNK 0.0230 13 H5 2.3743 -1.3437 8.4299 H 1 UNK 0.0290 14 H6 3.1388 0.2051 8.6921 H 1 UNK 0.0290 15 H7 4.8409 -0.3496 7.0033 H 1 UNK 0.0266 16 H8 4.0756 -1.8982 6.7409 H 1 UNK 0.0266 17 H9 3.6257 -0.2466 11.0568 H 1 UNK 0.0254 18 H10 4.3965 -1.7402 11.5344 H 1 UNK 0.0254 19 H11 2.7650 -1.7600 10.9091 H 1 UNK 0.0254 20 H12 5.2270 -0.9902 9.3435 H 1 UNK 0.0590 21 H13 3.5306 -3.2801 9.1885 H 1 UNK 0.2098 @BOND 1 2 1 1 2 1 4 1 3 4 3 1 4 3 6 1 5 7 6 1 6 6 5 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 5 19 1 19 6 20 1 20 7 21 1 @MOLECULE FDBF06717 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3050 -0.8160 8.4190 C.3 1 UNK -0.0293 2 C1 3.9100 -0.8770 7.0140 C.3 1 UNK -0.0629 3 C2 3.7230 -1.2890 10.8360 C.3 1 UNK 0.0288 4 C3 4.2690 -1.4610 9.4170 C.3 1 UNK 0.0614 5 O 4.3990 -2.8530 9.1220 O.3 1 UNK -0.3914 6 C4 4.7290 -1.8150 11.8280 C.2 1 UNK 0.1227 7 O1 5.7780 -2.2810 11.4380 O.2 1 UNK -0.3009 8 H 2.3743 -1.3437 8.4299 H 1 UNK 0.0287 9 H1 3.1388 0.2051 8.6921 H 1 UNK 0.0287 10 H2 4.0760 -1.8982 6.7412 H 1 UNK 0.0231 11 H3 4.8406 -0.3491 7.0032 H 1 UNK 0.0231 12 H4 3.2362 -0.4263 6.3156 H 1 UNK 0.0231 13 H5 2.8070 -1.8332 10.9342 H 1 UNK 0.0364 14 H6 3.5433 -0.2515 11.0260 H 1 UNK 0.0364 15 H7 5.2270 -0.9902 9.3435 H 1 UNK 0.0597 16 H8 3.5306 -3.2801 9.1885 H 1 UNK 0.2098 17 H9 4.5247 -1.7784 12.8389 H 1 UNK 0.1027 @BOND 1 2 1 1 2 1 4 1 3 5 4 1 4 4 3 1 5 3 6 1 6 7 6 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 6 17 1 @MOLECULE FDBF06718 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3050 -0.8160 8.4190 C.3 1 UNK -0.0385 2 C1 3.7230 -1.2890 10.8360 C.3 1 UNK 0.0362 3 C2 4.2690 -1.4610 9.4170 C.3 1 UNK 0.0594 4 O 4.3990 -2.8530 9.1220 O.3 1 UNK -0.3916 5 C3 4.4370 -1.7630 13.2650 C.ar 1 UNK 0.0175 6 C4 5.3710 -2.2510 14.1890 C.ar 1 UNK -0.0513 7 C5 5.0980 -2.1960 15.5260 C.ar 1 UNK -0.0611 8 C6 3.8890 -1.6650 15.9710 C.ar 1 UNK -0.0617 9 C7 2.9560 -1.1840 15.0560 C.ar 1 UNK -0.0611 10 C8 3.2230 -1.2300 13.7170 C.ar 1 UNK -0.0513 11 C9 4.7290 -1.8150 11.8280 C.2 1 UNK 0.1656 12 O1 5.7780 -2.2810 11.4380 O.2 1 UNK -0.2920 13 H 3.6862 -0.9359 7.4264 H 1 UNK 0.0255 14 H1 3.2074 0.2264 8.6401 H 1 UNK 0.0255 15 H2 2.3473 -1.2874 8.4926 H 1 UNK 0.0255 16 H3 2.8070 -1.8332 10.9342 H 1 UNK 0.0370 17 H4 3.5433 -0.2515 11.0260 H 1 UNK 0.0370 18 H5 5.2270 -0.9902 9.3435 H 1 UNK 0.0595 19 H6 3.5306 -3.2801 9.1885 H 1 UNK 0.2098 20 H7 6.2634 -2.6512 13.8597 H 1 UNK 0.0624 21 H8 5.7881 -2.5482 16.2077 H 1 UNK 0.0618 22 H9 3.6844 -1.6281 16.9818 H 1 UNK 0.0618 23 H10 2.0615 -0.7922 15.3899 H 1 UNK 0.0618 24 H11 2.5314 -0.8726 13.0395 H 1 UNK 0.0624 @BOND 1 1 3 1 2 4 3 1 3 3 2 1 4 2 11 1 5 12 11 2 6 11 5 1 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 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 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBF06719 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6710 2.1850 -0.0230 C.3 1 UNK 0.1565 2 O 3.6850 3.0970 1.0880 O.3 1 UNK -0.3493 3 C1 4.3760 4.2710 0.5960 C.3 1 UNK 0.0741 4 C2 3.8900 4.3280 -0.8740 C.3 1 UNK 0.0741 5 O1 3.7880 2.9370 -1.2380 O.3 1 UNK -0.3493 6 C3 4.8490 1.2160 0.0940 C.3 1 UNK -0.0136 7 H 2.7576 1.6277 -0.0250 H 1 UNK 0.0906 8 H1 4.0878 5.1484 1.1364 H 1 UNK 0.0584 9 H2 5.4399 4.2246 0.7004 H 1 UNK 0.0584 10 H3 2.9398 4.8147 -0.9459 H 1 UNK 0.0584 11 H4 4.5449 4.8832 -1.5126 H 1 UNK 0.0584 12 H5 5.7658 1.7677 0.0965 H 1 UNK 0.0278 13 H6 4.8405 0.5422 -0.7372 H 1 UNK 0.0278 14 H7 4.7646 0.6603 1.0045 H 1 UNK 0.0278 @BOND 1 5 4 1 2 5 1 1 3 4 3 1 4 1 6 1 5 1 2 1 6 3 2 1 7 1 7 1 8 3 8 1 9 3 9 1 10 4 10 1 11 4 11 1 12 6 12 1 13 6 13 1 14 6 14 1 @MOLECULE FDBF06722 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6710 2.1850 -0.0230 C.3 1 UNK 0.1483 2 O 3.6850 3.0970 1.0880 O.3 1 UNK -0.3518 3 C1 4.3760 4.2710 0.5960 C.3 1 UNK 0.0738 4 C2 3.8900 4.3280 -0.8740 C.3 1 UNK 0.0738 5 O1 3.7880 2.9370 -1.2380 O.3 1 UNK -0.3518 6 H 2.7525 1.6362 -0.0265 H 1 UNK 0.0871 7 H1 4.4869 1.4978 0.0598 H 1 UNK 0.0871 8 H2 5.4378 4.1506 0.6515 H 1 UNK 0.0584 9 H3 4.1738 5.1605 1.1553 H 1 UNK 0.0584 10 H4 4.5989 4.8363 -1.4936 H 1 UNK 0.0584 11 H5 2.9708 4.8627 -0.9930 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 1 6 1 7 1 7 1 8 3 8 1 9 3 9 1 10 4 10 1 11 4 11 1 @MOLECULE FDBF06723 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8700 0.0010 1.0740 C.3 1 UNK 0.0179 2 N 0.3410 -0.6120 -0.1470 N.pl3 1 UNK -0.2612 3 C1 1.1280 -0.5800 -1.3820 C.3 1 UNK 0.0179 4 N1 -0.9170 -1.2270 -0.1330 N.2 1 UNK -0.1864 5 C2 -1.9940 -0.5050 -0.0080 C.2 1 UNK 0.0754 6 S -1.8670 1.2450 0.1460 S.3 1 UNK -0.1296 7 H 1.8349 0.4182 0.8745 H 1 UNK 0.0444 8 H1 0.9541 -0.7426 1.8388 H 1 UNK 0.0444 9 H2 0.2073 0.7751 1.4005 H 1 UNK 0.0444 10 H3 2.0531 -0.0731 -1.2024 H 1 UNK 0.0444 11 H4 0.5794 -0.0627 -2.1412 H 1 UNK 0.0444 12 H5 1.3264 -1.5808 -1.7045 H 1 UNK 0.0444 13 H6 -2.9212 -0.9581 0.0008 H 1 UNK 0.0917 14 H7 -0.5573 1.6095 0.1082 H 1 UNK 0.1080 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 5 6 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 5 13 1 13 6 14 1 @MOLECULE FDBF06724 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7860 -2.2520 1.6250 C.ar 1 UNK 0.2512 2 N 2.0350 -1.3120 2.1920 N.ar 1 UNK -0.3135 3 C1 2.5760 -0.2030 2.6540 C.ar 1 UNK 0.0959 4 N1 3.8700 0.0290 2.5660 N.ar 1 UNK -0.2454 5 C2 4.6860 -0.8600 2.0070 C.ar 1 UNK 0.0344 6 C3 4.1560 -2.0460 1.5120 C.ar 1 UNK 0.0209 7 O 2.2220 -3.3930 1.1570 O.2 1 UNK -0.2678 8 H 1.0627 -1.4466 2.2674 H 1 UNK 0.1698 9 H1 1.9689 0.5040 3.0974 H 1 UNK 0.1027 10 H2 5.6986 -0.6720 1.9416 H 1 UNK 0.0832 11 H3 4.7637 -2.7548 1.0722 H 1 UNK 0.0687 @BOND 1 7 1 2 2 6 1 ar 3 6 5 ar 4 1 2 ar 5 5 4 ar 6 2 3 ar 7 4 3 ar 8 2 8 1 9 3 9 1 10 5 10 1 11 6 11 1 @MOLECULE FDBF06725 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8901 -0.1470 -0.0289 C.3 1 UNK 0.0048 2 N 2.3261 0.1056 -0.1687 N.3 1 UNK -0.2353 3 C1 2.9849 -1.0149 -0.8442 C.3 1 UNK 0.0048 4 N1 2.5526 1.3015 -0.8606 N.am 1 UNK -0.2783 5 C2 3.2439 2.3184 -0.2546 C.2 1 UNK 0.0489 6 S 3.5321 3.7558 -1.0449 S.2 1 UNK -0.0429 7 H 0.7136 -1.0568 0.5554 H 1 UNK 0.0407 8 H1 0.3943 -0.2552 -1.0006 H 1 UNK 0.0407 9 H2 0.4089 0.6764 0.5112 H 1 UNK 0.0407 10 H3 2.8499 -1.9413 -0.2751 H 1 UNK 0.0407 11 H4 4.0644 -0.8379 -0.9123 H 1 UNK 0.0407 12 H5 2.5985 -1.1694 -1.8582 H 1 UNK 0.0407 13 H6 2.2121 1.4352 -1.8102 H 1 UNK 0.1664 14 H7 3.5750 2.0887 0.7714 H 1 UNK 0.0874 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 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 5 14 1 @MOLECULE FDBF06726 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4670 0.6010 2.3270 C.ar 1 UNK 0.1342 2 C1 6.6980 0.8480 3.6880 C.ar 1 UNK 0.0931 3 C2 7.1670 2.1000 4.0930 C.ar 1 UNK -0.0408 4 C3 7.3880 3.0860 3.1560 C.ar 1 UNK -0.0603 5 C4 7.1530 2.8410 1.8130 C.ar 1 UNK -0.0582 6 C5 6.6950 1.6050 1.3990 C.ar 1 UNK -0.0189 7 C6 6.4650 -0.1820 4.6550 C.1 1 UNK 0.1028 8 N 6.2810 -0.9990 5.4230 N.1 1 UNK -0.1907 9 O 6.0170 -0.6130 1.9210 O.3 1 UNK -0.5055 10 H 7.3476 2.2861 5.0919 H 1 UNK 0.0631 11 H1 7.7305 4.0120 3.4565 H 1 UNK 0.0618 12 H2 7.3209 3.5854 1.1182 H 1 UNK 0.0619 13 H3 6.5223 1.4290 0.3969 H 1 UNK 0.0654 14 H4 5.8635 -0.7754 1.0110 H 1 UNK 0.2922 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 9 1 1 5 1 2 ar 6 4 3 ar 7 2 3 ar 8 2 7 1 9 7 8 3 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 9 14 1 @MOLECULE FDBF06727 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0260 -3.0480 0.4240 C.ar 1 UNK -0.0193 2 C1 0.8870 -3.5680 1.3460 C.ar 1 UNK 0.1304 3 C2 0.4270 -4.2530 2.4590 C.ar 1 UNK -0.0193 4 C3 -0.9310 -4.4310 2.6500 C.ar 1 UNK -0.0583 5 C4 -1.8370 -3.9220 1.7360 C.ar 1 UNK -0.0615 6 C5 -1.3920 -3.2330 0.6260 C.ar 1 UNK -0.0583 7 C6 2.7860 -2.2520 1.6250 C.ar 1 UNK 0.2233 8 N 2.0350 -1.3120 2.1920 N.ar 1 UNK -0.2011 9 C7 2.5760 -0.2030 2.6540 C.ar 1 UNK 0.1197 10 N1 3.8700 0.0290 2.5660 N.ar 1 UNK -0.2435 11 C8 4.6860 -0.8600 2.0070 C.ar 1 UNK 0.0344 12 C9 4.1560 -2.0460 1.5120 C.ar 1 UNK 0.0185 13 O 2.2220 -3.3930 1.1570 O.3 1 UNK -0.4379 14 H 0.3103 -2.5295 -0.4025 H 1 UNK 0.0654 15 H1 1.0982 -4.6306 3.1459 H 1 UNK 0.0654 16 H2 -1.2703 -4.9456 3.4777 H 1 UNK 0.0619 17 H3 -2.8491 -4.0581 1.8850 H 1 UNK 0.0618 18 H4 -2.0705 -2.8552 -0.0537 H 1 UNK 0.0619 19 H5 1.9689 0.5040 3.0974 H 1 UNK 0.1048 20 H6 5.6986 -0.6720 1.9416 H 1 UNK 0.0832 21 H7 4.7637 -2.7548 1.0722 H 1 UNK 0.0686 @BOND 1 1 6 ar 2 1 2 ar 3 6 5 ar 4 13 2 1 5 13 7 1 6 2 3 ar 7 12 7 ar 8 12 11 ar 9 7 8 ar 10 5 4 ar 11 11 10 ar 12 8 9 ar 13 3 4 ar 14 10 9 ar 15 1 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 12 21 1 @MOLECULE FDBF06728 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.0170 -0.6130 1.9210 O.2 1 UNK -0.2731 2 C 2.7860 -2.2520 1.6250 C.2 1 UNK 0.2266 3 N 2.0350 -1.3120 2.1920 N.am 1 UNK -0.2779 4 C1 2.5760 -0.2030 2.6540 C.2 1 UNK 0.0799 5 N1 3.8700 0.0290 2.5660 N.am 1 UNK -0.1729 6 C2 4.6860 -0.8600 2.0070 C.2 1 UNK 0.2461 7 C3 4.1560 -2.0460 1.5120 C.3 1 UNK 0.1027 8 O1 2.2220 -3.3930 1.1570 O.2 1 UNK -0.2749 9 H 1.0627 -1.4466 2.2674 H 1 UNK 0.1555 10 H1 1.9689 0.5040 3.0974 H 1 UNK 0.0973 11 H2 4.3986 -2.0915 0.4709 H 1 UNK 0.0454 12 H3 4.5896 -2.8066 2.1271 H 1 UNK 0.0454 @BOND 1 8 2 2 2 7 2 1 3 7 6 1 4 2 3 am 5 1 6 2 6 6 5 1 7 3 4 1 8 5 4 2 9 3 9 1 10 4 10 1 11 7 11 1 12 7 12 1 @MOLECULE FDBF06729 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.0170 -0.6130 1.9210 O.2 1 UNK -0.2731 2 C -0.0260 -3.0480 0.4240 C.ar 1 UNK -0.0193 3 C1 0.8870 -3.5680 1.3460 C.ar 1 UNK 0.1300 4 C2 0.4270 -4.2530 2.4590 C.ar 1 UNK -0.0193 5 C3 -0.9310 -4.4310 2.6500 C.ar 1 UNK -0.0583 6 C4 -1.8370 -3.9220 1.7360 C.ar 1 UNK -0.0615 7 C5 -1.3920 -3.2330 0.6260 C.ar 1 UNK -0.0583 8 C6 2.7860 -2.2520 1.6250 C.2 1 UNK 0.2061 9 N 2.0350 -1.3120 2.1920 N.2 1 UNK -0.2071 10 C7 2.5760 -0.2030 2.6540 C.2 1 UNK 0.1123 11 N1 3.8700 0.0290 2.5660 N.am 1 UNK -0.1685 12 C8 4.6860 -0.8600 2.0070 C.2 1 UNK 0.2464 13 C9 4.1560 -2.0460 1.5120 C.3 1 UNK 0.1024 14 O1 2.2220 -3.3930 1.1570 O.3 1 UNK -0.4413 15 H 0.3103 -2.5295 -0.4025 H 1 UNK 0.0654 16 H1 1.0982 -4.6306 3.1459 H 1 UNK 0.0654 17 H2 -1.2703 -4.9456 3.4777 H 1 UNK 0.0619 18 H3 -2.8491 -4.0581 1.8850 H 1 UNK 0.0618 19 H4 -2.0705 -2.8552 -0.0537 H 1 UNK 0.0619 20 H5 1.9689 0.5040 3.0974 H 1 UNK 0.1020 21 H6 4.3986 -2.0915 0.4709 H 1 UNK 0.0455 22 H7 4.5896 -2.8066 2.1271 H 1 UNK 0.0455 @BOND 1 2 7 ar 2 2 3 ar 3 7 6 ar 4 14 3 1 5 14 8 1 6 3 4 ar 7 13 8 1 8 13 12 1 9 8 9 2 10 6 5 ar 11 1 12 2 12 12 11 1 13 9 10 1 14 4 5 ar 15 11 10 2 16 2 15 1 17 4 16 1 18 5 17 1 19 6 18 1 20 7 19 1 21 10 20 1 22 13 21 1 23 13 22 1 @MOLECULE FDBF06730 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2740 1.1590 0.1000 C.3 1 UNK 0.0779 2 O -0.1930 -0.2860 0.2200 O.2 1 UNK -0.5025 3 C1 0.3520 -0.9560 -0.8150 C.2 1 UNK 0.0859 4 C2 0.4580 -2.3080 -0.7670 C.2 1 UNK -0.0059 5 C3 1.0500 -3.0370 -1.8930 C.2 1 UNK 0.0193 6 O1 1.4460 -2.4300 -2.8690 O.3 1 UNK -0.8008 7 O2 1.1550 -4.3810 -1.8450 O.2 1 UNK -0.5153 8 C4 1.7520 -5.0360 -2.9950 C.3 1 UNK 0.0765 9 H -0.7229 1.5655 0.9821 H 1 UNK 0.0660 10 H1 -0.8686 1.4133 -0.7525 H 1 UNK 0.0660 11 H2 0.7098 1.5628 -0.0181 H 1 UNK 0.0660 12 H3 0.6885 -0.4409 -1.6436 H 1 UNK 0.1023 13 H4 0.1220 -2.8230 0.0618 H 1 UNK 0.0668 14 H5 1.7758 -6.0931 -2.8309 H 1 UNK 0.0659 15 H6 2.7493 -4.6741 -3.1337 H 1 UNK 0.0659 16 H7 1.1709 -4.8236 -3.8680 H 1 UNK 0.0659 @BOND 1 1 2 1 2 2 3 2 3 3 4 0 4 4 5 2 5 5 6 0 6 5 7 1 7 7 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 3 12 1 12 4 13 1 13 8 14 1 14 8 15 1 15 8 16 1 @MOLECULE FDBF06731 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7860 -2.2520 1.6250 C.ar 1 UNK 0.0307 2 N 2.0350 -1.3120 2.1920 N.ar 1 UNK -0.2437 3 C1 2.5760 -0.2030 2.6540 C.ar 1 UNK 0.1159 4 N1 3.8700 0.0290 2.5660 N.ar 1 UNK -0.2437 5 C2 4.6860 -0.8600 2.0070 C.ar 1 UNK 0.0307 6 C3 4.1560 -2.0460 1.5120 C.ar 1 UNK -0.0254 7 H 2.3573 -3.1225 1.2737 H 1 UNK 0.0830 8 H1 1.9689 0.5040 3.0974 H 1 UNK 0.1047 9 H2 5.6986 -0.6720 1.9416 H 1 UNK 0.0830 10 H3 4.7637 -2.7548 1.0722 H 1 UNK 0.0648 @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 5 9 1 10 6 10 1 @MOLECULE FDBF06732 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.4670 0.6010 2.3270 C.ar 1 UNK -0.0444 2 C1 6.6980 0.8480 3.6880 C.ar 1 UNK 0.0518 3 C2 7.1670 2.1000 4.0930 C.ar 1 UNK -0.0444 4 C3 7.3880 3.0860 3.1560 C.ar 1 UNK -0.0605 5 C4 7.1530 2.8410 1.8130 C.ar 1 UNK -0.0617 6 C5 6.6950 1.6050 1.3990 C.ar 1 UNK -0.0605 7 C6 6.4650 -0.1820 4.6550 C.1 1 UNK 0.0992 8 N 6.2810 -0.9990 5.4230 N.1 1 UNK -0.1909 9 H 6.1289 -0.3238 2.0179 H 1 UNK 0.0630 10 H1 7.3476 2.2861 5.0919 H 1 UNK 0.0630 11 H2 7.7305 4.0120 3.4565 H 1 UNK 0.0618 12 H3 7.3209 3.5854 1.1182 H 1 UNK 0.0618 13 H4 6.5223 1.4290 0.3969 H 1 UNK 0.0618 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 3 9 1 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 @MOLECULE FDBF06733 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5490 0.2670 2.9810 C.3 1 UNK 0.1173 2 C1 1.3890 -1.1940 2.5560 C.3 1 UNK -0.0362 3 C2 2.3950 0.9950 1.9680 C.2 1 UNK 0.3271 4 O 1.9150 1.3340 0.9130 O.2 1 UNK -0.2488 5 O1 3.6810 1.2660 2.2390 O.3 1 UNK -0.4666 6 C3 4.4360 1.9700 1.2170 C.3 1 UNK 0.0817 7 N 0.2300 0.9000 3.0620 N.am 1 UNK -0.3052 8 C4 -0.2480 1.3110 4.2520 C.2 1 UNK 0.2006 9 O2 0.4130 1.1580 5.2570 O.2 1 UNK -0.2795 10 H 2.0239 0.3098 3.9389 H 1 UNK 0.0611 11 H1 0.9141 -1.2368 1.5981 H 1 UNK 0.0253 12 H2 0.7886 -1.7110 3.2752 H 1 UNK 0.0253 13 H3 2.3524 -1.6560 2.4975 H 1 UNK 0.0253 14 H4 5.4393 2.1225 1.5562 H 1 UNK 0.0661 15 H5 3.9772 2.9170 1.0234 H 1 UNK 0.0661 16 H6 4.4477 1.3891 0.3185 H 1 UNK 0.0661 17 H7 -0.3069 1.0249 2.2463 H 1 UNK 0.1492 18 H8 -1.1772 1.7564 4.3086 H 1 UNK 0.1251 @BOND 1 4 3 2 2 6 5 1 3 3 5 1 4 3 1 1 5 2 1 1 6 1 7 1 7 7 8 am 8 8 9 2 9 1 10 1 10 2 11 1 11 2 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 @MOLECULE FDBF06734 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5490 0.2670 2.9810 C.3 1 UNK 0.1175 2 C1 1.3890 -1.1940 2.5560 C.3 1 UNK -0.0362 3 C2 2.3950 0.9950 1.9680 C.2 1 UNK 0.3271 4 O 1.9150 1.3340 0.9130 O.2 1 UNK -0.2488 5 O1 3.6810 1.2660 2.2390 O.3 1 UNK -0.4666 6 C3 4.4360 1.9700 1.2170 C.3 1 UNK 0.0817 7 C4 -1.6050 1.9620 4.3350 C.3 1 UNK 0.0122 8 N 0.2300 0.9000 3.0620 N.am 1 UNK -0.3028 9 C5 -0.2480 1.3110 4.2520 C.2 1 UNK 0.2105 10 O2 0.4130 1.1580 5.2570 O.2 1 UNK -0.2761 11 H 2.0239 0.3098 3.9389 H 1 UNK 0.0611 12 H1 0.9141 -1.2368 1.5981 H 1 UNK 0.0253 13 H2 0.7886 -1.7110 3.2752 H 1 UNK 0.0253 14 H3 2.3524 -1.6560 2.4975 H 1 UNK 0.0253 15 H4 5.4393 2.1225 1.5562 H 1 UNK 0.0661 16 H5 3.9772 2.9170 1.0234 H 1 UNK 0.0661 17 H6 4.4477 1.3891 0.3185 H 1 UNK 0.0661 18 H7 -2.0371 2.0117 3.3574 H 1 UNK 0.0322 19 H8 -1.5026 2.9510 4.7304 H 1 UNK 0.0322 20 H9 -2.2386 1.3854 4.9761 H 1 UNK 0.0322 21 H10 -0.3069 1.0249 2.2463 H 1 UNK 0.1495 @BOND 1 4 3 2 2 6 5 1 3 3 5 1 4 3 1 1 5 2 1 1 6 1 8 1 7 8 9 am 8 9 7 1 9 9 10 2 10 1 11 1 11 2 12 1 12 2 13 1 13 2 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 @MOLECULE FDBF06735 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0700 0.8070 0.1700 C.3 1 UNK -0.0379 2 C1 -1.1150 -0.6470 0.5640 C.ar 1 UNK -0.0290 3 C2 -1.0730 -1.0050 1.9050 C.ar 1 UNK 0.0390 4 C3 -1.1210 -2.3460 2.2640 C.ar 1 UNK -0.0290 5 C4 -1.2000 -3.3190 1.2870 C.ar 1 UNK -0.0571 6 C5 -1.2360 -2.9590 -0.0480 C.ar 1 UNK -0.0611 7 C6 -1.1940 -1.6250 -0.4080 C.ar 1 UNK -0.0571 8 C7 -1.0810 -2.7390 3.7190 C.3 1 UNK -0.0379 9 N -0.9930 -0.0170 2.8920 N.am 1 UNK -0.2876 10 C8 -2.1030 0.3670 3.5530 C.2 1 UNK 0.2041 11 O -2.0330 1.2240 4.4090 O.2 1 UNK -0.2792 12 H -1.1120 0.8891 -0.8960 H 1 UNK 0.0278 13 H1 -0.1610 1.2450 0.5259 H 1 UNK 0.0278 14 H2 -1.9051 1.3192 0.6004 H 1 UNK 0.0278 15 H3 -1.2322 -4.3155 1.5533 H 1 UNK 0.0621 16 H4 -1.2943 -3.6876 -0.7766 H 1 UNK 0.0618 17 H5 -1.2217 -1.3594 -1.4049 H 1 UNK 0.0621 18 H6 -1.1273 -3.8048 3.8020 H 1 UNK 0.0278 19 H7 -1.9157 -2.3050 4.2287 H 1 UNK 0.0278 20 H8 -0.1717 -2.3861 4.1589 H 1 UNK 0.0278 21 H9 -0.1257 0.3979 3.1039 H 1 UNK 0.1546 22 H10 -3.0122 -0.0678 3.3311 H 1 UNK 0.1255 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 1 2 1 5 2 3 ar 6 5 4 ar 7 3 4 ar 8 3 9 1 9 4 8 1 10 9 10 am 11 10 11 2 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 8 18 1 19 8 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF06736 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2980 0.5990 3.2080 C.3 1 UNK 0.1173 2 C1 0.9000 1.2020 1.9370 C.3 1 UNK -0.0362 3 C2 1.2320 -0.4460 3.7600 C.2 1 UNK 0.3271 4 O 1.1140 -1.6000 3.4230 O.2 1 UNK -0.2488 5 O1 2.1960 -0.0950 4.6260 O.3 1 UNK -0.4666 6 C3 3.0600 -1.1540 5.1170 C.3 1 UNK 0.0817 7 N -0.9930 -0.0170 2.8920 N.am 1 UNK -0.3052 8 C4 -2.1030 0.3670 3.5530 C.2 1 UNK 0.2006 9 O2 -2.0330 1.2240 4.4090 O.2 1 UNK -0.2795 10 H 0.1564 1.3702 3.9361 H 1 UNK 0.0611 11 H1 1.0416 0.4309 1.2088 H 1 UNK 0.0253 12 H2 1.8429 1.6522 2.1678 H 1 UNK 0.0253 13 H3 0.2365 1.9446 1.5456 H 1 UNK 0.0253 14 H4 3.7791 -0.7425 5.7941 H 1 UNK 0.0661 15 H5 3.5668 -1.6116 4.2932 H 1 UNK 0.0661 16 H6 2.4707 -1.8882 5.6255 H 1 UNK 0.0661 17 H7 -1.0498 -0.7116 2.1967 H 1 UNK 0.1492 18 H8 -3.0122 -0.0678 3.3311 H 1 UNK 0.1251 @BOND 1 2 1 1 2 7 1 1 3 7 8 am 4 1 3 1 5 4 3 2 6 8 9 2 7 3 5 1 8 5 6 1 9 1 10 1 10 2 11 1 11 2 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 @MOLECULE FDBF06737 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4310 -0.2670 3.2280 C.3 1 UNK 0.0119 2 N -0.9930 -0.0170 2.8920 N.am 1 UNK -0.3295 3 C1 -2.1030 0.3670 3.5530 C.2 1 UNK 0.2074 4 O -2.0330 1.2240 4.4090 O.2 1 UNK -0.2763 5 H -3.2991 -0.9948 2.4548 H 1 UNK 0.0322 6 H1 -4.1142 0.4865 2.8957 H 1 UNK 0.0322 7 H2 -3.8226 -0.7429 4.1027 H 1 UNK 0.0322 8 H3 -1.0495 -0.7124 2.1974 H 1 UNK 0.1449 9 H4 -0.1257 0.3979 3.1038 H 1 UNK 0.1449 @BOND 1 2 3 am 2 1 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 @MOLECULE FDBF06738 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4310 -0.2670 3.2280 C.3 1 UNK 0.0125 2 C1 -1.0700 0.8070 0.1700 C.3 1 UNK -0.0379 3 C2 -1.1150 -0.6470 0.5640 C.ar 1 UNK -0.0290 4 C3 -1.0730 -1.0050 1.9050 C.ar 1 UNK 0.0392 5 C4 -1.1210 -2.3460 2.2640 C.ar 1 UNK -0.0290 6 C5 -1.2000 -3.3190 1.2870 C.ar 1 UNK -0.0571 7 C6 -1.2360 -2.9590 -0.0480 C.ar 1 UNK -0.0611 8 C7 -1.1940 -1.6250 -0.4080 C.ar 1 UNK -0.0571 9 C8 -1.0810 -2.7390 3.7190 C.3 1 UNK -0.0379 10 N -0.9930 -0.0170 2.8920 N.am 1 UNK -0.2853 11 C9 -2.1030 0.3670 3.5530 C.2 1 UNK 0.2141 12 O -2.0330 1.2240 4.4090 O.2 1 UNK -0.2758 13 H -3.2991 -0.9948 2.4548 H 1 UNK 0.0323 14 H1 -4.1142 0.4865 2.8957 H 1 UNK 0.0323 15 H2 -3.8226 -0.7429 4.1027 H 1 UNK 0.0323 16 H3 -1.1120 0.8891 -0.8960 H 1 UNK 0.0278 17 H4 -0.1610 1.2450 0.5259 H 1 UNK 0.0278 18 H5 -1.9051 1.3192 0.6004 H 1 UNK 0.0278 19 H6 -1.2322 -4.3155 1.5533 H 1 UNK 0.0621 20 H7 -1.2943 -3.6876 -0.7766 H 1 UNK 0.0618 21 H8 -1.2217 -1.3594 -1.4049 H 1 UNK 0.0621 22 H9 -1.1273 -3.8048 3.8020 H 1 UNK 0.0278 23 H10 -1.9157 -2.3050 4.2287 H 1 UNK 0.0278 24 H11 -0.1717 -2.3861 4.1589 H 1 UNK 0.0278 25 H12 -0.1257 0.3979 3.1039 H 1 UNK 0.1548 @BOND 1 8 7 ar 2 8 3 ar 3 7 6 ar 4 2 3 1 5 3 4 ar 6 6 5 ar 7 4 5 ar 8 4 10 1 9 5 9 1 10 10 11 am 11 1 11 1 12 11 12 2 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 7 20 1 21 8 21 1 22 9 22 1 23 9 23 1 24 9 24 1 25 10 25 1 @MOLECULE FDBF06739 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2980 0.5990 3.2080 C.3 1 UNK 0.1175 2 C1 0.9000 1.2020 1.9370 C.3 1 UNK -0.0362 3 C2 1.2320 -0.4460 3.7600 C.2 1 UNK 0.3271 4 O 1.1140 -1.6000 3.4230 O.2 1 UNK -0.2488 5 O1 2.1960 -0.0950 4.6260 O.3 1 UNK -0.4666 6 C3 3.0600 -1.1540 5.1170 C.3 1 UNK 0.0817 7 C4 -3.4310 -0.2670 3.2280 C.3 1 UNK 0.0122 8 N -0.9930 -0.0170 2.8920 N.am 1 UNK -0.3028 9 C5 -2.1030 0.3670 3.5530 C.2 1 UNK 0.2105 10 O2 -2.0330 1.2240 4.4090 O.2 1 UNK -0.2761 11 H 0.1564 1.3702 3.9361 H 1 UNK 0.0611 12 H1 1.0416 0.4309 1.2088 H 1 UNK 0.0253 13 H2 1.8429 1.6522 2.1678 H 1 UNK 0.0253 14 H3 0.2365 1.9446 1.5456 H 1 UNK 0.0253 15 H4 3.7791 -0.7425 5.7941 H 1 UNK 0.0661 16 H5 3.5668 -1.6116 4.2932 H 1 UNK 0.0661 17 H6 2.4707 -1.8882 5.6255 H 1 UNK 0.0661 18 H7 -3.2991 -0.9948 2.4548 H 1 UNK 0.0322 19 H8 -4.1142 0.4865 2.8957 H 1 UNK 0.0322 20 H9 -3.8226 -0.7429 4.1027 H 1 UNK 0.0322 21 H10 -1.0498 -0.7116 2.1967 H 1 UNK 0.1495 @BOND 1 2 1 1 2 8 1 1 3 8 9 am 4 1 3 1 5 7 9 1 6 4 3 2 7 9 10 2 8 3 5 1 9 5 6 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 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 @MOLECULE FDBF06740 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.5020 0.3350 4.1010 C.ar 1 UNK -0.0386 2 C1 -5.1930 1.4530 3.6740 C.ar 1 UNK -0.0581 3 C2 -6.1790 2.0020 4.4730 C.ar 1 UNK -0.0615 4 C3 -6.4670 1.4390 5.7010 C.ar 1 UNK -0.0617 5 C4 -5.7720 0.3240 6.1300 C.ar 1 UNK -0.0615 6 C5 -4.7890 -0.2280 5.3300 C.ar 1 UNK -0.0581 7 C6 -3.4310 -0.2670 3.2280 C.3 1 UNK 0.0489 8 N -0.9930 -0.0170 2.8920 N.am 1 UNK -0.3291 9 C7 -2.1030 0.3670 3.5530 C.2 1 UNK 0.2148 10 O -2.0330 1.2240 4.4090 O.2 1 UNK -0.2757 11 H -4.9733 1.8778 2.7595 H 1 UNK 0.0620 12 H1 -6.7000 2.8328 4.1517 H 1 UNK 0.0618 13 H2 -7.2011 1.8509 6.2981 H 1 UNK 0.0618 14 H3 -5.9869 -0.0965 7.0476 H 1 UNK 0.0618 15 H4 -4.2697 -1.0602 5.6504 H 1 UNK 0.0620 16 H5 -3.3763 -1.3207 3.4059 H 1 UNK 0.0407 17 H6 -3.6682 -0.0908 2.1996 H 1 UNK 0.0407 18 H7 -1.0495 -0.7124 2.1974 H 1 UNK 0.1449 19 H8 -0.1257 0.3979 3.1038 H 1 UNK 0.1449 @BOND 1 8 9 am 2 7 9 1 3 7 1 1 4 9 10 2 5 2 1 ar 6 2 3 ar 7 1 6 ar 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 8 19 1 @MOLECULE FDBF06741 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0700 0.8070 0.1700 C.3 1 UNK -0.0397 2 C1 -1.1150 -0.6470 0.5640 C.ar 1 UNK -0.0502 3 C2 -1.0730 -1.0050 1.9050 C.ar 1 UNK -0.0559 4 C3 -1.1210 -2.3460 2.2640 C.ar 1 UNK -0.0502 5 C4 -1.2000 -3.3190 1.2870 C.ar 1 UNK -0.0588 6 C5 -1.2360 -2.9590 -0.0480 C.ar 1 UNK -0.0613 7 C6 -1.1940 -1.6250 -0.4080 C.ar 1 UNK -0.0588 8 C7 -1.0810 -2.7390 3.7190 C.3 1 UNK -0.0397 9 H -1.0101 1.4132 1.0497 H 1 UNK 0.0278 10 H1 -1.9562 1.0563 -0.3753 H 1 UNK 0.0278 11 H2 -0.2118 0.9837 -0.4441 H 1 UNK 0.0278 12 H3 -1.0063 -0.2766 2.6330 H 1 UNK 0.0623 13 H4 -1.2322 -4.3155 1.5533 H 1 UNK 0.0620 14 H5 -1.2943 -3.6876 -0.7766 H 1 UNK 0.0618 15 H6 -1.2217 -1.3594 -1.4049 H 1 UNK 0.0620 16 H7 -1.0204 -1.8590 4.3246 H 1 UNK 0.0278 17 H8 -0.2249 -3.3552 3.8986 H 1 UNK 0.0278 18 H9 -1.9693 -3.2817 3.9664 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 1 9 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 8 17 1 18 8 18 1 @MOLECULE FDBF06742 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.9930 -0.0170 2.8920 N.am 1 UNK -0.3319 2 C -2.1030 0.3670 3.5530 C.2 1 UNK 0.1974 3 O -2.0330 1.2240 4.4090 O.2 1 UNK -0.2797 4 H -1.0495 -0.7124 2.1974 H 1 UNK 0.1447 5 H1 -0.1257 0.3979 3.1038 H 1 UNK 0.1447 6 H2 -3.0122 -0.0678 3.3311 H 1 UNK 0.1249 @BOND 1 1 2 am 2 2 3 2 3 1 4 1 4 1 5 1 5 2 6 1 @MOLECULE FDBF06743 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2980 0.5990 3.2080 C.3 1 UNK 0.0421 2 C1 0.9000 1.2020 1.9370 C.3 1 UNK -0.0552 3 C2 1.2320 -0.4460 3.7600 C.2 1 UNK 0.3065 4 O 1.1140 -1.6000 3.4230 O.2 1 UNK -0.2509 5 O1 2.1960 -0.0950 4.6260 O.3 1 UNK -0.4679 6 C3 3.0600 -1.1540 5.1170 C.3 1 UNK 0.0817 7 H -0.6446 0.1484 2.9770 H 1 UNK 0.0375 8 H1 0.1562 1.3704 3.9358 H 1 UNK 0.0375 9 H2 1.0419 0.4308 1.2090 H 1 UNK 0.0235 10 H3 1.8427 1.6525 2.1678 H 1 UNK 0.0235 11 H4 0.2363 1.9444 1.5454 H 1 UNK 0.0235 12 H5 3.7791 -0.7425 5.7941 H 1 UNK 0.0661 13 H6 3.5668 -1.6116 4.2932 H 1 UNK 0.0661 14 H7 2.4707 -1.8882 5.6255 H 1 UNK 0.0661 @BOND 1 1 2 1 2 1 3 1 3 3 4 2 4 3 5 1 5 5 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 FDBF06744 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3790 0.0100 C.ar 1 UNK -0.0616 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0598 3 C2 1.2040 -0.6810 -0.0130 C.ar 1 UNK -0.0362 4 C3 2.4040 0.0340 -0.0210 C.ar 1 UNK 0.0671 5 C4 2.3770 1.4310 -0.0130 C.ar 1 UNK -0.0362 6 C5 1.1680 2.0940 0.0020 C.ar 1 UNK -0.0598 7 N 3.6000 -0.6310 -0.0360 N.2 1 UNK -0.2204 8 C6 3.7910 -1.6540 0.7580 C.2 1 UNK 0.1733 9 O 2.8050 -2.0540 1.5940 O.2 1 UNK -0.4976 10 H -0.9191 1.8801 0.0220 H 1 UNK 0.0618 11 H1 -0.8853 -0.5309 0.0073 H 1 UNK 0.0618 12 H2 1.2166 -1.7129 -0.0183 H 1 UNK 0.0639 13 H3 3.2599 1.9654 -0.0183 H 1 UNK 0.0639 14 H4 1.1467 3.1258 0.0073 H 1 UNK 0.0618 15 H5 4.6931 -2.1552 0.7464 H 1 UNK 0.1248 16 H6 1.9861 -1.5988 1.6043 H 1 UNK 0.2931 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 8 2 9 8 9 1 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 @MOLECULE FDBF06745 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0810 -2.3710 0.7420 C.ar 1 UNK -0.0486 2 C1 6.1010 -1.9610 -0.1200 C.ar 1 UNK 0.0134 3 C2 7.3070 -2.6330 -0.1260 C.ar 1 UNK -0.0486 4 C3 7.5020 -3.7170 0.7110 C.ar 1 UNK -0.0608 5 C4 6.4940 -4.1320 1.5630 C.ar 1 UNK -0.0617 6 C5 5.2860 -3.4660 1.5840 C.ar 1 UNK -0.0608 7 I 5.8070 -0.3200 -1.3890 I 1 UNK -0.0438 8 H 4.1805 -1.8672 0.7565 H 1 UNK 0.0628 9 H1 8.0645 -2.3260 -0.7561 H 1 UNK 0.0628 10 H2 8.4038 -4.2186 0.6998 H 1 UNK 0.0618 11 H3 6.6461 -4.9418 2.1844 H 1 UNK 0.0618 12 H4 4.5354 -3.7764 2.2206 H 1 UNK 0.0618 @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 1 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF06746 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5090 -0.1923 0.1716 C.ar 1 UNK -0.0616 2 C1 -1.0475 1.0544 -0.2449 C.ar 1 UNK -0.0600 3 C2 0.3155 1.2585 -0.4847 C.ar 1 UNK -0.0405 4 C3 1.2255 0.2130 -0.3082 C.ar 1 UNK 0.0332 5 C4 0.7529 -1.0366 0.1104 C.ar 1 UNK -0.0405 6 C5 -0.6085 -1.2389 0.3494 C.ar 1 UNK -0.0600 7 N 2.6070 0.3372 -0.5274 N.am 1 UNK -0.2881 8 C6 3.2985 1.4399 -0.9332 C.2 1 UNK 0.2041 9 O 4.5138 1.4333 -1.0927 O.2 1 UNK -0.2792 10 H -2.5689 -0.3471 0.3571 H 1 UNK 0.0618 11 H1 -1.7501 1.8726 -0.3842 H 1 UNK 0.0618 12 H2 0.6255 2.2462 -0.8073 H 1 UNK 0.0636 13 H3 1.4365 -1.8693 0.2563 H 1 UNK 0.0636 14 H4 -0.9644 -2.2133 0.6743 H 1 UNK 0.0618 15 H5 3.1932 -0.4743 -0.3741 H 1 UNK 0.1545 16 H6 2.6977 2.3415 -1.1101 H 1 UNK 0.1255 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 4 7 1 8 7 8 am 9 8 9 2 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 @MOLECULE FDBF06747 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3510 1.2250 -0.0140 C.2 1 UNK 0.2709 2 N 3.5870 1.8200 -0.0220 N.am 1 UNK -0.0664 3 C1 4.5300 0.8000 -0.0340 C.ar 1 UNK 0.2376 4 C2 3.8040 -0.4020 -0.0410 C.ar 1 UNK 0.1406 5 N1 2.4840 -0.0750 -0.0280 N.2 1 UNK -0.1874 6 C3 4.4900 -1.6190 -0.0580 C.ar 1 UNK -0.0297 7 C4 5.8670 -1.6280 -0.0690 C.ar 1 UNK -0.0593 8 C5 6.5790 -0.4380 -0.0620 C.ar 1 UNK -0.0554 9 C6 5.9150 0.7730 -0.0450 C.ar 1 UNK 0.0119 10 C7 3.8390 3.1440 -0.0130 C.2 1 UNK 0.4875 11 O 3.9490 3.7490 -1.0610 O.2 1 UNK -0.1977 12 N2 3.9700 3.7970 1.1590 N.am 1 UNK -0.2563 13 C8 4.2440 5.2360 1.1690 C.3 1 UNK 0.0145 14 C9 4.3450 5.7250 2.6150 C.3 1 UNK -0.0493 15 H 1.4505 1.7288 0.0009 H 1 UNK 0.1618 16 H1 3.9665 -2.5083 -0.0623 H 1 UNK 0.0641 17 H2 6.3730 -2.5273 -0.0826 H 1 UNK 0.0618 18 H3 7.6108 -0.4574 -0.0695 H 1 UNK 0.0620 19 H4 6.4495 1.6558 -0.0405 H 1 UNK 0.0684 20 H5 3.8815 3.3068 2.0082 H 1 UNK 0.1548 21 H6 3.4505 5.7538 0.6718 H 1 UNK 0.0461 22 H7 5.1668 5.4272 0.6622 H 1 UNK 0.0461 23 H8 3.4221 5.5336 3.1215 H 1 UNK 0.0245 24 H9 4.5449 6.7761 2.6229 H 1 UNK 0.0245 25 H10 5.1386 5.2073 3.1120 H 1 UNK 0.0245 @BOND 1 11 10 2 2 7 8 ar 3 7 6 ar 4 8 9 ar 5 6 4 ar 6 9 3 ar 7 4 3 ar 8 4 5 1 9 3 2 1 10 5 1 2 11 2 1 1 12 2 10 am 13 10 12 am 14 12 13 1 15 13 14 1 16 1 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 14 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBF06748 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0140 1.2110 0.0090 C.2 1 UNK 0.3974 2 O 0.0020 -0.0040 0.0020 O.2 1 UNK -0.2267 3 N 1.1430 1.9000 0.0010 N.am 1 UNK -0.2950 4 O1 -1.1890 1.8680 0.0180 O.3 1 UNK -0.4538 5 C1 -2.3960 1.0610 0.0190 C.3 1 UNK 0.0833 6 H 2.0021 1.4193 -0.0056 H 1 UNK 0.1482 7 H1 1.1297 2.8844 0.0017 H 1 UNK 0.1482 8 H2 -3.2532 1.7014 0.0265 H 1 UNK 0.0661 9 H3 -2.4082 0.4386 0.8893 H 1 UNK 0.0661 10 H4 -2.4161 0.4483 -0.8580 H 1 UNK 0.0661 @BOND 1 1 2 2 2 1 3 am 3 1 4 1 4 4 5 1 5 3 6 1 6 3 7 1 7 5 8 1 8 5 9 1 9 5 10 1 @MOLECULE FDBF06749 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3800 0.0100 C.ar 1 UNK -0.0617 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0610 3 C2 1.2030 -0.6810 -0.0130 C.ar 1 UNK -0.0496 4 C3 2.4050 0.0350 -0.0210 C.ar 1 UNK 0.0365 5 C4 2.3770 1.4350 -0.0130 C.ar 1 UNK -0.0496 6 C5 1.1680 2.0960 0.0020 C.ar 1 UNK -0.0610 7 C6 3.6920 -0.6790 -0.0370 C.2 1 UNK 0.2415 8 N 3.7140 -2.0020 -0.0450 N.am 1 UNK -0.3253 9 O 4.8500 0.0160 -0.0450 O.2 1 UNK -0.2704 10 H -0.9192 1.8809 0.0220 H 1 UNK 0.0618 11 H1 -0.8854 -0.5307 0.0073 H 1 UNK 0.0618 12 H2 1.2153 -1.7129 -0.0183 H 1 UNK 0.0625 13 H3 3.2593 1.9702 -0.0183 H 1 UNK 0.0625 14 H4 1.1458 3.1277 0.0073 H 1 UNK 0.0618 15 H5 2.8697 -2.5084 -0.0392 H 1 UNK 0.1453 16 H6 4.5746 -2.4799 -0.0568 H 1 UNK 0.1453 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 8 am 9 7 9 2 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 8 16 1 @MOLECULE FDBF06750 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.0870 -1.7340 -0.9510 N.am 1 UNK -0.3134 2 C 1.3530 -2.2540 -1.9570 C.3 1 UNK -0.0468 3 C1 0.3810 -1.0730 -1.9530 C.3 1 UNK 0.0189 4 C2 0.6050 -0.2240 -3.2060 C.3 1 UNK -0.0468 5 N1 -0.9960 -1.5730 -1.9420 N.am 1 UNK -0.2973 6 C3 -1.7920 -1.2640 -0.9620 C.2 1 UNK 0.2973 7 O -1.3500 -0.4810 0.0460 O.2 1 UNK -0.2531 8 H -3.4098 -2.3047 -1.6854 H 1 UNK 0.1465 9 H1 -3.6896 -1.4991 -0.2088 H 1 UNK 0.1465 10 H2 2.3585 -1.8883 -1.9650 H 1 UNK 0.0247 11 H3 1.1840 -2.8521 -2.8280 H 1 UNK 0.0247 12 H4 1.1964 -2.8478 -1.0808 H 1 UNK 0.0247 13 H5 0.5501 -0.4753 -1.0818 H 1 UNK 0.0493 14 H6 0.4358 -0.8220 -4.0770 H 1 UNK 0.0247 15 H7 1.6106 0.1414 -3.2141 H 1 UNK 0.0247 16 H8 -0.0748 0.6023 -3.2031 H 1 UNK 0.0247 17 H9 -1.3185 -2.1431 -2.6770 H 1 UNK 0.1505 @BOND 1 4 3 1 2 2 3 1 3 3 5 1 4 5 6 am 5 6 1 am 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 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 @MOLECULE FDBF06751 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3530 -2.2540 -1.9570 C.3 1 UNK -0.0428 2 C1 0.3810 -1.0730 -1.9530 C.3 1 UNK 0.0483 3 C2 0.6050 -0.2240 -3.2060 C.3 1 UNK -0.0428 4 N -0.9960 -1.5730 -1.9420 N.2 1 UNK -0.2548 5 C3 -1.7920 -1.2640 -0.9620 C.2 1 UNK 0.1685 6 O -1.3500 -0.4810 0.0460 O.2 1 UNK -0.4978 7 H 2.3585 -1.8883 -1.9650 H 1 UNK 0.0250 8 H1 1.1840 -2.8521 -2.8280 H 1 UNK 0.0250 9 H2 1.1964 -2.8478 -1.0808 H 1 UNK 0.0250 10 H3 0.5501 -0.4753 -1.0818 H 1 UNK 0.0540 11 H4 0.4358 -0.8220 -4.0770 H 1 UNK 0.0250 12 H5 1.6106 0.1414 -3.2141 H 1 UNK 0.0250 13 H6 -0.0748 0.6023 -3.2031 H 1 UNK 0.0250 14 H7 -2.7617 -1.6169 -0.9540 H 1 UNK 0.1245 15 H8 -0.4695 -0.1606 0.0388 H 1 UNK 0.2931 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 2 5 5 6 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 5 14 1 14 6 15 1 @MOLECULE FDBF06752 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4530 -0.5320 0.0010 C.3 1 UNK 0.0261 2 C1 -1.4700 -2.0390 0.0060 C.2 1 UNK 0.2107 3 N -1.3090 -2.6900 -1.0960 N.am 1 UNK -0.3293 4 O -1.6540 -2.7080 1.1630 O.2 1 UNK -0.2760 5 C2 0.0100 1.4920 0.0870 C.3 1 UNK -0.0622 6 C3 -0.0070 -0.0380 0.0920 C.3 1 UNK -0.0385 7 C4 0.6260 -0.5510 1.3870 C.3 1 UNK -0.0622 8 H -2.0083 -0.1662 0.8393 H 1 UNK 0.0361 9 H1 -1.8963 -0.1732 -0.9043 H 1 UNK 0.0361 10 H2 -1.1747 -2.2024 -1.9407 H 1 UNK 0.1449 11 H3 -1.3204 -3.6744 -1.0924 H 1 UNK 0.1449 12 H4 -0.4327 1.8506 -0.8187 H 1 UNK 0.0232 13 H5 1.0206 1.8377 0.1513 H 1 UNK 0.0232 14 H6 -0.5460 1.8576 0.9249 H 1 UNK 0.0232 15 H7 0.5488 -0.4036 -0.7460 H 1 UNK 0.0300 16 H8 0.0701 -0.1853 2.2250 H 1 UNK 0.0232 17 H9 1.6366 -0.2055 1.4512 H 1 UNK 0.0232 18 H10 0.6139 -1.6209 1.3905 H 1 UNK 0.0232 @BOND 1 3 2 am 2 1 2 1 3 1 6 1 4 2 4 2 5 5 6 1 6 6 7 1 7 1 8 1 8 1 9 1 9 3 10 1 10 3 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 @MOLECULE FDBF06753 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0720 0.0942 0.2107 C.3 1 UNK -0.0469 2 C1 2.5748 -0.1120 0.0474 C.3 1 UNK 0.0172 3 C2 3.0433 -1.3044 0.8777 C.3 1 UNK -0.0469 4 N 2.9096 -0.2966 -1.3573 N.am 1 UNK -0.3155 5 C3 4.1417 0.0271 -1.8648 C.2 1 UNK 0.2001 6 O 5.0652 0.5342 -1.2437 O.2 1 UNK -0.2795 7 H 0.8156 0.2737 1.2601 H 1 UNK 0.0247 8 H1 0.5093 -0.7812 -0.1324 H 1 UNK 0.0247 9 H2 0.7311 0.9560 -0.3732 H 1 UNK 0.0247 10 H3 3.0935 0.7858 0.4045 H 1 UNK 0.0493 11 H4 2.5888 -2.2365 0.5239 H 1 UNK 0.0247 12 H5 2.7762 -1.1735 1.9317 H 1 UNK 0.0247 13 H6 4.1302 -1.4230 0.8176 H 1 UNK 0.0247 14 H7 2.2876 -0.8416 -1.9409 H 1 UNK 0.1487 15 H8 4.2206 -0.2239 -2.9357 H 1 UNK 0.1251 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 am 5 5 6 2 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 5 15 1 @MOLECULE FDBF06754 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4530 -0.5320 0.0010 C.3 1 UNK 0.0263 2 C1 -1.4700 -2.0390 0.0060 C.2 1 UNK 0.2133 3 N -1.3090 -2.6900 -1.0960 N.am 1 UNK -0.3156 4 O -1.6540 -2.7080 1.1630 O.2 1 UNK -0.2758 5 C2 0.0100 1.4920 0.0870 C.3 1 UNK -0.0622 6 C3 -0.0070 -0.0380 0.0920 C.3 1 UNK -0.0385 7 C4 0.6260 -0.5510 1.3870 C.3 1 UNK -0.0622 8 C5 -1.1650 -4.1480 -1.0730 C.3 1 UNK 0.0088 9 C6 0.0970 -4.5480 -1.8380 C.3 1 UNK -0.0495 10 H -2.0083 -0.1662 0.8393 H 1 UNK 0.0361 11 H1 -1.8963 -0.1732 -0.9043 H 1 UNK 0.0361 12 H2 -1.2829 -2.2067 -1.9533 H 1 UNK 0.1487 13 H3 -0.4327 1.8506 -0.8187 H 1 UNK 0.0232 14 H4 1.0206 1.8377 0.1513 H 1 UNK 0.0232 15 H5 -0.5460 1.8576 0.9249 H 1 UNK 0.0232 16 H6 0.5488 -0.4036 -0.7460 H 1 UNK 0.0300 17 H7 0.0701 -0.1853 2.2250 H 1 UNK 0.0232 18 H8 1.6366 -0.2055 1.4512 H 1 UNK 0.0232 19 H9 0.6139 -1.6209 1.3905 H 1 UNK 0.0232 20 H10 -1.0889 -4.4829 -0.0596 H 1 UNK 0.0459 21 H11 -2.0192 -4.5979 -1.5343 H 1 UNK 0.0459 22 H12 0.9513 -4.0981 -1.3768 H 1 UNK 0.0245 23 H13 0.0210 -4.2131 -2.8514 H 1 UNK 0.0245 24 H14 0.2019 -5.6127 -1.8212 H 1 UNK 0.0245 @BOND 1 9 8 1 2 3 8 1 3 3 2 am 4 1 2 1 5 1 6 1 6 2 4 2 7 5 6 1 8 6 7 1 9 1 10 1 10 1 11 1 11 3 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 9 22 1 22 9 23 1 23 9 24 1 @MOLECULE FDBF06755 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.5170 -3.4600 1.5770 S.3 1 UNK -0.0499 2 C 5.3590 -5.0380 2.4490 C.1 1 UNK 0.1326 3 N 5.2610 -6.0290 2.9960 N.1 1 UNK -0.1838 4 C1 4.9480 -3.9520 -0.0690 C.3 1 UNK -0.0041 5 H 4.9812 -3.1074 -0.7251 H 1 UNK 0.0350 6 H1 3.9434 -4.3149 -0.0054 H 1 UNK 0.0350 7 H2 5.5829 -4.7246 -0.4497 H 1 UNK 0.0350 @BOND 1 4 1 1 2 1 2 1 3 2 3 3 4 4 5 1 5 4 6 1 6 4 7 1 @MOLECULE FDBF06756 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8060 -10.1870 6.1580 C.3 1 UNK -0.0436 2 N 4.5160 -10.6740 7.3480 N.4 1 UNK 0.2287 3 C1 5.8940 -10.1660 7.3370 C.3 1 UNK -0.0436 4 C2 3.8290 -10.2000 8.5560 C.3 1 UNK -0.0436 5 H 4.3067 -10.5324 5.2777 H 1 UNK 0.0777 6 H1 3.7922 -9.1171 6.1639 H 1 UNK 0.0777 7 H2 2.8019 -10.5567 6.1655 H 1 UNK 0.0777 8 H3 4.5293 -11.6939 7.3429 H 1 UNK 0.2025 9 H4 5.8798 -9.0961 7.3424 H 1 UNK 0.0777 10 H5 6.3945 -10.5116 6.4567 H 1 UNK 0.0777 11 H6 6.4116 -10.5202 8.2039 H 1 UNK 0.0777 12 H7 3.8149 -9.1301 8.5617 H 1 UNK 0.0777 13 H8 4.3464 -10.5545 9.4229 H 1 UNK 0.0777 14 H9 2.8250 -10.5700 8.5637 H 1 UNK 0.0777 @BOND 1 1 2 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 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF06757 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7850 -8.6580 6.1660 C.3 1 UNK -0.0245 2 C1 3.8060 -10.1870 6.1580 C.3 1 UNK -0.0353 3 N 4.5160 -10.6740 7.3480 N.4 1 UNK 0.2307 4 C2 5.8940 -10.1660 7.3370 C.3 1 UNK -0.0434 5 C3 3.8290 -10.2000 8.5560 C.3 1 UNK -0.0434 6 H 3.2677 -8.3039 5.2989 H 1 UNK 0.0281 7 H1 4.7888 -8.2875 6.1586 H 1 UNK 0.0281 8 H2 3.2839 -8.3128 7.0461 H 1 UNK 0.0281 9 H3 4.3071 -10.5321 5.2778 H 1 UNK 0.0811 10 H4 2.8021 -10.5572 6.1657 H 1 UNK 0.0811 11 H5 4.5293 -11.6939 7.3429 H 1 UNK 0.2028 12 H6 5.8798 -9.0961 7.3424 H 1 UNK 0.0777 13 H7 6.3945 -10.5116 6.4567 H 1 UNK 0.0777 14 H8 6.4116 -10.5202 8.2039 H 1 UNK 0.0777 15 H9 3.8149 -9.1301 8.5617 H 1 UNK 0.0777 16 H10 4.3464 -10.5545 9.4229 H 1 UNK 0.0777 17 H11 2.8250 -10.5700 8.5637 H 1 UNK 0.0777 @BOND 1 2 1 1 2 2 3 1 3 4 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 4 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF06758 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5360 -12.1430 7.3400 C.3 1 UNK -0.0421 2 C1 3.8060 -10.1870 6.1580 C.3 1 UNK -0.0421 3 N 4.5160 -10.6740 7.3480 N.4 1 UNK 0.2347 4 C2 5.8940 -10.1660 7.3370 C.3 1 UNK -0.0421 5 C3 3.8290 -10.2000 8.5560 C.3 1 UNK -0.0421 6 H 5.0367 -12.4881 6.4596 H 1 UNK 0.0778 7 H1 3.5322 -12.5134 7.3478 H 1 UNK 0.0778 8 H2 5.0537 -12.4974 8.2068 H 1 UNK 0.0778 9 H3 4.3067 -10.5324 5.2777 H 1 UNK 0.0778 10 H4 3.7922 -9.1171 6.1639 H 1 UNK 0.0778 11 H5 2.8019 -10.5567 6.1655 H 1 UNK 0.0778 12 H6 6.3945 -10.5115 6.4566 H 1 UNK 0.0778 13 H7 6.4117 -10.5203 8.2038 H 1 UNK 0.0778 14 H8 5.8798 -9.0961 7.3425 H 1 UNK 0.0778 15 H9 3.8146 -9.1301 8.5615 H 1 UNK 0.0778 16 H10 4.3466 -10.5542 9.4229 H 1 UNK 0.0778 17 H11 2.8251 -10.5703 8.5639 H 1 UNK 0.0778 @BOND 1 2 3 1 2 4 3 1 3 1 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 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 FDBF06759 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5360 -12.1430 7.3400 C.3 1 UNK -0.0064 2 C1 5.2650 -12.6420 8.5600 C.ar 1 UNK -0.0029 3 C2 4.5680 -12.8880 9.7290 C.ar 1 UNK -0.0535 4 C3 5.2360 -13.3500 10.8480 C.ar 1 UNK -0.0613 5 C4 6.6020 -13.5570 10.8000 C.ar 1 UNK -0.0617 6 C5 7.3000 -13.3060 9.6340 C.ar 1 UNK -0.0613 7 C6 6.6310 -12.8480 8.5140 C.ar 1 UNK -0.0535 8 N 4.5160 -10.6740 7.3480 N.4 1 UNK 0.2342 9 C7 5.8940 -10.1660 7.3370 C.3 1 UNK -0.0430 10 C8 3.8290 -10.2000 8.5560 C.3 1 UNK -0.0430 11 H 5.0365 -12.4881 6.4595 H 1 UNK 0.0867 12 H1 3.5322 -12.5134 7.3481 H 1 UNK 0.0867 13 H2 3.5494 -12.7267 9.7661 H 1 UNK 0.0622 14 H3 4.7152 -13.5402 11.7184 H 1 UNK 0.0618 15 H4 7.1011 -13.8994 11.6359 H 1 UNK 0.0618 16 H5 8.3198 -13.4603 9.5992 H 1 UNK 0.0618 17 H6 7.1519 -12.6598 7.6432 H 1 UNK 0.0622 18 H7 4.0223 -10.3361 6.5219 H 1 UNK 0.2031 19 H8 6.4118 -10.5205 8.2037 H 1 UNK 0.0778 20 H9 5.8798 -9.0961 7.3428 H 1 UNK 0.0778 21 H10 6.3944 -10.5113 6.4565 H 1 UNK 0.0778 22 H11 4.3466 -10.5542 9.4229 H 1 UNK 0.0778 23 H12 2.8251 -10.5703 8.5639 H 1 UNK 0.0778 24 H13 3.8146 -9.1301 8.5615 H 1 UNK 0.0778 @BOND 1 9 8 1 2 1 8 1 3 1 2 1 4 8 10 1 5 7 2 ar 6 7 6 ar 7 2 3 ar 8 6 5 ar 9 3 4 ar 10 5 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 9 19 1 20 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 24 10 24 1 @MOLECULE FDBF06760 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0450 -8.1510 4.9260 C.3 1 UNK -0.0605 2 C1 3.7850 -8.6580 6.1660 C.3 1 UNK -0.0154 3 C2 3.8060 -10.1870 6.1580 C.3 1 UNK -0.0327 4 N 4.5160 -10.6740 7.3480 N.4 1 UNK 0.2309 5 C3 5.8940 -10.1660 7.3370 C.3 1 UNK -0.0433 6 C4 3.8290 -10.2000 8.5560 C.3 1 UNK -0.0433 7 H 3.0305 -7.0811 4.9319 H 1 UNK 0.0232 8 H1 2.0412 -8.5214 4.9334 H 1 UNK 0.0232 9 H2 3.5460 -8.4961 4.0457 H 1 UNK 0.0232 10 H3 3.2840 -8.3129 7.0462 H 1 UNK 0.0314 11 H4 4.7888 -8.2877 6.1583 H 1 UNK 0.0314 12 H5 4.3071 -10.5321 5.2778 H 1 UNK 0.0814 13 H6 2.8021 -10.5572 6.1657 H 1 UNK 0.0814 14 H7 4.5293 -11.6939 7.3429 H 1 UNK 0.2028 15 H8 5.8798 -9.0961 7.3424 H 1 UNK 0.0777 16 H9 6.3945 -10.5116 6.4567 H 1 UNK 0.0777 17 H10 6.4116 -10.5202 8.2039 H 1 UNK 0.0777 18 H11 3.8149 -9.1301 8.5617 H 1 UNK 0.0777 19 H12 4.3464 -10.5545 9.4229 H 1 UNK 0.0777 20 H13 2.8250 -10.5700 8.5637 H 1 UNK 0.0777 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 5 4 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 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 FDBF06761 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5360 -12.1430 7.3400 C.3 1 UNK -0.0418 2 C1 3.7850 -8.6580 6.1660 C.3 1 UNK -0.0244 3 C2 3.8060 -10.1870 6.1580 C.3 1 UNK -0.0338 4 N 4.5160 -10.6740 7.3480 N.4 1 UNK 0.2367 5 C3 5.8940 -10.1660 7.3370 C.3 1 UNK -0.0418 6 C4 3.8290 -10.2000 8.5560 C.3 1 UNK -0.0418 7 H 5.0367 -12.4881 6.4596 H 1 UNK 0.0778 8 H1 3.5322 -12.5134 7.3478 H 1 UNK 0.0778 9 H2 5.0537 -12.4974 8.2068 H 1 UNK 0.0778 10 H3 3.2677 -8.3039 5.2989 H 1 UNK 0.0281 11 H4 4.7888 -8.2875 6.1586 H 1 UNK 0.0281 12 H5 3.2839 -8.3128 7.0461 H 1 UNK 0.0281 13 H6 4.3071 -10.5321 5.2778 H 1 UNK 0.0812 14 H7 2.8021 -10.5572 6.1657 H 1 UNK 0.0812 15 H8 6.3945 -10.5115 6.4566 H 1 UNK 0.0778 16 H9 6.4117 -10.5203 8.2038 H 1 UNK 0.0778 17 H10 5.8798 -9.0961 7.3425 H 1 UNK 0.0778 18 H11 3.8146 -9.1301 8.5615 H 1 UNK 0.0778 19 H12 4.3466 -10.5542 9.4229 H 1 UNK 0.0778 20 H13 2.8251 -10.5703 8.5639 H 1 UNK 0.0778 @BOND 1 3 2 1 2 3 4 1 3 5 4 1 4 1 4 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 2 12 1 12 3 13 1 13 3 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 FDBF06762 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5360 -12.1430 7.3400 C.3 1 UNK -0.0049 2 C1 5.2650 -12.6420 8.5600 C.ar 1 UNK -0.0029 3 C2 4.5680 -12.8880 9.7290 C.ar 1 UNK -0.0535 4 C3 5.2360 -13.3500 10.8480 C.ar 1 UNK -0.0613 5 C4 6.6020 -13.5570 10.8000 C.ar 1 UNK -0.0617 6 C5 7.3000 -13.3060 9.6340 C.ar 1 UNK -0.0613 7 C6 6.6310 -12.8480 8.5140 C.ar 1 UNK -0.0535 8 C7 3.8060 -10.1870 6.1580 C.3 1 UNK -0.0415 9 N 4.5160 -10.6740 7.3480 N.4 1 UNK 0.2401 10 C8 5.8940 -10.1660 7.3370 C.3 1 UNK -0.0415 11 C9 3.8290 -10.2000 8.5560 C.3 1 UNK -0.0415 12 H 5.0365 -12.4881 6.4595 H 1 UNK 0.0868 13 H1 3.5322 -12.5134 7.3481 H 1 UNK 0.0868 14 H2 3.5494 -12.7267 9.7661 H 1 UNK 0.0622 15 H3 4.7152 -13.5402 11.7184 H 1 UNK 0.0618 16 H4 7.1011 -13.8994 11.6359 H 1 UNK 0.0618 17 H5 8.3198 -13.4603 9.5992 H 1 UNK 0.0618 18 H6 7.1519 -12.6598 7.6432 H 1 UNK 0.0622 19 H7 4.3067 -10.5324 5.2777 H 1 UNK 0.0778 20 H8 3.7922 -9.1171 6.1639 H 1 UNK 0.0778 21 H9 2.8019 -10.5567 6.1655 H 1 UNK 0.0778 22 H10 6.3945 -10.5115 6.4566 H 1 UNK 0.0778 23 H11 6.4117 -10.5203 8.2038 H 1 UNK 0.0778 24 H12 5.8798 -9.0961 7.3425 H 1 UNK 0.0778 25 H13 3.8146 -9.1301 8.5615 H 1 UNK 0.0778 26 H14 4.3466 -10.5542 9.4229 H 1 UNK 0.0778 27 H15 2.8251 -10.5703 8.5639 H 1 UNK 0.0778 @BOND 1 8 9 1 2 10 9 1 3 1 9 1 4 1 2 1 5 9 11 1 6 7 2 ar 7 7 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 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 10 23 1 24 10 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF06763 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0240 -6.6210 4.9350 C.3 1 UNK -0.0651 2 C1 3.0450 -8.1510 4.9260 C.3 1 UNK -0.0511 3 C2 3.7850 -8.6580 6.1660 C.3 1 UNK -0.0128 4 C3 3.8060 -10.1870 6.1580 C.3 1 UNK -0.0324 5 N 4.5160 -10.6740 7.3480 N.4 1 UNK 0.2309 6 C4 5.8940 -10.1660 7.3370 C.3 1 UNK -0.0433 7 C5 3.8290 -10.2000 8.5560 C.3 1 UNK -0.0433 8 H 2.5067 -6.2663 4.0681 H 1 UNK 0.0230 9 H1 4.0278 -6.2505 4.9278 H 1 UNK 0.0230 10 H2 2.5229 -6.2763 5.8153 H 1 UNK 0.0230 11 H3 3.5462 -8.4957 4.0457 H 1 UNK 0.0264 12 H4 2.0413 -8.5217 4.9331 H 1 UNK 0.0264 13 H5 3.2840 -8.3129 7.0462 H 1 UNK 0.0317 14 H6 4.7888 -8.2877 6.1583 H 1 UNK 0.0317 15 H7 4.3071 -10.5321 5.2778 H 1 UNK 0.0814 16 H8 2.8021 -10.5572 6.1657 H 1 UNK 0.0814 17 H9 4.5293 -11.6939 7.3429 H 1 UNK 0.2028 18 H10 5.8798 -9.0961 7.3424 H 1 UNK 0.0777 19 H11 6.3945 -10.5116 6.4567 H 1 UNK 0.0777 20 H12 6.4116 -10.5202 8.2039 H 1 UNK 0.0777 21 H13 3.8149 -9.1301 8.5617 H 1 UNK 0.0777 22 H14 4.3464 -10.5545 9.4229 H 1 UNK 0.0777 23 H15 2.8250 -10.5700 8.5637 H 1 UNK 0.0777 @BOND 1 2 1 1 2 2 3 1 3 4 3 1 4 4 5 1 5 6 5 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 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 FDBF06764 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0450 -8.1510 4.9260 C.3 1 UNK -0.0605 2 C1 4.5360 -12.1430 7.3400 C.3 1 UNK -0.0418 3 C2 3.7850 -8.6580 6.1660 C.3 1 UNK -0.0153 4 C3 3.8060 -10.1870 6.1580 C.3 1 UNK -0.0311 5 N 4.5160 -10.6740 7.3480 N.4 1 UNK 0.2369 6 C4 5.8940 -10.1660 7.3370 C.3 1 UNK -0.0418 7 C5 3.8290 -10.2000 8.5560 C.3 1 UNK -0.0418 8 H 3.0305 -7.0811 4.9319 H 1 UNK 0.0232 9 H1 2.0412 -8.5214 4.9334 H 1 UNK 0.0232 10 H2 3.5460 -8.4961 4.0457 H 1 UNK 0.0232 11 H3 5.0367 -12.4881 6.4596 H 1 UNK 0.0778 12 H4 3.5322 -12.5134 7.3478 H 1 UNK 0.0778 13 H5 5.0537 -12.4974 8.2068 H 1 UNK 0.0778 14 H6 3.2840 -8.3129 7.0462 H 1 UNK 0.0314 15 H7 4.7888 -8.2877 6.1583 H 1 UNK 0.0314 16 H8 4.3071 -10.5321 5.2778 H 1 UNK 0.0815 17 H9 2.8021 -10.5572 6.1657 H 1 UNK 0.0815 18 H10 6.3945 -10.5115 6.4566 H 1 UNK 0.0778 19 H11 6.4117 -10.5203 8.2038 H 1 UNK 0.0778 20 H12 5.8798 -9.0961 7.3425 H 1 UNK 0.0778 21 H13 3.8146 -9.1301 8.5615 H 1 UNK 0.0778 22 H14 4.3466 -10.5542 9.4229 H 1 UNK 0.0778 23 H15 2.8251 -10.5703 8.5639 H 1 UNK 0.0778 @BOND 1 1 3 1 2 4 3 1 3 4 5 1 4 6 5 1 5 2 5 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 2 13 1 13 3 14 1 14 3 15 1 15 4 16 1 16 4 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 FDBF06765 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7850 -8.6580 6.1660 C.3 1 UNK -0.0244 2 C1 4.5360 -12.1430 7.3400 C.3 1 UNK -0.0046 3 C2 5.2650 -12.6420 8.5600 C.ar 1 UNK -0.0028 4 C3 4.5680 -12.8880 9.7290 C.ar 1 UNK -0.0535 5 C4 5.2360 -13.3500 10.8480 C.ar 1 UNK -0.0613 6 C5 6.6020 -13.5570 10.8000 C.ar 1 UNK -0.0617 7 C6 7.3000 -13.3060 9.6340 C.ar 1 UNK -0.0613 8 C7 6.6310 -12.8480 8.5140 C.ar 1 UNK -0.0535 9 C8 3.8060 -10.1870 6.1580 C.3 1 UNK -0.0332 10 N 4.5160 -10.6740 7.3480 N.4 1 UNK 0.2421 11 C9 5.8940 -10.1660 7.3370 C.3 1 UNK -0.0412 12 C10 3.8290 -10.2000 8.5560 C.3 1 UNK -0.0412 13 H 3.2677 -8.3039 5.2989 H 1 UNK 0.0281 14 H1 4.7888 -8.2875 6.1586 H 1 UNK 0.0281 15 H2 3.2839 -8.3128 7.0461 H 1 UNK 0.0281 16 H3 5.0365 -12.4881 6.4595 H 1 UNK 0.0868 17 H4 3.5322 -12.5134 7.3481 H 1 UNK 0.0868 18 H5 3.5494 -12.7267 9.7661 H 1 UNK 0.0622 19 H6 4.7152 -13.5402 11.7184 H 1 UNK 0.0618 20 H7 7.1011 -13.8994 11.6359 H 1 UNK 0.0618 21 H8 8.3198 -13.4603 9.5992 H 1 UNK 0.0618 22 H9 7.1519 -12.6598 7.6432 H 1 UNK 0.0622 23 H10 4.3071 -10.5321 5.2778 H 1 UNK 0.0812 24 H11 2.8021 -10.5572 6.1657 H 1 UNK 0.0812 25 H12 6.3945 -10.5115 6.4566 H 1 UNK 0.0778 26 H13 6.4117 -10.5203 8.2038 H 1 UNK 0.0778 27 H14 5.8798 -9.0961 7.3425 H 1 UNK 0.0778 28 H15 3.8146 -9.1301 8.5615 H 1 UNK 0.0778 29 H16 4.3466 -10.5542 9.4229 H 1 UNK 0.0778 30 H17 2.8251 -10.5703 8.5639 H 1 UNK 0.0778 @BOND 1 9 1 1 2 9 10 1 3 11 10 1 4 2 10 1 5 2 3 1 6 10 12 1 7 8 3 ar 8 8 7 ar 9 3 4 ar 10 7 6 ar 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 4 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 11 25 1 26 11 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF06766 26 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0450 -8.1510 4.9260 C.3 1 UNK -0.0511 2 C1 3.0240 -6.6210 4.9350 C.3 1 UNK -0.0651 3 C2 4.5360 -12.1430 7.3400 C.3 1 UNK -0.0418 4 C3 3.7850 -8.6580 6.1660 C.3 1 UNK -0.0127 5 C4 3.8060 -10.1870 6.1580 C.3 1 UNK -0.0309 6 N 4.5160 -10.6740 7.3480 N.4 1 UNK 0.2369 7 C5 5.8940 -10.1660 7.3370 C.3 1 UNK -0.0418 8 C6 3.8290 -10.2000 8.5560 C.3 1 UNK -0.0418 9 H 3.5462 -8.4957 4.0457 H 1 UNK 0.0264 10 H1 2.0413 -8.5217 4.9331 H 1 UNK 0.0264 11 H2 4.0278 -6.2505 4.9279 H 1 UNK 0.0230 12 H3 2.5228 -6.2764 5.8153 H 1 UNK 0.0230 13 H4 2.5068 -6.2663 4.0681 H 1 UNK 0.0230 14 H5 5.0367 -12.4881 6.4596 H 1 UNK 0.0778 15 H6 3.5322 -12.5134 7.3478 H 1 UNK 0.0778 16 H7 5.0537 -12.4974 8.2068 H 1 UNK 0.0778 17 H8 3.2840 -8.3129 7.0462 H 1 UNK 0.0317 18 H9 4.7888 -8.2877 6.1583 H 1 UNK 0.0317 19 H10 4.3071 -10.5321 5.2778 H 1 UNK 0.0815 20 H11 2.8021 -10.5572 6.1657 H 1 UNK 0.0815 21 H12 6.3945 -10.5115 6.4566 H 1 UNK 0.0778 22 H13 6.4117 -10.5203 8.2038 H 1 UNK 0.0778 23 H14 5.8798 -9.0961 7.3425 H 1 UNK 0.0778 24 H15 3.8146 -9.1301 8.5615 H 1 UNK 0.0778 25 H16 4.3466 -10.5542 9.4229 H 1 UNK 0.0778 26 H17 2.8251 -10.5703 8.5639 H 1 UNK 0.0778 @BOND 1 1 2 1 2 1 4 1 3 5 4 1 4 5 6 1 5 7 6 1 6 3 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 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 7 21 1 21 7 22 1 22 7 23 1 23 8 24 1 24 8 25 1 25 8 26 1 @MOLECULE FDBF06767 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.5160 -10.6740 7.3480 N.4 1 UNK 0.2226 2 C 5.8940 -10.1660 7.3370 C.3 1 UNK -0.0451 3 C1 3.8290 -10.2000 8.5560 C.3 1 UNK -0.0451 4 H 4.5296 -11.6939 7.3427 H 1 UNK 0.2008 5 H1 4.0226 -10.3362 6.5217 H 1 UNK 0.2008 6 H2 6.4117 -10.5204 8.2038 H 1 UNK 0.0777 7 H3 5.8798 -9.0961 7.3426 H 1 UNK 0.0777 8 H4 6.3945 -10.5114 6.4566 H 1 UNK 0.0777 9 H5 4.3465 -10.5544 9.4229 H 1 UNK 0.0777 10 H6 2.8251 -10.5701 8.5638 H 1 UNK 0.0777 11 H7 3.8147 -9.1301 8.5616 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 @MOLECULE FDBF06768 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0720 -1.4550 1.8040 C.ar 1 UNK -0.0030 2 C1 -1.3340 -2.7570 1.4210 C.ar 1 UNK -0.0535 3 C2 -2.4410 -3.4150 1.9230 C.ar 1 UNK -0.0613 4 C3 -3.2910 -2.7680 2.8010 C.ar 1 UNK -0.0617 5 C4 -3.0310 -1.4640 3.1800 C.ar 1 UNK -0.0613 6 C5 -1.9220 -0.8070 2.6810 C.ar 1 UNK -0.0535 7 C6 -0.7110 1.3360 0.0730 C.3 1 UNK -0.0445 8 N -0.2220 -0.0440 0.0220 N.4 1 UNK 0.2281 9 C7 0.1380 -0.7390 1.2600 C.3 1 UNK -0.0080 10 H -0.7033 -3.2376 0.7605 H 1 UNK 0.0622 11 H1 -2.6332 -4.3894 1.6425 H 1 UNK 0.0618 12 H2 -4.1193 -3.2583 3.1733 H 1 UNK 0.0618 13 H3 -3.6651 -0.9811 3.8356 H 1 UNK 0.0618 14 H4 -1.7286 0.1667 2.9629 H 1 UNK 0.0622 15 H5 -0.9221 1.6765 -0.9192 H 1 UNK 0.0777 16 H6 0.0356 1.9629 0.5139 H 1 UNK 0.0777 17 H7 -1.6037 1.3765 0.6615 H 1 UNK 0.0777 18 H8 0.6112 -0.0397 -0.5664 H 1 UNK 0.2014 19 H9 -1.0304 -0.5672 -0.3143 H 1 UNK 0.2014 20 H10 0.4855 -0.0280 1.9802 H 1 UNK 0.0866 21 H11 0.9122 -1.4495 1.0582 H 1 UNK 0.0866 @BOND 1 8 7 1 2 8 9 1 3 9 1 1 4 2 1 ar 5 2 3 ar 6 1 6 ar 7 3 4 ar 8 6 5 ar 9 4 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 8 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF06769 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -8.4850 -10.8230 0.0250 C.ar 1 UNK -0.0616 2 C1 -9.1450 -11.0560 -1.1670 C.ar 1 UNK -0.0600 3 C2 -10.4400 -11.5380 -1.1570 C.ar 1 UNK -0.0378 4 C3 -11.0790 -11.7790 0.0450 C.ar 1 UNK 0.0766 5 C4 -10.4210 -11.5420 1.2370 C.ar 1 UNK -0.0378 6 C5 -9.1240 -11.0630 1.2270 C.ar 1 UNK -0.0600 7 S -12.7310 -12.3900 0.0570 S.3 1 UNK -0.0512 8 O -12.9290 -13.0380 -1.1920 O.2 1 UNK -0.1803 9 O1 -12.9090 -13.0420 1.3070 O.3 1 UNK -0.7202 10 O2 -13.6580 -11.1830 0.0670 O.2 1 UNK -0.1803 11 H -7.5153 -10.4699 0.0175 H 1 UNK 0.0618 12 H1 -8.6706 -10.8700 -2.0644 H 1 UNK 0.0618 13 H2 -10.9303 -11.7181 -2.0471 H 1 UNK 0.0636 14 H3 -10.8976 -11.7225 2.1344 H 1 UNK 0.0636 15 H4 -8.6330 -10.8846 2.1170 H 1 UNK 0.0618 @BOND 1 8 7 2 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 1 6 ar 6 4 7 1 7 4 5 ar 8 7 10 2 9 7 9 1 10 6 5 ar 11 1 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 @MOLECULE FDBF06770 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.0710 -10.3010 0.0140 C.3 1 UNK -0.0305 2 C1 -8.4850 -10.8230 0.0250 C.ar 1 UNK -0.0476 3 C2 -9.1450 -11.0560 -1.1670 C.ar 1 UNK -0.0586 4 C3 -10.4400 -11.5380 -1.1570 C.ar 1 UNK -0.0615 5 C4 -11.0790 -11.7790 0.0450 C.ar 1 UNK -0.0617 6 C5 -10.4210 -11.5420 1.2370 C.ar 1 UNK -0.0615 7 C6 -9.1240 -11.0630 1.2270 C.ar 1 UNK -0.0586 8 C7 -7.0920 -8.7710 0.0230 C.3 1 UNK -0.0613 9 H -6.5531 -10.6557 0.8805 H 1 UNK 0.0311 10 H1 -6.5704 -10.6456 -0.8667 H 1 UNK 0.0311 11 H2 -8.6706 -10.8700 -2.0644 H 1 UNK 0.0620 12 H3 -10.9303 -11.7181 -2.0471 H 1 UNK 0.0618 13 H4 -12.0473 -12.1359 0.0522 H 1 UNK 0.0618 14 H5 -10.8976 -11.7225 2.1344 H 1 UNK 0.0618 15 H6 -8.6330 -10.8846 2.1170 H 1 UNK 0.0620 16 H7 -7.5926 -8.4263 0.9037 H 1 UNK 0.0233 17 H8 -7.6099 -8.4163 -0.8435 H 1 UNK 0.0233 18 H9 -6.0882 -8.4005 0.0152 H 1 UNK 0.0233 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 1 8 1 5 1 2 1 6 2 7 ar 7 5 6 ar 8 7 6 ar 9 1 9 1 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 @MOLECULE FDBF06771 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.0710 -10.3010 0.0140 C.3 1 UNK -0.0397 2 C1 -8.4850 -10.8230 0.0250 C.ar 1 UNK -0.0503 3 C2 -9.1450 -11.0560 -1.1670 C.ar 1 UNK -0.0571 4 C3 -10.4400 -11.5380 -1.1570 C.ar 1 UNK -0.0376 5 C4 -11.0790 -11.7790 0.0450 C.ar 1 UNK 0.0766 6 C5 -10.4210 -11.5420 1.2370 C.ar 1 UNK -0.0376 7 C6 -9.1240 -11.0630 1.2270 C.ar 1 UNK -0.0571 8 S -12.7310 -12.3900 0.0570 S.3 1 UNK -0.0512 9 O -12.9290 -13.0380 -1.1920 O.2 1 UNK -0.1803 10 O1 -12.9090 -13.0420 1.3070 O.3 1 UNK -0.7202 11 O2 -13.6580 -11.1830 0.0670 O.2 1 UNK -0.1803 12 H -6.7444 -10.1770 -0.9974 H 1 UNK 0.0278 13 H1 -6.4299 -10.9973 0.5130 H 1 UNK 0.0278 14 H2 -7.0349 -9.3581 0.5186 H 1 UNK 0.0278 15 H3 -8.6706 -10.8700 -2.0644 H 1 UNK 0.0621 16 H4 -10.9303 -11.7181 -2.0471 H 1 UNK 0.0636 17 H5 -10.8976 -11.7225 2.1344 H 1 UNK 0.0636 18 H6 -8.6330 -10.8846 2.1170 H 1 UNK 0.0621 @BOND 1 9 8 2 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 1 2 1 6 2 7 ar 7 5 8 1 8 5 6 ar 9 8 11 2 10 8 10 1 11 7 6 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 @MOLECULE FDBF06772 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.0710 -10.3010 0.0140 C.3 1 UNK -0.0279 2 C1 -8.4850 -10.8230 0.0250 C.ar 1 UNK -0.0474 3 C2 -9.1450 -11.0560 -1.1670 C.ar 1 UNK -0.0586 4 C3 -10.4400 -11.5380 -1.1570 C.ar 1 UNK -0.0615 5 C4 -11.0790 -11.7790 0.0450 C.ar 1 UNK -0.0617 6 C5 -10.4210 -11.5420 1.2370 C.ar 1 UNK -0.0615 7 C6 -9.1240 -11.0630 1.2270 C.ar 1 UNK -0.0586 8 C7 -5.6570 -8.2420 0.0120 C.3 1 UNK -0.0650 9 C8 -7.0920 -8.7710 0.0230 C.3 1 UNK -0.0519 10 H -6.5531 -10.6557 0.8805 H 1 UNK 0.0313 11 H1 -6.5704 -10.6456 -0.8667 H 1 UNK 0.0313 12 H2 -8.6706 -10.8700 -2.0644 H 1 UNK 0.0620 13 H3 -10.9303 -11.7181 -2.0471 H 1 UNK 0.0618 14 H4 -12.0473 -12.1359 0.0522 H 1 UNK 0.0618 15 H5 -10.8976 -11.7225 2.1344 H 1 UNK 0.0618 16 H6 -8.6330 -10.8846 2.1170 H 1 UNK 0.0620 17 H7 -5.6712 -7.1721 0.0183 H 1 UNK 0.0230 18 H8 -5.1565 -8.5869 -0.8686 H 1 UNK 0.0230 19 H9 -5.1394 -8.5969 0.8786 H 1 UNK 0.0230 20 H10 -7.6097 -8.4162 -0.8436 H 1 UNK 0.0266 21 H11 -7.5928 -8.4261 0.9034 H 1 UNK 0.0266 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 8 9 1 5 1 9 1 6 1 2 1 7 2 7 ar 8 5 6 ar 9 7 6 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 21 9 21 1 @MOLECULE FDBF06773 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.0710 -10.3010 0.0140 C.3 1 UNK -0.0305 2 C1 -8.4850 -10.8230 0.0250 C.ar 1 UNK -0.0475 3 C2 -9.1450 -11.0560 -1.1670 C.ar 1 UNK -0.0568 4 C3 -10.4400 -11.5380 -1.1570 C.ar 1 UNK -0.0376 5 C4 -11.0790 -11.7790 0.0450 C.ar 1 UNK 0.0766 6 C5 -10.4210 -11.5420 1.2370 C.ar 1 UNK -0.0376 7 C6 -9.1240 -11.0630 1.2270 C.ar 1 UNK -0.0568 8 S -12.7310 -12.3900 0.0570 S.3 1 UNK -0.0512 9 O -12.9290 -13.0380 -1.1920 O.2 1 UNK -0.1803 10 O1 -12.9090 -13.0420 1.3070 O.3 1 UNK -0.7202 11 O2 -13.6580 -11.1830 0.0670 O.2 1 UNK -0.1803 12 C7 -7.0920 -8.7710 0.0230 C.3 1 UNK -0.0613 13 H -6.5531 -10.6557 0.8805 H 1 UNK 0.0311 14 H1 -6.5704 -10.6456 -0.8667 H 1 UNK 0.0311 15 H2 -8.6706 -10.8700 -2.0644 H 1 UNK 0.0621 16 H3 -10.9303 -11.7181 -2.0471 H 1 UNK 0.0636 17 H4 -10.8976 -11.7225 2.1344 H 1 UNK 0.0636 18 H5 -8.6330 -10.8846 2.1170 H 1 UNK 0.0621 19 H6 -7.5926 -8.4263 0.9037 H 1 UNK 0.0233 20 H7 -7.6099 -8.4163 -0.8435 H 1 UNK 0.0233 21 H8 -6.0882 -8.4005 0.0152 H 1 UNK 0.0233 @BOND 1 9 8 2 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 1 12 1 6 1 2 1 7 2 7 ar 8 5 8 1 9 5 6 ar 10 8 11 2 11 8 10 1 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 12 19 1 20 12 20 1 21 12 21 1 @MOLECULE FDBF06774 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.0710 -10.3010 0.0140 C.3 1 UNK -0.0279 2 C1 -8.4850 -10.8230 0.0250 C.ar 1 UNK -0.0473 3 C2 -9.1450 -11.0560 -1.1670 C.ar 1 UNK -0.0568 4 C3 -10.4400 -11.5380 -1.1570 C.ar 1 UNK -0.0376 5 C4 -11.0790 -11.7790 0.0450 C.ar 1 UNK 0.0766 6 C5 -10.4210 -11.5420 1.2370 C.ar 1 UNK -0.0376 7 C6 -9.1240 -11.0630 1.2270 C.ar 1 UNK -0.0568 8 S -12.7310 -12.3900 0.0570 S.3 1 UNK -0.0512 9 O -12.9290 -13.0380 -1.1920 O.2 1 UNK -0.1803 10 O1 -12.9090 -13.0420 1.3070 O.3 1 UNK -0.7202 11 O2 -13.6580 -11.1830 0.0670 O.2 1 UNK -0.1803 12 C7 -7.0920 -8.7710 0.0230 C.3 1 UNK -0.0519 13 C8 -5.6570 -8.2420 0.0120 C.3 1 UNK -0.0650 14 H -6.5531 -10.6557 0.8805 H 1 UNK 0.0313 15 H1 -6.5704 -10.6456 -0.8667 H 1 UNK 0.0313 16 H2 -8.6706 -10.8700 -2.0644 H 1 UNK 0.0621 17 H3 -10.9303 -11.7181 -2.0471 H 1 UNK 0.0636 18 H4 -10.8976 -11.7225 2.1344 H 1 UNK 0.0636 19 H5 -8.6330 -10.8846 2.1170 H 1 UNK 0.0621 20 H6 -7.6097 -8.4162 -0.8436 H 1 UNK 0.0266 21 H7 -7.5928 -8.4261 0.9034 H 1 UNK 0.0266 22 H8 -5.1564 -8.5870 -0.8685 H 1 UNK 0.0230 23 H9 -5.1394 -8.5968 0.8787 H 1 UNK 0.0230 24 H10 -5.6712 -7.1721 0.0181 H 1 UNK 0.0230 @BOND 1 9 8 2 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 13 12 1 6 1 12 1 7 1 2 1 8 2 7 ar 9 5 8 1 10 5 6 ar 11 8 11 2 12 8 10 1 13 7 6 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 12 20 1 21 12 21 1 22 13 22 1 23 13 23 1 24 13 24 1 @MOLECULE FDBF06775 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3790 0.0100 C.ar 1 UNK -0.0617 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0610 3 C2 1.2050 -0.6800 -0.0130 C.ar 1 UNK -0.0496 4 C3 2.4030 0.0330 -0.0210 C.ar 1 UNK 0.0387 5 C4 2.3770 1.4280 -0.0130 C.ar 1 UNK -0.0496 6 C5 1.1680 2.0930 0.0020 C.ar 1 UNK -0.0610 7 C6 3.6960 -0.6860 -0.0380 C.2 1 UNK 0.2665 8 N 3.7170 -1.9840 -0.0460 N.am 1 UNK -0.1935 9 O 4.9540 -2.6720 -0.0620 O.3 1 UNK -0.2949 10 O1 4.8590 0.0110 -0.0470 O.2 1 UNK -0.2681 11 H -0.9189 1.8804 0.0220 H 1 UNK 0.0618 12 H1 -0.8851 -0.5313 0.0073 H 1 UNK 0.0618 13 H2 1.2178 -1.7119 -0.0183 H 1 UNK 0.0625 14 H3 3.2604 1.9615 -0.0183 H 1 UNK 0.0625 15 H4 1.1477 3.1248 0.0073 H 1 UNK 0.0618 16 H5 2.8725 -2.4899 -0.0409 H 1 UNK 0.1825 17 H6 5.6811 -2.0299 -0.0651 H 1 UNK 0.2414 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 1 7 5 6 ar 8 7 8 am 9 7 10 2 10 8 9 1 11 1 11 1 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 8 16 1 17 9 17 1 @MOLECULE FDBF06776 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9790 -2.8600 1.2840 C.3 1 UNK 0.2296 2 F -1.9800 -2.0700 1.8590 F 1 UNK -0.2129 3 F1 -1.5370 -3.6630 0.2830 F 1 UNK -0.2129 4 H -0.5388 -3.4812 2.0358 H 1 UNK 0.0981 5 H1 -0.2270 -2.2292 0.8579 H 1 UNK 0.0981 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF06777 35 39 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2010 -0.6380 0.0100 C.ar 1 UNK -0.0610 2 C1 -1.2450 -2.0190 0.0030 C.ar 1 UNK -0.0484 3 C2 -2.4930 -2.6690 0.0150 C.ar 1 UNK 0.0458 4 C3 -3.6810 -1.8900 0.0410 C.ar 1 UNK -0.0060 5 C4 -3.5970 -0.4910 0.0340 C.ar 1 UNK -0.0536 6 C5 -2.3770 0.1140 0.0200 C.ar 1 UNK -0.0612 7 C6 -4.9110 -2.5660 0.0800 C.ar 1 UNK 0.0182 8 C7 -4.9150 -3.9490 0.0830 C.ar 1 UNK 0.2159 9 N -3.7800 -4.6540 0.0080 N.ar 1 UNK -0.1962 10 C8 -3.8150 -6.1180 -0.0700 C.3 1 UNK 0.1550 11 C9 -4.9170 -6.6930 0.8130 C.3 1 UNK 0.0330 12 C10 -6.2270 -6.0130 0.4980 C.ar 1 UNK -0.0243 13 C11 -6.2170 -4.6620 0.1630 C.ar 1 UNK 0.0533 14 C12 -7.4030 -3.9660 -0.1000 C.ar 1 UNK -0.0025 15 C13 -8.5860 -4.6840 -0.0240 C.ar 1 UNK 0.1670 16 O -9.8610 -4.2810 -0.2240 O.3 1 UNK -0.4526 17 C14 -10.6870 -5.3110 0.3580 C.3 1 UNK 0.2332 18 O1 -9.8660 -6.4960 0.2970 O.3 1 UNK -0.4526 19 C15 -8.5890 -6.0510 0.3010 C.ar 1 UNK 0.1665 20 C16 -7.4080 -6.7350 0.5660 C.ar 1 UNK -0.0120 21 C17 -2.6020 -4.0660 -0.0080 C.ar 1 UNK 0.1795 22 H -0.2880 -0.1569 0.0078 H 1 UNK 0.0618 23 H1 -0.3714 -2.5682 -0.0109 H 1 UNK 0.0626 24 H2 -4.4572 0.0791 0.0394 H 1 UNK 0.0624 25 H3 -2.3210 1.1445 0.0167 H 1 UNK 0.0618 26 H4 -5.7980 -2.0392 0.1060 H 1 UNK 0.0690 27 H5 -2.8716 -6.5070 0.2520 H 1 UNK 0.1034 28 H6 -4.0135 -6.3978 -1.0835 H 1 UNK 0.1034 29 H7 -4.6700 -6.5306 1.8414 H 1 UNK 0.0375 30 H8 -5.0087 -7.7428 0.6273 H 1 UNK 0.0375 31 H9 -7.3966 -2.9623 -0.3399 H 1 UNK 0.0663 32 H10 -11.5858 -5.4420 -0.2075 H 1 UNK 0.1166 33 H11 -10.9955 -5.0757 1.3552 H 1 UNK 0.1166 34 H12 -7.4107 -7.7393 0.8036 H 1 UNK 0.0658 35 H13 -1.7464 -4.6423 -0.0379 H 1 UNK 0.1383 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 21 ar 6 4 5 ar 7 4 7 ar 8 5 6 ar 9 7 8 ar 10 8 9 ar 11 8 13 1 12 9 10 1 13 9 21 ar 14 10 11 1 15 11 12 1 16 12 13 ar 17 12 20 ar 18 13 14 ar 19 14 15 ar 20 15 16 1 21 15 19 ar 22 16 17 1 23 17 18 1 24 18 19 1 25 19 20 ar 26 1 22 1 27 2 23 1 28 5 24 1 29 6 25 1 30 7 26 1 31 10 27 1 32 10 28 1 33 11 29 1 34 11 30 1 35 14 31 1 36 17 32 1 37 17 33 1 38 20 34 1 39 21 35 1 @MOLECULE FDBF06778 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.1960 -3.8660 -0.0540 C.2 1 UNK 0.1145 2 S 4.9280 -4.2050 -0.0730 S.3 1 UNK -0.0356 3 C1 4.9550 -5.9820 0.3260 C.3 1 UNK 0.0507 4 C2 3.8470 -6.6470 -0.5080 C.3 1 UNK 0.1284 5 O 2.5810 -6.1870 -0.0510 O.2 1 UNK -0.3925 6 N 2.3300 -4.8120 -0.0570 N.2 1 UNK -0.0848 7 O1 5.2820 -4.0200 -1.4370 O.3 1 UNK -0.3345 8 H 2.8733 -2.8859 -0.0402 H 1 UNK 0.0951 9 H1 4.7670 -6.1273 1.3693 H 1 UNK 0.0428 10 H2 5.9101 -6.4092 0.1019 H 1 UNK 0.0428 11 H3 3.9036 -7.7097 -0.3967 H 1 UNK 0.0732 12 H4 3.9715 -6.3938 -1.5401 H 1 UNK 0.0732 13 H5 5.2676 -3.0736 -1.6493 H 1 UNK 0.2267 @BOND 1 1 2 1 2 1 6 2 3 2 3 1 4 2 7 1 5 3 4 1 6 4 5 1 7 5 6 1 8 1 8 1 9 3 9 1 10 3 10 1 11 4 11 1 12 4 12 1 13 7 13 1 @MOLECULE FDBF06779 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4480 0.0100 C.3 1 UNK 0.0766 2 O 0.0020 -0.0040 0.0020 O.2 1 UNK -0.5147 3 C1 0.6210 -0.6140 1.0340 C.2 1 UNK 0.0273 4 O1 1.1300 0.0510 1.9160 O.3 1 UNK -0.8003 5 C2 0.6800 -2.0780 1.0920 C.2 1 UNK 0.0428 6 C3 1.3030 -2.6910 2.1290 C.2 1 UNK 0.1527 7 O2 1.8670 -1.9550 3.1060 O.2 1 UNK -0.2956 8 C4 0.0590 -2.8880 0.0160 C.ar 1 UNK -0.0129 9 C5 0.8580 -3.5140 -0.9380 C.ar 1 UNK -0.0539 10 C6 0.2750 -4.2720 -1.9340 C.ar 1 UNK -0.0612 11 C7 -1.1010 -4.4010 -1.9920 C.ar 1 UNK -0.0617 12 C8 -1.9000 -3.7760 -1.0510 C.ar 1 UNK -0.0612 13 C9 -1.3270 -3.0210 -0.0480 C.ar 1 UNK -0.0539 14 H -0.5353 1.8024 -0.8570 H 1 UNK 0.0659 15 H1 0.9858 1.8186 0.0027 H 1 UNK 0.0659 16 H2 -0.5191 1.7930 0.8902 H 1 UNK 0.0659 17 H3 1.3450 -3.7213 2.1696 H 1 UNK 0.1082 18 H4 1.8842 -3.4114 -0.9004 H 1 UNK 0.0624 19 H5 0.8667 -4.7430 -2.6362 H 1 UNK 0.0618 20 H6 -1.5333 -4.9655 -2.7400 H 1 UNK 0.0618 21 H7 -2.9261 -3.8746 -1.0993 H 1 UNK 0.0618 22 H8 -1.9238 -2.5556 0.6536 H 1 UNK 0.0624 @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 2 1 1 8 2 3 1 9 8 5 1 10 3 5 2 11 3 4 0 12 5 6 0 13 6 7 2 14 1 14 1 15 1 15 1 16 1 16 1 17 6 17 1 18 9 18 1 19 10 19 1 20 11 20 1 21 12 21 1 22 13 22 1 @MOLECULE FDBF06780 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3040 -4.0920 -2.0350 C.2 1 UNK 0.2592 2 N 5.0070 -3.4060 -1.1500 N.am 1 UNK -0.1658 3 C1 6.3260 -3.3630 -1.1960 C.2 1 UNK 0.1401 4 C2 7.0220 -4.0300 -2.1870 C.2 1 UNK 0.0733 5 C3 6.3190 -4.7560 -3.1390 C.2 1 UNK -0.0366 6 C4 4.9370 -4.7860 -3.0590 C.3 1 UNK 0.1317 7 Cl 4.0080 -5.6790 -4.2230 Cl 1 UNK -0.1073 8 Cl1 8.7560 -3.9600 -2.2400 Cl 1 UNK -0.0809 9 Cl2 7.1960 -2.4520 -0.0010 Cl 1 UNK -0.0632 10 O 2.9500 -4.1130 -1.9470 O.2 1 UNK -0.2717 11 H 6.8152 -5.2618 -3.8893 H 1 UNK 0.0607 12 H1 4.3367 -5.3289 -3.7588 H 1 UNK 0.0606 @BOND 1 7 6 1 2 5 6 1 3 5 4 2 4 6 1 1 5 8 4 1 6 4 3 1 7 1 10 2 8 1 2 1 9 3 2 2 10 3 9 1 11 5 11 1 12 6 12 1 @MOLECULE FDBF06781 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4480 0.0100 C.3 1 UNK 0.0766 2 O 0.0020 -0.0040 0.0020 O.2 1 UNK -0.5147 3 C1 0.6210 -0.6140 1.0340 C.2 1 UNK 0.0273 4 O1 1.1300 0.0510 1.9160 O.3 1 UNK -0.8003 5 C2 0.6800 -2.0780 1.0920 C.2 1 UNK 0.0430 6 C3 1.3030 -2.6910 2.1290 C.2 1 UNK 0.1527 7 O2 1.8670 -1.9550 3.1060 O.2 1 UNK -0.2956 8 C4 2.3580 -3.3750 -0.8760 C.3 1 UNK -0.0391 9 C5 0.0590 -2.8880 0.0160 C.ar 1 UNK -0.0100 10 C6 0.8580 -3.5140 -0.9380 C.ar 1 UNK -0.0426 11 C7 0.2750 -4.2720 -1.9340 C.ar 1 UNK -0.0583 12 C8 -1.1010 -4.4010 -1.9920 C.ar 1 UNK -0.0615 13 C9 -1.9000 -3.7760 -1.0510 C.ar 1 UNK -0.0612 14 C10 -1.3270 -3.0210 -0.0480 C.ar 1 UNK -0.0536 15 H -0.5353 1.8024 -0.8570 H 1 UNK 0.0659 16 H1 0.9858 1.8186 0.0027 H 1 UNK 0.0659 17 H2 -0.5191 1.7930 0.8902 H 1 UNK 0.0659 18 H3 1.3450 -3.7213 2.1696 H 1 UNK 0.1082 19 H4 2.8004 -3.9198 -1.6837 H 1 UNK 0.0278 20 H5 2.7142 -3.7649 0.0546 H 1 UNK 0.0278 21 H6 2.6240 -2.3416 -0.9549 H 1 UNK 0.0278 22 H7 0.8667 -4.7430 -2.6362 H 1 UNK 0.0620 23 H8 -1.5333 -4.9655 -2.7400 H 1 UNK 0.0618 24 H9 -2.9261 -3.8746 -1.0993 H 1 UNK 0.0618 25 H10 -1.9238 -2.5556 0.6536 H 1 UNK 0.0624 @BOND 1 12 11 ar 2 12 13 ar 3 11 10 ar 4 13 14 ar 5 10 8 1 6 10 9 ar 7 14 9 ar 8 2 1 1 9 2 3 1 10 9 5 1 11 3 5 2 12 3 4 0 13 5 6 0 14 6 7 2 15 1 15 1 16 1 16 1 17 1 17 1 18 6 18 1 19 8 19 1 20 8 20 1 21 8 21 1 22 11 22 1 23 12 23 1 24 13 24 1 25 14 25 1 @MOLECULE FDBF06782 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3580 -3.3750 -0.8760 C.3 1 UNK 0.0692 2 C1 0.0590 -2.8880 0.0160 C.ar 1 UNK -0.0564 3 C2 0.8580 -3.5140 -0.9380 C.ar 1 UNK -0.0222 4 C3 0.2750 -4.2720 -1.9340 C.ar 1 UNK -0.0564 5 C4 -1.1010 -4.4010 -1.9920 C.ar 1 UNK -0.0614 6 C5 -1.9000 -3.7760 -1.0510 C.ar 1 UNK -0.0617 7 C6 -1.3270 -3.0210 -0.0480 C.ar 1 UNK -0.0614 8 O 2.9500 -4.1130 -1.9470 O.3 1 UNK -0.3904 9 H 2.6244 -2.3425 -0.9645 H 1 UNK 0.0607 10 H1 2.7130 -3.7564 0.0586 H 1 UNK 0.0607 11 H2 0.4915 -2.3280 0.7672 H 1 UNK 0.0621 12 H3 0.8667 -4.7430 -2.6362 H 1 UNK 0.0621 13 H4 -1.5333 -4.9655 -2.7400 H 1 UNK 0.0618 14 H5 -2.9261 -3.8746 -1.0993 H 1 UNK 0.0618 15 H6 -1.9238 -2.5556 0.6536 H 1 UNK 0.0618 16 H7 2.6283 -3.7674 -2.7944 H 1 UNK 0.2098 @BOND 1 5 4 ar 2 5 6 ar 3 8 1 1 4 4 3 ar 5 6 7 ar 6 3 1 1 7 3 2 ar 8 7 2 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 7 15 1 16 8 16 1 @MOLECULE FDBF06783 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4480 0.0100 C.3 1 UNK 0.0765 2 O 0.0020 -0.0040 0.0020 O.2 1 UNK -0.5153 3 C1 0.6210 -0.6140 1.0340 C.2 1 UNK 0.0194 4 O1 1.1300 0.0510 1.9160 O.3 1 UNK -0.8008 5 C2 0.6800 -2.0780 1.0920 C.2 1 UNK -0.0009 6 C3 1.3030 -2.6910 2.1290 C.2 1 UNK 0.1450 7 O2 1.8670 -1.9550 3.1060 O.2 1 UNK -0.2963 8 H -0.5353 1.8024 -0.8570 H 1 UNK 0.0659 9 H1 0.9858 1.8186 0.0027 H 1 UNK 0.0659 10 H2 -0.5191 1.7930 0.8902 H 1 UNK 0.0659 11 H3 0.2474 -2.6419 0.3437 H 1 UNK 0.0669 12 H4 1.3450 -3.7213 2.1696 H 1 UNK 0.1076 @BOND 1 1 2 1 2 2 3 1 3 3 4 0 4 3 5 2 5 5 6 0 6 6 7 2 7 1 8 1 8 1 9 1 9 1 10 1 10 5 11 1 11 6 12 1 @MOLECULE FDBF06784 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.9020 1.0970 3.1650 O.co2 1 UNK -0.5452 2 C 1.2360 2.2600 3.0210 C.2 1 UNK 0.0645 3 O1 1.3000 2.8710 1.9720 O.co2 1 UNK -0.5452 4 C1 0.4320 2.7890 4.1310 C.2 1 UNK -0.0406 5 C2 -0.1280 3.9920 4.0330 C.2 1 UNK -0.0740 6 C3 0.1920 4.8780 2.8570 C.3 1 UNK -0.0437 7 C4 -1.0820 4.4680 5.0980 C.3 1 UNK -0.0437 8 H 0.3015 2.2274 4.9869 H 1 UNK 0.0635 9 H1 0.8815 4.3770 2.2102 H 1 UNK 0.0274 10 H2 0.6289 5.7902 3.2062 H 1 UNK 0.0274 11 H3 -0.7072 5.0960 2.3196 H 1 UNK 0.0274 12 H4 -1.1862 3.7115 5.8474 H 1 UNK 0.0274 13 H5 -2.0366 4.6682 4.6581 H 1 UNK 0.0274 14 H6 -0.7005 5.3624 5.5447 H 1 UNK 0.0274 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 1 4 4 5 2 5 5 6 1 6 5 7 1 7 4 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 FDBF06785 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6150 -0.5110 -1.3570 C.3 1 UNK 0.0491 2 O 0.7480 -1.9340 -1.3490 O.3 1 UNK -0.3945 3 C1 -0.2820 1.4530 -0.0990 C.3 1 UNK -0.0580 4 C2 0.0000 -0.0490 -0.0340 C.3 1 UNK -0.0146 5 C3 0.9760 -0.3360 1.1090 C.3 1 UNK -0.0580 6 C4 -1.3080 -0.8040 0.2110 C.3 1 UNK -0.0580 7 H -0.0189 -0.2165 -2.1671 H 1 UNK 0.0562 8 H1 1.5792 -0.0632 -1.4779 H 1 UNK 0.0562 9 H2 -0.1262 -2.3398 -1.2394 H 1 UNK 0.2094 10 H3 -0.9645 1.6535 -0.8983 H 1 UNK 0.0236 11 H4 0.6330 1.9806 -0.2705 H 1 UNK 0.0236 12 H5 -0.7117 1.7756 0.8263 H 1 UNK 0.0236 13 H6 1.8908 0.1919 0.9379 H 1 UNK 0.0236 14 H7 1.1735 -1.3866 1.1540 H 1 UNK 0.0236 15 H8 0.5461 -0.0140 2.0344 H 1 UNK 0.0236 16 H9 -1.9907 -0.6034 -0.5882 H 1 UNK 0.0236 17 H10 -1.7378 -0.4819 1.1365 H 1 UNK 0.0236 18 H11 -1.1103 -1.8546 0.2560 H 1 UNK 0.0236 @BOND 1 1 2 1 2 1 4 1 3 3 4 1 4 4 6 1 5 4 5 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 5 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF06786 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9930 0.1300 -1.5290 C.3 1 UNK -0.0385 2 C1 0.6150 -0.5110 -1.3570 C.3 1 UNK 0.0573 3 O 0.7480 -1.9340 -1.3490 O.3 1 UNK -0.3915 4 C2 -0.2820 1.4530 -0.0990 C.3 1 UNK -0.0577 5 C3 0.0000 -0.0490 -0.0340 C.3 1 UNK -0.0120 6 C4 0.9760 -0.3360 1.1090 C.3 1 UNK -0.0577 7 C5 -1.3080 -0.8040 0.2110 C.3 1 UNK -0.0577 8 H 2.4235 -0.1927 -2.4539 H 1 UNK 0.0255 9 H1 2.6269 -0.1642 -0.7187 H 1 UNK 0.0255 10 H2 1.8926 1.1953 -1.5347 H 1 UNK 0.0255 11 H3 -0.0186 -0.2171 -2.1676 H 1 UNK 0.0596 12 H4 1.3223 -2.2009 -0.6143 H 1 UNK 0.2098 13 H5 -0.9645 1.6535 -0.8983 H 1 UNK 0.0236 14 H6 0.6330 1.9806 -0.2705 H 1 UNK 0.0236 15 H7 -0.7117 1.7756 0.8263 H 1 UNK 0.0236 16 H8 1.8908 0.1919 0.9379 H 1 UNK 0.0236 17 H9 1.1735 -1.3866 1.1540 H 1 UNK 0.0236 18 H10 0.5461 -0.0140 2.0344 H 1 UNK 0.0236 19 H11 -1.9907 -0.6034 -0.5882 H 1 UNK 0.0236 20 H12 -1.7378 -0.4819 1.1365 H 1 UNK 0.0236 21 H13 -1.1103 -1.8546 0.2560 H 1 UNK 0.0236 @BOND 1 1 2 1 2 2 3 1 3 2 5 1 4 4 5 1 5 5 7 1 6 5 6 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 4 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 FDBF06787 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9190 2.3110 -1.3340 C.ar 1 UNK 0.1201 2 C1 2.8170 3.6950 -1.3620 C.ar 1 UNK -0.0200 3 C2 3.9020 4.4750 -1.0210 C.ar 1 UNK -0.0583 4 C3 5.1050 3.8720 -0.6570 C.ar 1 UNK -0.0615 5 C4 5.2060 2.4820 -0.6350 C.ar 1 UNK -0.0583 6 C5 4.1160 1.7070 -0.9730 C.ar 1 UNK -0.0200 7 O 1.8470 1.5450 -1.6660 O.3 1 UNK -0.4951 8 C6 1.9930 0.1300 -1.5290 C.3 1 UNK 0.0788 9 H 1.9282 4.1408 -1.6383 H 1 UNK 0.0654 10 H1 3.8234 5.5039 -1.0353 H 1 UNK 0.0619 11 H2 5.9192 4.4536 -0.4043 H 1 UNK 0.0618 12 H3 6.0954 2.0330 -0.3661 H 1 UNK 0.0619 13 H4 4.1903 0.6778 -0.9575 H 1 UNK 0.0654 14 H5 1.0835 -0.3523 -1.8208 H 1 UNK 0.0660 15 H6 2.2121 -0.1089 -0.5093 H 1 UNK 0.0660 16 H7 2.7926 -0.2083 -2.1543 H 1 UNK 0.0660 @BOND 1 7 8 1 2 7 1 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 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 FDBF06789 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8470 1.5450 -1.6660 O.3 1 UNK -0.3928 2 C 1.9930 0.1300 -1.5290 C.3 1 UNK 0.0673 3 C1 0.6150 -0.5110 -1.3570 C.3 1 UNK 0.0673 4 O1 0.7480 -1.9340 -1.3490 O.3 1 UNK -0.3928 5 H 2.7211 1.9512 -1.7751 H 1 UNK 0.2095 6 H1 2.5958 -0.0849 -0.6715 H 1 UNK 0.0580 7 H2 2.4636 -0.2662 -2.4045 H 1 UNK 0.0580 8 H3 -0.0187 -0.2168 -2.1674 H 1 UNK 0.0580 9 H4 0.1849 -0.1882 -0.4319 H 1 UNK 0.0580 10 H5 1.1378 -2.2270 -2.1875 H 1 UNK 0.2095 @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 @MOLECULE FDBF06792 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9190 2.3110 -1.3340 C.ar 1 UNK 0.1206 2 C1 2.8170 3.6950 -1.3620 C.ar 1 UNK -0.0199 3 C2 3.9020 4.4750 -1.0210 C.ar 1 UNK -0.0583 4 C3 5.1050 3.8720 -0.6570 C.ar 1 UNK -0.0615 5 C4 5.2060 2.4820 -0.6350 C.ar 1 UNK -0.0583 6 C5 4.1160 1.7070 -0.9730 C.ar 1 UNK -0.0199 7 O 1.8470 1.5450 -1.6660 O.3 1 UNK -0.4897 8 C6 1.9930 0.1300 -1.5290 C.3 1 UNK 0.1126 9 C7 0.6150 -0.5110 -1.3570 C.3 1 UNK 0.0783 10 O1 0.7480 -1.9340 -1.3490 O.3 1 UNK -0.3917 11 H 1.9282 4.1408 -1.6383 H 1 UNK 0.0654 12 H1 3.8234 5.5039 -1.0353 H 1 UNK 0.0619 13 H2 5.9192 4.4536 -0.4043 H 1 UNK 0.0618 14 H3 6.0954 2.0330 -0.3661 H 1 UNK 0.0619 15 H4 4.1903 0.6778 -0.9575 H 1 UNK 0.0654 16 H5 2.5958 -0.0849 -0.6715 H 1 UNK 0.0720 17 H6 2.4636 -0.2662 -2.4045 H 1 UNK 0.0720 18 H7 -0.0187 -0.2168 -2.1674 H 1 UNK 0.0591 19 H8 0.1849 -0.1882 -0.4319 H 1 UNK 0.0591 20 H9 1.1378 -2.2270 -2.1875 H 1 UNK 0.2095 @BOND 1 7 8 1 2 7 1 1 3 8 9 1 4 2 1 ar 5 2 3 ar 6 9 10 1 7 1 6 ar 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 8 16 1 17 8 17 1 18 9 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF06794 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.8470 1.5450 -1.6660 O.3 1 UNK -0.3924 2 C 1.9930 0.1300 -1.5290 C.3 1 UNK 0.0706 3 C1 0.6150 -0.5110 -1.3570 C.3 1 UNK 0.0831 4 O1 0.7480 -1.9340 -1.3490 O.3 1 UNK -0.3890 5 C2 -0.2820 1.4530 -0.0990 C.3 1 UNK -0.0576 6 C3 0.0000 -0.0490 -0.0340 C.3 1 UNK -0.0096 7 C4 0.9760 -0.3360 1.1090 C.3 1 UNK -0.0576 8 C5 -1.3080 -0.8040 0.2110 C.3 1 UNK -0.0576 9 H 2.7211 1.9512 -1.7751 H 1 UNK 0.2095 10 H1 2.5958 -0.0849 -0.6715 H 1 UNK 0.0583 11 H2 2.4636 -0.2662 -2.4045 H 1 UNK 0.0583 12 H3 -0.0186 -0.2171 -2.1676 H 1 UNK 0.0621 13 H4 1.3223 -2.2009 -0.6143 H 1 UNK 0.2099 14 H5 -0.9645 1.6535 -0.8983 H 1 UNK 0.0236 15 H6 0.6330 1.9806 -0.2705 H 1 UNK 0.0236 16 H7 -0.7117 1.7756 0.8263 H 1 UNK 0.0236 17 H8 1.8908 0.1919 0.9379 H 1 UNK 0.0236 18 H9 1.1735 -1.3866 1.1540 H 1 UNK 0.0236 19 H10 0.5461 -0.0140 2.0344 H 1 UNK 0.0236 20 H11 -1.9907 -0.6034 -0.5882 H 1 UNK 0.0236 21 H12 -1.7378 -0.4819 1.1365 H 1 UNK 0.0236 22 H13 -1.1103 -1.8546 0.2560 H 1 UNK 0.0236 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 6 1 5 5 6 1 6 6 8 1 7 6 7 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 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1 @MOLECULE FDBF06795 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2820 1.4530 -0.0990 C.3 1 UNK -0.0629 2 C1 0.0000 -0.0490 -0.0340 C.3 1 UNK -0.0496 3 C2 0.9760 -0.3360 1.1090 C.3 1 UNK -0.0629 4 C3 -1.3080 -0.8040 0.2110 C.3 1 UNK -0.0629 5 H 0.6330 1.9806 -0.2703 H 1 UNK 0.0232 6 H1 -0.7118 1.7756 0.8263 H 1 UNK 0.0232 7 H2 -0.9644 1.6535 -0.8984 H 1 UNK 0.0232 8 H3 0.4297 -0.3711 -0.9595 H 1 UNK 0.0293 9 H4 0.5462 -0.0138 2.0344 H 1 UNK 0.0232 10 H5 1.8909 0.1918 0.9378 H 1 UNK 0.0232 11 H6 1.1734 -1.3867 1.1541 H 1 UNK 0.0232 12 H7 -1.7377 -0.4820 1.1365 H 1 UNK 0.0232 13 H8 -1.1103 -1.8546 0.2560 H 1 UNK 0.0232 14 H9 -1.9907 -0.6034 -0.5882 H 1 UNK 0.0232 @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 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 FDBF06796 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0250 1.3520 -0.2840 C.ar 1 UNK -0.0214 2 C1 0.0020 -0.0310 -0.2430 C.ar 1 UNK 0.0847 3 C2 1.2130 -0.6990 -0.1690 C.ar 1 UNK 0.1483 4 C3 2.4040 0.0240 -0.1350 C.ar 1 UNK 0.0491 5 C4 2.3700 1.4110 -0.1770 C.ar 1 UNK -0.0266 6 C5 1.1570 2.0710 -0.2510 C.ar 1 UNK 0.0436 7 Cl 1.1170 3.8060 -0.3040 Cl 1 UNK -0.0835 8 Cl1 -1.4840 -0.9290 -0.2850 Cl 1 UNK -0.0797 9 O 1.2400 -2.0590 -0.1280 O.3 1 UNK -0.5042 10 S 3.9470 -0.8200 -0.0410 S.3 1 UNK -0.1390 11 H -0.9282 1.8481 -0.3393 H 1 UNK 0.0648 12 H1 3.2499 1.9497 -0.1530 H 1 UNK 0.0644 13 H2 0.4389 -2.5444 -0.1509 H 1 UNK 0.2922 14 H3 4.9596 0.0876 -0.0203 H 1 UNK 0.1072 @BOND 1 7 6 1 2 8 2 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 3 9 1 10 4 10 1 11 1 11 1 12 5 12 1 13 9 13 1 14 10 14 1 @MOLECULE FDBF06797 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0250 1.3520 -0.2840 C.ar 1 UNK -0.0215 2 C1 0.0020 -0.0310 -0.2430 C.ar 1 UNK 0.0837 3 C2 1.2130 -0.6990 -0.1690 C.ar 1 UNK 0.1352 4 C3 2.4040 0.0240 -0.1350 C.ar 1 UNK -0.0173 5 C4 2.3700 1.4110 -0.1770 C.ar 1 UNK -0.0399 6 C5 1.1570 2.0710 -0.2510 C.ar 1 UNK 0.0426 7 Cl 1.1170 3.8060 -0.3040 Cl 1 UNK -0.0835 8 Cl1 -1.4840 -0.9290 -0.2850 Cl 1 UNK -0.0797 9 O 1.2400 -2.0590 -0.1280 O.3 1 UNK -0.5053 10 H -0.9282 1.8481 -0.3393 H 1 UNK 0.0648 11 H1 3.3082 -0.4702 -0.0788 H 1 UNK 0.0655 12 H2 3.2499 1.9497 -0.1530 H 1 UNK 0.0633 13 H3 0.4389 -2.5444 -0.1509 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 3 9 1 7 4 5 ar 8 5 6 ar 9 6 7 1 10 1 10 1 11 4 11 1 12 5 12 1 13 9 13 1 @MOLECULE FDBF06800 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1640 -5.5590 -1.6660 C.ar 1 UNK -0.0616 2 C1 -0.0700 -6.8440 -1.1020 C.ar 1 UNK -0.0590 3 C2 -0.2370 -7.9640 -1.9120 C.ar 1 UNK -0.0265 4 C3 -0.4810 -7.8100 -3.2640 C.ar 1 UNK 0.1234 5 C4 -0.5680 -6.5430 -3.8210 C.ar 1 UNK -0.0265 6 C5 -0.4120 -5.4220 -3.0330 C.ar 1 UNK -0.0590 7 F -0.6370 -8.9000 -4.0470 F 1 UNK -0.2055 8 H -0.0503 -4.7223 -1.0727 H 1 UNK 0.0618 9 H1 0.1215 -6.9560 -0.0941 H 1 UNK 0.0618 10 H2 -0.1786 -8.9097 -1.5029 H 1 UNK 0.0646 11 H3 -0.7506 -6.4383 -4.8313 H 1 UNK 0.0646 12 H4 -0.4786 -4.4820 -3.4538 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 FDBF06801 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3910 -0.9050 1.7910 C.3 1 UNK -0.0246 2 C1 -1.3750 -1.7090 3.0930 C.3 1 UNK -0.0383 3 N -0.6830 -2.9850 2.8730 N.4 1 UNK 0.2183 4 H -1.8955 0.0248 1.9521 H 1 UNK 0.0281 5 H1 -1.9027 -1.4620 1.0341 H 1 UNK 0.0281 6 H2 -0.3860 -0.7156 1.4764 H 1 UNK 0.0281 7 H3 -2.3801 -1.8982 3.4075 H 1 UNK 0.0810 8 H4 -0.8629 -1.1518 3.8494 H 1 UNK 0.0810 9 H5 -1.1709 -3.5165 2.1519 H 1 UNK 0.1994 10 H6 -0.6724 -3.5202 3.7413 H 1 UNK 0.1994 11 H7 0.2751 -2.8049 2.5729 H 1 UNK 0.1994 @BOND 1 1 2 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 10 3 11 1 @MOLECULE FDBF06802 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1190 -0.4060 -1.0480 C.cat 1 UNK 0.3781 2 N 0.2190 -1.7060 -1.0850 N.pl3 1 UNK -0.2891 3 N1 0.1050 0.3160 -2.2170 N.pl3 1 UNK -0.1297 4 C1 -0.0860 1.7020 0.2030 C.3 1 UNK 0.0558 5 N2 0.0270 0.2420 0.1610 N.pl3 1 UNK -0.2680 6 C2 0.0410 -0.5280 1.4080 C.3 1 UNK 0.0558 7 H 0.2849 -2.1702 -1.9507 H 1 UNK 0.2547 8 H1 0.2286 -2.2230 -0.2472 H 1 UNK 0.2547 9 H2 0.1709 -0.1479 -3.0829 H 1 UNK 0.3062 10 H3 -0.0797 2.0891 -0.7945 H 1 UNK 0.0619 11 H4 0.7401 2.1081 0.7484 H 1 UNK 0.0619 12 H5 -1.0010 1.9752 0.6858 H 1 UNK 0.0619 13 H6 0.1287 -1.5703 1.1826 H 1 UNK 0.0619 14 H7 -0.8683 -0.3544 1.9446 H 1 UNK 0.0619 15 H8 0.8728 -0.2214 2.0072 H 1 UNK 0.0619 @BOND 1 3 1 2 2 2 1 1 3 1 5 1 4 5 4 1 5 5 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 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF06803 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3910 -0.9050 1.7910 C.3 1 UNK -0.0245 2 C1 -0.0860 1.7020 0.2030 C.3 1 UNK -0.0449 3 N 0.0270 0.2420 0.1610 N.4 1 UNK 0.2246 4 C2 0.0410 -0.5280 1.4080 C.3 1 UNK -0.0368 5 H -1.3805 -1.4671 2.7014 H 1 UNK 0.0281 6 H1 -1.8247 -1.4962 1.0118 H 1 UNK 0.0281 7 H2 -1.9696 -0.0154 1.9278 H 1 UNK 0.0281 8 H3 -0.0797 2.0891 -0.7945 H 1 UNK 0.0777 9 H4 0.7401 2.1081 0.7484 H 1 UNK 0.0777 10 H5 -1.0010 1.9752 0.6858 H 1 UNK 0.0777 11 H6 0.8967 0.0279 -0.3271 H 1 UNK 0.2011 12 H7 -0.8439 -0.0479 -0.2838 H 1 UNK 0.2011 13 H8 0.4747 0.0632 2.1873 H 1 UNK 0.0811 14 H9 0.6194 -1.4177 1.2711 H 1 UNK 0.0811 @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 2 9 1 9 2 10 1 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF06804 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1190 -0.4060 -1.0480 C.cat 1 UNK 0.3783 2 N 0.2190 -1.7060 -1.0850 N.pl3 1 UNK -0.2891 3 N1 0.1050 0.3160 -2.2170 N.pl3 1 UNK -0.1296 4 C1 -1.3910 -0.9050 1.7910 C.3 1 UNK -0.0341 5 C2 -0.0860 1.7020 0.2030 C.3 1 UNK 0.0560 6 N2 0.0270 0.2420 0.1610 N.pl3 1 UNK -0.2656 7 C3 0.0410 -0.5280 1.4080 C.3 1 UNK 0.0642 8 H 0.2849 -2.1702 -1.9507 H 1 UNK 0.2547 9 H1 0.2286 -2.2230 -0.2472 H 1 UNK 0.2547 10 H2 0.1709 -0.1479 -3.0829 H 1 UNK 0.3062 11 H3 -1.3805 -1.4671 2.7014 H 1 UNK 0.0260 12 H4 -1.8247 -1.4962 1.0118 H 1 UNK 0.0260 13 H5 -1.9696 -0.0154 1.9278 H 1 UNK 0.0260 14 H6 -0.0797 2.0891 -0.7945 H 1 UNK 0.0620 15 H7 0.7401 2.1081 0.7484 H 1 UNK 0.0620 16 H8 -1.0010 1.9752 0.6858 H 1 UNK 0.0620 17 H9 0.4747 0.0632 2.1873 H 1 UNK 0.0654 18 H10 0.6194 -1.4177 1.2711 H 1 UNK 0.0654 @BOND 1 3 1 2 2 2 1 1 3 1 6 1 4 6 5 1 5 6 7 1 6 7 4 1 7 2 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 7 17 1 17 7 18 1 @MOLECULE FDBF06806 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6610 -3.4420 6.8350 C.3 1 UNK -0.0030 2 C1 -0.7360 -2.5780 7.6970 C.3 1 UNK 0.1015 3 O -0.5130 -3.2540 8.9400 O.3 1 UNK -0.3665 4 C2 0.2610 -4.4470 8.7960 C.3 1 UNK 0.0667 5 C3 -0.3130 -5.3060 7.7060 C.2 1 UNK -0.0625 6 C4 -1.1650 -4.8610 6.8300 C.2 1 UNK -0.0830 7 C5 -1.3840 -1.2420 7.9550 C.2 1 UNK 0.0707 8 O1 -1.7140 -0.9370 9.0760 O.co2 1 UNK -0.5471 9 O2 -1.5940 -0.3900 6.9390 O.co2 1 UNK -0.5471 10 H -1.6704 -3.0644 5.8339 H 1 UNK 0.0336 11 H1 -2.6519 -3.4132 7.2378 H 1 UNK 0.0336 12 H2 0.1943 -2.4195 7.1927 H 1 UNK 0.0661 13 H3 0.2491 -4.9900 9.7179 H 1 UNK 0.0604 14 H4 1.2664 -4.1837 8.5416 H 1 UNK 0.0604 15 H5 -0.0182 -6.2934 7.6496 H 1 UNK 0.0592 16 H6 -1.5137 -5.5064 6.1041 H 1 UNK 0.0571 @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 5 6 2 8 7 8 ar 9 7 9 ar 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 @MOLECULE FDBF06807 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1190 -0.4060 -1.0480 C.2 1 UNK 0.0699 2 N 0.2190 -1.7060 -1.0850 N.2 1 UNK -0.2928 3 N1 0.1050 0.3160 -2.2170 N.pl3 1 UNK -0.3496 4 H 0.0504 0.0804 -0.1404 H 1 UNK 0.0988 5 H1 0.2845 -2.1702 -1.9507 H 1 UNK 0.1875 6 H2 0.1705 -0.1479 -3.0829 H 1 UNK 0.1431 7 H3 0.0295 1.2972 -2.1887 H 1 UNK 0.1431 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 2 5 1 5 3 6 1 6 3 7 1 @MOLECULE FDBF06808 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0010 1.4080 0.0460 C.ar 1 UNK -0.0616 2 C1 0.0080 0.0330 -0.0740 C.ar 1 UNK -0.0600 3 C2 1.2170 -0.6580 -0.1030 C.ar 1 UNK -0.0405 4 C3 2.4260 0.0540 -0.0090 C.ar 1 UNK 0.0337 5 C4 2.3990 1.4450 0.1120 C.ar 1 UNK -0.0405 6 C5 1.1920 2.1100 0.1390 C.ar 1 UNK -0.0600 7 N 3.6190 -0.6100 -0.0360 N.am 1 UNK -0.2814 8 C6 4.5710 -0.2150 -0.8460 C.2 1 UNK 0.2512 9 O 4.3330 0.7740 -1.7370 O.2 1 UNK -0.2697 10 C7 5.9020 -0.8500 -0.7860 C.ar 1 UNK 0.0738 11 C8 6.1610 -1.8730 0.1310 C.ar 1 UNK 0.1413 12 N1 7.3490 -2.4430 0.1800 N.ar 1 UNK -0.2428 13 C9 8.3340 -2.0690 -0.6140 C.ar 1 UNK 0.0293 14 C10 8.1590 -1.0600 -1.5440 C.ar 1 UNK -0.0428 15 C11 6.9290 -0.4330 -1.6420 C.ar 1 UNK -0.0453 16 Cl 4.9040 -2.4090 1.2020 Cl 1 UNK -0.0612 17 H -0.8969 1.9164 0.0666 H 1 UNK 0.0618 18 H1 -0.8829 -0.4833 -0.1423 H 1 UNK 0.0618 19 H2 1.2255 -1.6860 -0.1929 H 1 UNK 0.0636 20 H3 3.2820 1.9746 0.1811 H 1 UNK 0.0636 21 H4 1.1752 3.1379 0.2291 H 1 UNK 0.0618 22 H5 3.7641 -1.3855 0.5529 H 1 UNK 0.1551 23 H6 9.2507 -2.5372 -0.5400 H 1 UNK 0.0830 24 H7 8.9382 -0.7775 -2.1589 H 1 UNK 0.0633 25 H8 6.7727 0.3221 -2.3279 H 1 UNK 0.0626 @BOND 1 9 8 2 2 15 14 ar 3 15 10 ar 4 14 13 ar 5 8 10 1 6 8 7 am 7 10 11 ar 8 13 12 ar 9 3 2 ar 10 3 4 ar 11 2 1 ar 12 7 4 1 13 4 5 ar 14 1 6 ar 15 5 6 ar 16 11 12 ar 17 11 16 1 18 1 17 1 19 2 18 1 20 3 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 13 23 1 25 14 24 1 26 15 25 1 @MOLECULE FDBF06809 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.9020 -0.8500 -0.7860 C.ar 1 UNK -0.0248 2 C1 6.1610 -1.8730 0.1310 C.ar 1 UNK 0.1292 3 N 7.3490 -2.4430 0.1800 N.ar 1 UNK -0.2435 4 C2 8.3340 -2.0690 -0.6140 C.ar 1 UNK 0.0292 5 C3 8.1590 -1.0600 -1.5440 C.ar 1 UNK -0.0435 6 C4 6.9290 -0.4330 -1.6420 C.ar 1 UNK -0.0575 7 Cl 4.9040 -2.4090 1.2020 Cl 1 UNK -0.0620 8 H 4.9698 -0.4096 -0.8314 H 1 UNK 0.0648 9 H1 9.2507 -2.5372 -0.5400 H 1 UNK 0.0830 10 H2 8.9382 -0.7775 -2.1589 H 1 UNK 0.0633 11 H3 6.7727 0.3221 -2.3279 H 1 UNK 0.0619 @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 1 8 1 9 4 9 1 10 5 10 1 11 6 11 1 @MOLECULE FDBF06810 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK 0.0320 2 C1 1.3620 2.0350 0.0000 C.1 1 UNK 0.0622 3 N 2.4280 2.4290 -0.0080 N.1 1 UNK -0.1966 4 C2 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0524 5 H -0.5361 1.8803 -0.8572 H 1 UNK 0.0415 6 H1 -0.5204 1.8715 0.8898 H 1 UNK 0.0415 7 H2 0.5035 -0.3492 -0.8779 H 1 UNK 0.0239 8 H3 -1.0018 -0.3745 0.0090 H 1 UNK 0.0239 9 H4 0.5190 -0.3581 0.8693 H 1 UNK 0.0239 @BOND 1 3 2 3 2 2 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 FDBF06811 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK 0.0984 2 Br -2.3350 -0.0170 -1.6560 Br 1 UNK -0.0723 3 C1 -2.1580 0.0370 1.1600 C.1 1 UNK 0.0769 4 N -2.7180 0.4780 2.0450 N.1 1 UNK -0.1954 5 C2 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0396 6 H -1.4189 -1.6007 0.0952 H 1 UNK 0.0570 7 H1 -0.0124 1.0627 -0.0802 H 1 UNK 0.0250 8 H2 0.5291 -0.4189 -0.8316 H 1 UNK 0.0250 9 H3 0.4930 -0.2851 0.9102 H 1 UNK 0.0250 @BOND 1 2 1 1 2 5 1 1 3 1 3 1 4 3 4 3 5 1 6 1 6 5 7 1 7 5 8 1 8 5 9 1 @MOLECULE FDBF06812 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK 0.1107 2 Br -2.3350 -0.0170 -1.6560 Br 1 UNK -0.0712 3 C1 -2.1580 0.0370 1.1600 C.1 1 UNK 0.0781 4 N -2.7180 0.4780 2.0450 N.1 1 UNK -0.1954 5 C2 -1.4130 -2.0590 0.1300 C.3 1 UNK 0.0287 6 Br1 -3.2470 -2.7520 -0.0170 Br 1 UNK -0.0896 7 H -0.4292 -0.1636 0.0057 H 1 UNK 0.0581 8 H1 -0.8128 -2.4691 -0.6552 H 1 UNK 0.0403 9 H2 -1.0010 -2.3386 1.0771 H 1 UNK 0.0403 @BOND 1 2 1 1 2 6 5 1 3 1 5 1 4 1 3 1 5 3 4 3 6 1 7 1 7 5 8 1 8 5 9 1 @MOLECULE FDBF06813 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK 0.1186 2 Br -2.3350 -0.0170 -1.6560 Br 1 UNK -0.0678 3 C1 -2.1580 0.0370 1.1600 C.1 1 UNK 0.0812 4 N -2.7180 0.4780 2.0450 N.1 1 UNK -0.1951 5 C2 -1.4130 -2.0590 0.1300 C.3 1 UNK 0.0313 6 Br1 -3.2470 -2.7520 -0.0170 Br 1 UNK -0.0893 7 C3 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0360 8 H -0.8128 -2.4691 -0.6552 H 1 UNK 0.0406 9 H1 -1.0010 -2.3386 1.0771 H 1 UNK 0.0406 10 H2 0.5291 -0.4189 -0.8316 H 1 UNK 0.0253 11 H3 0.4930 -0.2851 0.9102 H 1 UNK 0.0253 12 H4 -0.0124 1.0627 -0.0803 H 1 UNK 0.0253 @BOND 1 2 1 1 2 6 5 1 3 7 1 1 4 1 5 1 5 1 3 1 6 3 4 3 7 5 8 1 8 5 9 1 9 7 10 1 10 7 11 1 11 7 12 1 @MOLECULE FDBF06814 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK 0.0232 2 C1 1.3620 2.0350 0.0000 C.1 1 UNK 0.0591 3 N 2.4280 2.4290 -0.0080 N.1 1 UNK -0.1969 4 H -0.3825 1.5005 1.0161 H 1 UNK 0.0382 5 H1 -0.0381 0.5384 -0.4012 H 1 UNK 0.0382 6 H2 -0.6404 2.1691 -0.5776 H 1 UNK 0.0382 @BOND 1 1 2 1 2 2 3 3 3 1 4 1 4 1 5 1 5 1 6 1 @MOLECULE FDBF06815 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK 0.0902 2 Br -2.3350 -0.0170 -1.6560 Br 1 UNK -0.0758 3 C1 -2.1580 0.0370 1.1600 C.1 1 UNK 0.0738 4 N -2.7180 0.4780 2.0450 N.1 1 UNK -0.1957 5 H -1.4190 -1.6007 0.0952 H 1 UNK 0.0537 6 H1 -0.4292 -0.1636 0.0054 H 1 UNK 0.0537 @BOND 1 1 3 1 2 1 2 1 3 3 4 3 4 1 5 1 5 1 6 1 @MOLECULE FDBF06816 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4940 1.8360 1.2190 C.3 1 UNK -0.0387 2 C1 3.6710 2.1850 -0.0230 C.3 1 UNK 0.0570 3 O 3.3980 3.5960 -0.0470 O.3 1 UNK -0.3757 4 C2 4.4440 4.2150 -0.8280 C.3 1 UNK 0.0605 5 C3 4.6580 3.2200 -1.9970 C.3 1 UNK 0.0406 6 C4 4.4720 1.8510 -1.2970 C.3 1 UNK -0.0123 7 Br 6.4720 3.3870 -2.7370 Br 1 UNK -0.0856 8 H 4.6936 0.7849 1.2308 H 1 UNK 0.0255 9 H1 3.9454 2.1047 2.0975 H 1 UNK 0.0255 10 H2 5.4184 2.3744 1.1972 H 1 UNK 0.0255 11 H3 2.7616 1.6222 0.0101 H 1 UNK 0.0593 12 H4 4.1342 5.1722 -1.1921 H 1 UNK 0.0571 13 H5 5.3355 4.3940 -0.2640 H 1 UNK 0.0571 14 H6 3.9964 3.3764 -2.8233 H 1 UNK 0.0441 15 H7 5.4192 1.4201 -1.0479 H 1 UNK 0.0301 16 H8 3.9746 1.1363 -1.9189 H 1 UNK 0.0301 @BOND 1 7 5 1 2 5 6 1 3 5 4 1 4 6 2 1 5 4 3 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 4 12 1 13 4 13 1 14 5 14 1 15 6 15 1 16 6 16 1 @MOLECULE FDBF06818 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6710 2.1850 -0.0230 C.3 1 UNK 0.0488 2 O 3.3980 3.5960 -0.0470 O.3 1 UNK -0.3786 3 C1 4.4440 4.2150 -0.8280 C.3 1 UNK 0.0601 4 C2 4.6580 3.2200 -1.9970 C.3 1 UNK 0.0403 5 C3 4.4720 1.8510 -1.2970 C.3 1 UNK -0.0149 6 Br 6.4720 3.3870 -2.7370 Br 1 UNK -0.0857 7 H 2.7534 1.6347 -0.0127 H 1 UNK 0.0560 8 H1 4.2259 1.9215 0.8531 H 1 UNK 0.0560 9 H2 5.3382 4.3253 -0.2508 H 1 UNK 0.0571 10 H3 4.1897 5.2000 -1.1597 H 1 UNK 0.0571 11 H4 3.9964 3.3764 -2.8233 H 1 UNK 0.0441 12 H5 3.9264 1.1757 -1.9225 H 1 UNK 0.0299 13 H6 5.4034 1.3702 -1.0819 H 1 UNK 0.0299 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 7 1 7 1 8 1 8 1 9 3 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 5 13 1 @MOLECULE FDBF06819 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -2.5240 -2.7050 C.ar 1 UNK 0.0342 2 C1 2.9830 -2.4930 -2.7470 C.ar 1 UNK 0.0442 3 N 3.6210 -2.8630 -3.8420 N.ar 1 UNK -0.1800 4 C2 2.9430 -3.2600 -4.9290 C.ar 1 UNK 0.3699 5 N1 1.5680 -3.2960 -4.9200 N.ar 1 UNK -0.1785 6 C3 0.8850 -2.9240 -3.7990 C.ar 1 UNK 0.1864 7 N2 3.5980 -3.6190 -6.0110 N.pl3 1 UNK -0.2883 8 C4 -0.6210 -2.9590 -3.7780 C.3 1 UNK 0.0211 9 C5 0.8420 -2.1080 -1.4560 C.3 1 UNK -0.0324 10 H 3.5164 -2.1806 -1.9206 H 1 UNK 0.0837 11 H1 1.0774 -3.5898 -5.7214 H 1 UNK 0.4561 12 H2 3.1043 -3.9111 -6.8111 H 1 UNK 0.1493 13 H3 4.5822 -3.5957 -6.0211 H 1 UNK 0.1493 14 H4 -0.9831 -3.2989 -4.7258 H 1 UNK 0.0336 15 H5 -0.9979 -1.9766 -3.5836 H 1 UNK 0.0336 16 H6 -0.9516 -3.6263 -3.0097 H 1 UNK 0.0336 17 H7 -0.2124 -2.1981 -1.6145 H 1 UNK 0.0280 18 H8 1.0821 -1.0916 -1.2233 H 1 UNK 0.0280 19 H9 1.1357 -2.7389 -0.6432 H 1 UNK 0.0280 @BOND 1 7 4 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 1 9 1 10 2 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 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF06820 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0620 -3.5830 -6.0270 C.3 1 UNK 0.0129 2 C1 5.6040 -4.9870 -6.3030 C.3 1 UNK -0.0494 3 C2 1.5750 -2.5240 -2.7050 C.ar 1 UNK 0.0232 4 C3 2.9830 -2.4930 -2.7470 C.ar 1 UNK 0.0413 5 N 3.6210 -2.8630 -3.8420 N.ar 1 UNK -0.1800 6 C4 2.9430 -3.2600 -4.9290 C.ar 1 UNK 0.3725 7 N1 1.5680 -3.2960 -4.9200 N.ar 1 UNK -0.1786 8 C5 0.8850 -2.9240 -3.7990 C.ar 1 UNK 0.1835 9 N2 3.5980 -3.6190 -6.0110 N.pl3 1 UNK -0.2747 10 C6 -0.6210 -2.9590 -3.7780 C.3 1 UNK 0.0208 11 H 5.3939 -2.9154 -6.7944 H 1 UNK 0.0461 12 H1 5.4207 -3.2425 -5.0782 H 1 UNK 0.0461 13 H2 5.2454 -5.3276 -7.2518 H 1 UNK 0.0245 14 H3 5.2720 -5.6547 -5.5356 H 1 UNK 0.0245 15 H4 6.6736 -4.9605 -6.3146 H 1 UNK 0.0245 16 H5 1.0738 -2.2441 -1.8474 H 1 UNK 0.0695 17 H6 3.5164 -2.1806 -1.9206 H 1 UNK 0.0834 18 H7 1.0774 -3.5898 -5.7214 H 1 UNK 0.4561 19 H8 3.1042 -3.9121 -6.8107 H 1 UNK 0.1531 20 H9 -0.9831 -3.2989 -4.7258 H 1 UNK 0.0336 21 H10 -0.9979 -1.9766 -3.5836 H 1 UNK 0.0336 22 H11 -0.9516 -3.6263 -3.0097 H 1 UNK 0.0336 @BOND 1 2 1 1 2 1 9 1 3 9 6 1 4 6 7 ar 5 6 5 ar 6 7 8 ar 7 5 4 ar 8 8 10 1 9 8 3 ar 10 4 3 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 4 17 1 18 7 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF06821 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0620 -3.5830 -6.0270 C.3 1 UNK 0.0129 2 C1 5.6040 -4.9870 -6.3030 C.3 1 UNK -0.0494 3 C2 1.5750 -2.5240 -2.7050 C.ar 1 UNK 0.0342 4 C3 2.9830 -2.4930 -2.7470 C.ar 1 UNK 0.0442 5 N 3.6210 -2.8630 -3.8420 N.ar 1 UNK -0.1798 6 C4 2.9430 -3.2600 -4.9290 C.ar 1 UNK 0.3725 7 N1 1.5680 -3.2960 -4.9200 N.ar 1 UNK -0.1783 8 C5 0.8850 -2.9240 -3.7990 C.ar 1 UNK 0.1864 9 N2 3.5980 -3.6190 -6.0110 N.pl3 1 UNK -0.2747 10 C6 -0.6210 -2.9590 -3.7780 C.3 1 UNK 0.0211 11 C7 0.8420 -2.1080 -1.4560 C.3 1 UNK -0.0324 12 H 5.3939 -2.9154 -6.7944 H 1 UNK 0.0461 13 H1 5.4207 -3.2425 -5.0782 H 1 UNK 0.0461 14 H2 5.2454 -5.3276 -7.2518 H 1 UNK 0.0245 15 H3 5.2720 -5.6547 -5.5356 H 1 UNK 0.0245 16 H4 6.6736 -4.9605 -6.3146 H 1 UNK 0.0245 17 H5 3.5164 -2.1806 -1.9206 H 1 UNK 0.0837 18 H6 1.0774 -3.5898 -5.7214 H 1 UNK 0.4561 19 H7 3.1042 -3.9121 -6.8107 H 1 UNK 0.1531 20 H8 -0.9831 -3.2989 -4.7258 H 1 UNK 0.0336 21 H9 -0.9979 -1.9766 -3.5836 H 1 UNK 0.0336 22 H10 -0.9516 -3.6263 -3.0097 H 1 UNK 0.0336 23 H11 -0.2124 -2.1981 -1.6145 H 1 UNK 0.0280 24 H12 1.0821 -1.0916 -1.2233 H 1 UNK 0.0280 25 H13 1.1357 -2.7389 -0.6432 H 1 UNK 0.0280 @BOND 1 2 1 1 2 1 9 1 3 9 6 1 4 6 7 ar 5 6 5 ar 6 7 8 ar 7 5 4 ar 8 8 10 1 9 8 3 ar 10 4 3 ar 11 3 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 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 FDBF06822 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6820 -2.0950 -1.6600 O.2 1 UNK -0.2489 2 C 5.0620 -3.5830 -6.0270 C.3 1 UNK 0.0550 3 C1 5.6040 -4.9870 -6.3030 C.3 1 UNK -0.0361 4 C2 1.5750 -2.5240 -2.7050 C.ar 1 UNK 0.0514 5 C3 2.9830 -2.4930 -2.7470 C.ar 1 UNK 0.3359 6 N 3.6210 -2.8630 -3.8420 N.ar 1 UNK -0.0038 7 C4 2.9430 -3.2600 -4.9290 C.ar 1 UNK 0.3672 8 N1 1.5680 -3.2960 -4.9200 N.ar 1 UNK -0.2116 9 C5 0.8850 -2.9240 -3.7990 C.ar 1 UNK 0.0718 10 N2 3.5980 -3.6190 -6.0110 N.pl3 1 UNK -0.2399 11 C6 -0.6210 -2.9590 -3.7780 C.3 1 UNK -0.0118 12 H 5.3939 -2.9154 -6.7944 H 1 UNK 0.0629 13 H1 5.4207 -3.2425 -5.0782 H 1 UNK 0.0629 14 H2 5.2454 -5.3276 -7.2518 H 1 UNK 0.0258 15 H3 5.2720 -5.6547 -5.5356 H 1 UNK 0.0258 16 H4 6.6736 -4.9605 -6.3146 H 1 UNK 0.0258 17 H5 1.0738 -2.2441 -1.8474 H 1 UNK 0.0715 18 H6 1.0774 -3.5898 -5.7214 H 1 UNK 0.2507 19 H7 3.1042 -3.9121 -6.8107 H 1 UNK 0.2442 20 H8 -0.9831 -3.2989 -4.7258 H 1 UNK 0.0304 21 H9 -0.9979 -1.9766 -3.5836 H 1 UNK 0.0304 22 H10 -0.9516 -3.6263 -3.0097 H 1 UNK 0.0304 @BOND 1 3 2 1 2 2 10 1 3 10 7 1 4 7 8 ar 5 7 6 ar 6 8 9 ar 7 6 5 ar 8 9 11 1 9 9 4 ar 10 5 4 ar 11 5 1 2 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 8 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF06823 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6820 -2.0950 -1.6600 O.2 1 UNK -0.1689 2 N 5.4130 -3.9770 -1.5630 N.3 1 UNK -0.1966 3 C 6.7690 -3.4330 -1.4520 C.3 1 UNK 0.0074 4 C1 5.1690 -5.1750 -2.3710 C.3 1 UNK 0.0074 5 S 4.1570 -3.2390 -0.7760 S.3 1 UNK -0.0147 6 O1 4.7090 -2.6430 0.3900 O.3 1 UNK -0.7102 7 O2 3.0970 -4.1840 -0.7380 O.2 1 UNK -0.1689 8 H 7.4433 -4.0365 -2.0230 H 1 UNK 0.0407 9 H1 7.0710 -3.4345 -0.4255 H 1 UNK 0.0407 10 H2 6.7830 -2.4307 -1.8264 H 1 UNK 0.0407 11 H3 6.0903 -5.5095 -2.8001 H 1 UNK 0.0407 12 H4 4.4752 -4.9433 -3.1519 H 1 UNK 0.0407 13 H5 4.7633 -5.9469 -1.7509 H 1 UNK 0.0407 @BOND 1 4 2 1 2 1 5 2 3 2 3 1 4 2 5 1 5 5 7 2 6 5 6 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 FDBF06824 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6200 -0.5950 -1.4740 C.3 1 UNK -0.0610 2 C1 1.5750 -2.5240 -2.7050 C.ar 1 UNK 0.0370 3 C2 2.9830 -2.4930 -2.7470 C.ar 1 UNK 0.0445 4 N 3.6210 -2.8630 -3.8420 N.ar 1 UNK -0.1799 5 C3 2.9430 -3.2600 -4.9290 C.ar 1 UNK 0.3699 6 N1 1.5680 -3.2960 -4.9200 N.ar 1 UNK -0.1785 7 C4 0.8850 -2.9240 -3.7990 C.ar 1 UNK 0.1866 8 N2 3.5980 -3.6190 -6.0110 N.pl3 1 UNK -0.2883 9 C5 -0.6210 -2.9590 -3.7780 C.3 1 UNK 0.0211 10 C6 0.8420 -2.1080 -1.4560 C.3 1 UNK -0.0232 11 H 0.0995 -0.3003 -0.5868 H 1 UNK 0.0233 12 H1 0.0395 -0.3299 -2.3328 H 1 UNK 0.0233 13 H2 1.5657 -0.0962 -1.5149 H 1 UNK 0.0233 14 H3 3.5164 -2.1806 -1.9206 H 1 UNK 0.0837 15 H4 1.0774 -3.5898 -5.7214 H 1 UNK 0.4561 16 H5 3.1043 -3.9111 -6.8111 H 1 UNK 0.1493 17 H6 4.5822 -3.5957 -6.0211 H 1 UNK 0.1493 18 H7 -0.9831 -3.2989 -4.7258 H 1 UNK 0.0336 19 H8 -0.9979 -1.9766 -3.5836 H 1 UNK 0.0336 20 H9 -0.9516 -3.6263 -3.0097 H 1 UNK 0.0336 21 H10 1.4224 -2.3729 -0.5971 H 1 UNK 0.0313 22 H11 -0.1040 -2.6064 -1.4154 H 1 UNK 0.0313 @BOND 1 8 5 1 2 5 6 ar 3 5 4 ar 4 6 7 ar 5 4 3 ar 6 7 9 1 7 7 2 ar 8 3 2 ar 9 2 10 1 10 1 10 1 11 1 11 1 12 1 12 1 13 1 13 1 14 3 14 1 15 6 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 FDBF06825 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6200 -0.5950 -1.4740 C.3 1 UNK -0.0491 2 C1 -0.3500 1.3350 -0.2180 C.3 1 UNK -0.0653 3 C2 -0.2300 -0.1890 -0.2680 C.3 1 UNK -0.0556 4 C3 1.5750 -2.5240 -2.7050 C.ar 1 UNK 0.0373 5 C4 2.9830 -2.4930 -2.7470 C.ar 1 UNK 0.0445 6 N 3.6210 -2.8630 -3.8420 N.ar 1 UNK -0.1799 7 C5 2.9430 -3.2600 -4.9290 C.ar 1 UNK 0.3699 8 N1 1.5680 -3.2960 -4.9200 N.ar 1 UNK -0.1785 9 C6 0.8850 -2.9240 -3.7990 C.ar 1 UNK 0.1866 10 N2 3.5980 -3.6190 -6.0110 N.pl3 1 UNK -0.2883 11 C7 -0.6210 -2.9590 -3.7780 C.3 1 UNK 0.0211 12 C8 0.8420 -2.1080 -1.4560 C.3 1 UNK -0.0204 13 H 0.1141 -0.3196 -2.3757 H 1 UNK 0.0268 14 H1 1.5652 -0.0956 -1.4281 H 1 UNK 0.0268 15 H2 -0.9444 1.6185 0.6254 H 1 UNK 0.0230 16 H3 -0.8145 1.6858 -1.1158 H 1 UNK 0.0230 17 H4 0.6249 1.7668 -0.1286 H 1 UNK 0.0230 18 H5 0.2344 -0.5398 0.6299 H 1 UNK 0.0263 19 H6 -1.2050 -0.6206 -0.3576 H 1 UNK 0.0263 20 H7 3.5164 -2.1806 -1.9206 H 1 UNK 0.0837 21 H8 1.0774 -3.5898 -5.7214 H 1 UNK 0.4561 22 H9 3.1043 -3.9111 -6.8111 H 1 UNK 0.1493 23 H10 4.5822 -3.5957 -6.0211 H 1 UNK 0.1493 24 H11 -0.9831 -3.2989 -4.7258 H 1 UNK 0.0336 25 H12 -0.9979 -1.9766 -3.5836 H 1 UNK 0.0336 26 H13 -0.9516 -3.6263 -3.0097 H 1 UNK 0.0336 27 H14 1.4224 -2.3729 -0.5971 H 1 UNK 0.0316 28 H15 -0.1040 -2.6064 -1.4154 H 1 UNK 0.0316 @BOND 1 10 7 1 2 7 8 ar 3 7 6 ar 4 8 9 ar 5 6 5 ar 6 9 11 1 7 9 4 ar 8 5 4 ar 9 4 12 1 10 1 12 1 11 1 3 1 12 3 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 3 19 1 20 5 20 1 21 8 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 FDBF06826 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.0620 -3.5830 -6.0270 C.3 1 UNK 0.0129 2 C1 5.6040 -4.9870 -6.3030 C.3 1 UNK -0.0494 3 C2 0.6200 -0.5950 -1.4740 C.3 1 UNK -0.0610 4 C3 1.5750 -2.5240 -2.7050 C.ar 1 UNK 0.0370 5 C4 2.9830 -2.4930 -2.7470 C.ar 1 UNK 0.0445 6 N 3.6210 -2.8630 -3.8420 N.ar 1 UNK -0.1798 7 C5 2.9430 -3.2600 -4.9290 C.ar 1 UNK 0.3725 8 N1 1.5680 -3.2960 -4.9200 N.ar 1 UNK -0.1783 9 C6 0.8850 -2.9240 -3.7990 C.ar 1 UNK 0.1866 10 N2 3.5980 -3.6190 -6.0110 N.pl3 1 UNK -0.2747 11 C7 -0.6210 -2.9590 -3.7780 C.3 1 UNK 0.0211 12 C8 0.8420 -2.1080 -1.4560 C.3 1 UNK -0.0232 13 H 5.3939 -2.9154 -6.7944 H 1 UNK 0.0461 14 H1 5.4207 -3.2425 -5.0782 H 1 UNK 0.0461 15 H2 5.2454 -5.3276 -7.2518 H 1 UNK 0.0245 16 H3 5.2720 -5.6547 -5.5356 H 1 UNK 0.0245 17 H4 6.6736 -4.9605 -6.3146 H 1 UNK 0.0245 18 H5 0.0995 -0.3003 -0.5868 H 1 UNK 0.0233 19 H6 0.0395 -0.3299 -2.3328 H 1 UNK 0.0233 20 H7 1.5657 -0.0962 -1.5149 H 1 UNK 0.0233 21 H8 3.5164 -2.1806 -1.9206 H 1 UNK 0.0837 22 H9 1.0774 -3.5898 -5.7214 H 1 UNK 0.4561 23 H10 3.1042 -3.9121 -6.8107 H 1 UNK 0.1531 24 H11 -0.9831 -3.2989 -4.7258 H 1 UNK 0.0336 25 H12 -0.9979 -1.9766 -3.5836 H 1 UNK 0.0336 26 H13 -0.9516 -3.6263 -3.0097 H 1 UNK 0.0336 27 H14 1.4224 -2.3729 -0.5971 H 1 UNK 0.0313 28 H15 -0.1040 -2.6064 -1.4154 H 1 UNK 0.0313 @BOND 1 2 1 1 2 1 10 1 3 10 7 1 4 7 8 ar 5 7 6 ar 6 8 9 ar 7 6 5 ar 8 9 11 1 9 9 4 ar 10 5 4 ar 11 4 12 1 12 3 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 5 21 1 22 8 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 FDBF06827 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6820 -2.0950 -1.6600 O.2 1 UNK -0.2486 2 C 5.0620 -3.5830 -6.0270 C.3 1 UNK 0.0550 3 C1 5.6040 -4.9870 -6.3030 C.3 1 UNK -0.0361 4 C2 1.5750 -2.5240 -2.7050 C.ar 1 UNK 0.0623 5 C3 2.9830 -2.4930 -2.7470 C.ar 1 UNK 0.3388 6 N 3.6210 -2.8630 -3.8420 N.ar 1 UNK -0.0035 7 C4 2.9430 -3.2600 -4.9290 C.ar 1 UNK 0.3673 8 N1 1.5680 -3.2960 -4.9200 N.ar 1 UNK -0.2114 9 C5 0.8850 -2.9240 -3.7990 C.ar 1 UNK 0.0747 10 N2 3.5980 -3.6190 -6.0110 N.pl3 1 UNK -0.2399 11 C6 -0.6210 -2.9590 -3.7780 C.3 1 UNK -0.0116 12 C7 0.8420 -2.1080 -1.4560 C.3 1 UNK -0.0305 13 H 5.3939 -2.9154 -6.7944 H 1 UNK 0.0629 14 H1 5.4207 -3.2425 -5.0782 H 1 UNK 0.0629 15 H2 5.2454 -5.3276 -7.2518 H 1 UNK 0.0258 16 H3 5.2720 -5.6547 -5.5356 H 1 UNK 0.0258 17 H4 6.6736 -4.9605 -6.3146 H 1 UNK 0.0258 18 H5 1.0774 -3.5898 -5.7214 H 1 UNK 0.2507 19 H6 3.1042 -3.9121 -6.8107 H 1 UNK 0.2442 20 H7 -0.9831 -3.2989 -4.7258 H 1 UNK 0.0304 21 H8 -0.9979 -1.9766 -3.5836 H 1 UNK 0.0304 22 H9 -0.9516 -3.6263 -3.0097 H 1 UNK 0.0304 23 H10 -0.2124 -2.1981 -1.6145 H 1 UNK 0.0281 24 H11 1.0821 -1.0916 -1.2233 H 1 UNK 0.0281 25 H12 1.1357 -2.7389 -0.6432 H 1 UNK 0.0281 @BOND 1 3 2 1 2 2 10 1 3 10 7 1 4 7 8 ar 5 7 6 ar 6 8 9 ar 7 6 5 ar 8 9 11 1 9 9 4 ar 10 5 4 ar 11 5 1 2 12 4 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 3 16 1 17 3 17 1 18 8 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 25 12 25 1 @MOLECULE FDBF06828 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.6820 -2.0950 -1.6600 O.2 1 UNK -0.2486 2 C 5.0620 -3.5830 -6.0270 C.3 1 UNK 0.0550 3 C1 5.6040 -4.9870 -6.3030 C.3 1 UNK -0.0361 4 C2 0.6200 -0.5950 -1.4740 C.3 1 UNK -0.0610 5 C3 1.5750 -2.5240 -2.7050 C.ar 1 UNK 0.0651 6 C4 2.9830 -2.4930 -2.7470 C.ar 1 UNK 0.3390 7 N 3.6210 -2.8630 -3.8420 N.ar 1 UNK -0.0035 8 C5 2.9430 -3.2600 -4.9290 C.ar 1 UNK 0.3673 9 N1 1.5680 -3.2960 -4.9200 N.ar 1 UNK -0.2114 10 C6 0.8850 -2.9240 -3.7990 C.ar 1 UNK 0.0750 11 N2 3.5980 -3.6190 -6.0110 N.pl3 1 UNK -0.2399 12 C7 -0.6210 -2.9590 -3.7780 C.3 1 UNK -0.0116 13 C8 0.8420 -2.1080 -1.4560 C.3 1 UNK -0.0213 14 H 5.3939 -2.9154 -6.7944 H 1 UNK 0.0629 15 H1 5.4207 -3.2425 -5.0782 H 1 UNK 0.0629 16 H2 5.2454 -5.3276 -7.2518 H 1 UNK 0.0258 17 H3 5.2720 -5.6547 -5.5356 H 1 UNK 0.0258 18 H4 6.6736 -4.9605 -6.3146 H 1 UNK 0.0258 19 H5 0.0995 -0.3003 -0.5868 H 1 UNK 0.0233 20 H6 0.0395 -0.3299 -2.3328 H 1 UNK 0.0233 21 H7 1.5657 -0.0962 -1.5149 H 1 UNK 0.0233 22 H8 1.0774 -3.5898 -5.7214 H 1 UNK 0.2507 23 H9 3.1042 -3.9121 -6.8107 H 1 UNK 0.2442 24 H10 -0.9831 -3.2989 -4.7258 H 1 UNK 0.0304 25 H11 -0.9979 -1.9766 -3.5836 H 1 UNK 0.0304 26 H12 -0.9516 -3.6263 -3.0097 H 1 UNK 0.0304 27 H13 1.4224 -2.3729 -0.5971 H 1 UNK 0.0314 28 H14 -0.1040 -2.6064 -1.4154 H 1 UNK 0.0314 @BOND 1 3 2 1 2 2 11 1 3 11 8 1 4 8 9 ar 5 8 7 ar 6 9 10 ar 7 7 6 ar 8 10 12 1 9 10 5 ar 10 6 5 ar 11 6 1 2 12 5 13 1 13 4 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 9 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 @MOLECULE FDBF06829 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5750 -2.5240 -2.7050 C.ar 1 UNK 0.0232 2 C1 2.9830 -2.4930 -2.7470 C.ar 1 UNK 0.0413 3 N 3.6210 -2.8630 -3.8420 N.ar 1 UNK -0.1802 4 C2 2.9430 -3.2600 -4.9290 C.ar 1 UNK 0.3699 5 N1 1.5680 -3.2960 -4.9200 N.ar 1 UNK -0.1787 6 C3 0.8850 -2.9240 -3.7990 C.ar 1 UNK 0.1835 7 N2 3.5980 -3.6190 -6.0110 N.pl3 1 UNK -0.2883 8 C4 -0.6210 -2.9590 -3.7780 C.3 1 UNK 0.0208 9 H 1.0738 -2.2441 -1.8474 H 1 UNK 0.0695 10 H1 3.5164 -2.1806 -1.9206 H 1 UNK 0.0834 11 H2 1.0774 -3.5898 -5.7214 H 1 UNK 0.4561 12 H3 4.5821 -3.5946 -6.0215 H 1 UNK 0.1493 13 H4 3.1043 -3.9122 -6.8107 H 1 UNK 0.1493 14 H5 -0.9720 -2.6348 -2.8206 H 1 UNK 0.0336 15 H6 -0.9571 -3.9581 -3.9615 H 1 UNK 0.0336 16 H7 -1.0035 -2.3090 -4.5370 H 1 UNK 0.0336 @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 6 8 1 9 1 9 1 10 2 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 FDBF06830 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2340 -3.4560 -0.0780 C.3 1 UNK -0.0126 2 S -1.1560 -5.0050 0.0870 S.3 1 UNK -0.1176 3 C1 -2.8030 -4.3800 0.1100 C.2 1 UNK 0.0514 4 N -3.0170 -3.0860 0.0150 N.2 1 UNK -0.3007 5 H 0.8147 -3.6665 -0.1077 H 1 UNK 0.0344 6 H1 -0.4472 -2.8232 0.7581 H 1 UNK 0.0344 7 H2 -0.5244 -2.9626 -0.9819 H 1 UNK 0.0344 8 H3 -3.6001 -5.0296 0.1981 H 1 UNK 0.0897 9 H4 -2.2567 -2.4662 -0.0690 H 1 UNK 0.1866 @BOND 1 1 2 1 2 4 3 2 3 2 3 1 4 1 5 1 5 1 6 1 6 1 7 1 7 3 8 1 8 4 9 1 @MOLECULE FDBF06831 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2960 -2.6090 -0.0860 C.ar 1 UNK 0.0825 2 C1 -5.1490 -3.0710 -1.0910 C.ar 1 UNK 0.0529 3 N -6.3810 -2.6150 -1.1850 N.ar 1 UNK -0.2612 4 C2 -6.8540 -1.7080 -0.3520 C.ar 1 UNK 0.0277 5 C3 -6.0700 -1.1960 0.6670 C.ar 1 UNK -0.0416 6 C4 -4.7700 -1.6450 0.8130 C.ar 1 UNK -0.0334 7 C5 -0.2340 -3.4560 -0.0780 C.3 1 UNK -0.0126 8 S -1.1560 -5.0050 0.0870 S.3 1 UNK -0.1169 9 C6 -2.8030 -4.3800 0.1100 C.2 1 UNK 0.0610 10 N1 -3.0170 -3.0860 0.0150 N.2 1 UNK -0.2473 11 H -4.8111 -3.7754 -1.7653 H 1 UNK 0.0851 12 H1 -7.8245 -1.3748 -0.4620 H 1 UNK 0.0829 13 H2 -6.4516 -0.4862 1.3116 H 1 UNK 0.0633 14 H3 -4.1649 -1.2793 1.5648 H 1 UNK 0.0640 15 H4 0.8147 -3.6665 -0.1077 H 1 UNK 0.0344 16 H5 -0.4472 -2.8232 0.7581 H 1 UNK 0.0344 17 H6 -0.5244 -2.9626 -0.9819 H 1 UNK 0.0344 18 H7 -3.6001 -5.0296 0.1981 H 1 UNK 0.0904 @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 7 8 1 8 10 9 2 9 8 9 1 10 5 6 ar 11 2 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 @MOLECULE FDBF06832 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2650 -3.7570 -0.1200 C.3 1 UNK -0.0558 2 C1 -0.2340 -3.4560 -0.0780 C.3 1 UNK -0.0037 3 S -1.1560 -5.0050 0.0870 S.3 1 UNK -0.1145 4 C2 -2.8030 -4.3800 0.1100 C.2 1 UNK 0.0516 5 N -3.0170 -3.0860 0.0150 N.2 1 UNK -0.3007 6 H 1.8100 -2.8414 -0.2175 H 1 UNK 0.0238 7 H1 1.4784 -4.3899 -0.9559 H 1 UNK 0.0238 8 H2 1.5552 -4.2503 0.7841 H 1 UNK 0.0238 9 H3 -0.5242 -2.9627 -0.9821 H 1 UNK 0.0377 10 H4 -0.4474 -2.8231 0.7579 H 1 UNK 0.0377 11 H5 -3.6001 -5.0296 0.1981 H 1 UNK 0.0897 12 H6 -2.2567 -2.4662 -0.0690 H 1 UNK 0.1866 @BOND 1 1 2 1 2 2 3 1 3 5 4 2 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 4 11 1 11 5 12 1 @MOLECULE FDBF06833 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2960 -2.6090 -0.0860 C.ar 1 UNK 0.0825 2 C1 -5.1490 -3.0710 -1.0910 C.ar 1 UNK 0.0529 3 N -6.3810 -2.6150 -1.1850 N.ar 1 UNK -0.2612 4 C2 -6.8540 -1.7080 -0.3520 C.ar 1 UNK 0.0277 5 C3 -6.0700 -1.1960 0.6670 C.ar 1 UNK -0.0416 6 C4 -4.7700 -1.6450 0.8130 C.ar 1 UNK -0.0334 7 C5 1.2650 -3.7570 -0.1200 C.3 1 UNK -0.0558 8 C6 -0.2340 -3.4560 -0.0780 C.3 1 UNK -0.0037 9 S -1.1560 -5.0050 0.0870 S.3 1 UNK -0.1138 10 C7 -2.8030 -4.3800 0.1100 C.2 1 UNK 0.0612 11 N1 -3.0170 -3.0860 0.0150 N.2 1 UNK -0.2473 12 H -4.8111 -3.7754 -1.7653 H 1 UNK 0.0851 13 H1 -7.8245 -1.3748 -0.4620 H 1 UNK 0.0829 14 H2 -6.4516 -0.4862 1.3116 H 1 UNK 0.0633 15 H3 -4.1649 -1.2793 1.5648 H 1 UNK 0.0640 16 H4 1.8100 -2.8414 -0.2175 H 1 UNK 0.0238 17 H5 1.4784 -4.3899 -0.9559 H 1 UNK 0.0238 18 H6 1.5552 -4.2503 0.7841 H 1 UNK 0.0238 19 H7 -0.5242 -2.9627 -0.9821 H 1 UNK 0.0377 20 H8 -0.4474 -2.8231 0.7579 H 1 UNK 0.0377 21 H9 -3.6001 -5.0296 0.1981 H 1 UNK 0.0904 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 4 5 ar 5 7 8 1 6 1 11 1 7 1 6 ar 8 8 9 1 9 11 10 2 10 9 10 1 11 5 6 ar 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 8 19 1 20 8 20 1 21 10 21 1 @MOLECULE FDBF06834 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2960 -2.6090 -0.0860 C.ar 1 UNK -0.0436 2 C1 -5.1490 -3.0710 -1.0910 C.ar 1 UNK 0.0276 3 N -6.3810 -2.6150 -1.1850 N.ar 1 UNK -0.2633 4 C2 -6.8540 -1.7080 -0.3520 C.ar 1 UNK 0.0276 5 C3 -6.0700 -1.1960 0.6670 C.ar 1 UNK -0.0436 6 C4 -4.7700 -1.6450 0.8130 C.ar 1 UNK -0.0589 7 H -3.3330 -2.9717 -0.0072 H 1 UNK 0.0633 8 H1 -4.8111 -3.7754 -1.7653 H 1 UNK 0.0829 9 H2 -7.8245 -1.3748 -0.4620 H 1 UNK 0.0829 10 H3 -6.4516 -0.4862 1.3116 H 1 UNK 0.0633 11 H4 -4.1649 -1.2793 1.5648 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 4 9 1 10 5 10 1 11 6 11 1 @MOLECULE FDBF06835 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.0760 -3.1790 0.0140 S.3 1 UNK -0.1437 2 C 4.6640 -3.2670 -1.6990 C.3 1 UNK 0.1504 3 Cl 3.2540 -3.4140 -2.8120 Cl 1 UNK -0.0929 4 Cl1 5.5880 -1.7700 -2.0950 Cl 1 UNK -0.0929 5 H 3.3791 -4.3081 0.3126 H 1 UNK 0.1042 6 H1 5.2997 -4.1199 -1.8141 H 1 UNK 0.0748 @BOND 1 3 2 1 2 4 2 1 3 2 1 1 4 1 5 1 5 2 6 1 @MOLECULE FDBF06836 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5740 -4.4860 -1.8640 C.3 1 UNK 0.1374 2 Cl 4.6500 -5.9830 -1.4680 Cl 1 UNK -0.1018 3 Cl1 6.1590 -4.5740 -3.5670 Cl 1 UNK -0.1018 4 C1 4.6640 -3.2670 -1.6990 C.3 1 UNK 0.1374 5 Cl2 3.2540 -3.4140 -2.8120 Cl 1 UNK -0.1018 6 Cl3 5.5880 -1.7700 -2.0950 Cl 1 UNK -0.1018 7 H 6.4113 -4.3979 -1.2037 H 1 UNK 0.0661 8 H1 4.3166 -3.2156 -0.6883 H 1 UNK 0.0661 @BOND 1 3 1 1 2 5 4 1 3 6 4 1 4 1 4 1 5 1 2 1 6 1 7 1 7 4 8 1 @MOLECULE FDBF06837 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5100 0.0100 C.2 1 UNK -0.0872 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0229 3 C2 1.3800 -0.4230 -0.4660 C.3 1 UNK 0.0507 4 C3 2.3910 0.2900 0.4840 C.3 1 UNK 0.0507 5 C4 2.4620 1.7280 0.0140 C.3 1 UNK -0.0229 6 C5 1.0430 2.2580 0.0040 C.2 1 UNK -0.0872 7 C6 3.5950 -0.5810 0.2880 C.2 1 UNK 0.2233 8 N 3.1230 -1.8240 0.0120 N.am 1 UNK -0.2559 9 C7 1.7930 -1.8500 -0.2660 C.2 1 UNK 0.2233 10 O 1.0840 -2.8300 -0.3390 O.2 1 UNK -0.2751 11 O1 4.7570 -0.2430 0.3610 O.2 1 UNK -0.2751 12 H -0.9372 1.9790 0.0210 H 1 UNK 0.0569 13 H1 -0.7437 -0.3783 -0.6678 H 1 UNK 0.0315 14 H2 -0.2072 -0.3950 0.9758 H 1 UNK 0.0315 15 H3 1.3663 -0.2056 -1.5136 H 1 UNK 0.0405 16 H4 2.1896 0.3785 1.5311 H 1 UNK 0.0405 17 H5 2.8787 1.7732 -0.9705 H 1 UNK 0.0315 18 H6 3.0844 2.3117 0.6596 H 1 UNK 0.0315 19 H7 0.9110 3.2814 -0.0084 H 1 UNK 0.0569 20 H8 3.6898 -2.6290 0.0132 H 1 UNK 0.1575 @BOND 1 1 2 1 2 1 6 2 3 2 3 1 4 3 4 1 5 3 9 1 6 4 5 1 7 4 7 1 8 5 6 1 9 7 8 am 10 7 11 2 11 8 9 am 12 9 10 2 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 8 20 1 @MOLECULE FDBF06838 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6640 -3.2670 -1.6990 C.3 1 UNK 0.0970 2 Cl 3.2540 -3.4140 -2.8120 Cl 1 UNK -0.1083 3 Cl1 5.5880 -1.7700 -2.0950 Cl 1 UNK -0.1083 4 H 5.2999 -4.1198 -1.8143 H 1 UNK 0.0597 5 H1 4.3169 -3.2153 -0.6882 H 1 UNK 0.0597 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF06839 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.6640 -3.2670 -1.6990 C.3 1 UNK 0.1805 2 Cl 5.5880 -1.7700 -2.0950 Cl 1 UNK -0.0870 3 Cl1 5.7360 -4.7040 -1.8930 Cl 1 UNK -0.0870 4 Cl2 3.2540 -3.4140 -2.8120 Cl 1 UNK -0.0870 5 H 4.3167 -3.2154 -0.6882 H 1 UNK 0.0806 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF06840 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9100 -2.7940 0.0150 C.3 1 UNK -0.0429 2 N -3.4710 -2.5260 -1.3160 N.4 1 UNK 0.2363 3 C1 -4.9030 -2.2080 -1.2300 C.3 1 UNK -0.0081 4 C2 -5.4320 -1.8780 -2.6280 C.3 1 UNK 0.0877 5 O -5.1750 -2.9800 -3.5020 O.3 1 UNK -0.3693 6 C3 -3.7890 -3.3180 -3.6100 C.3 1 UNK 0.0877 7 C4 -3.2430 -3.6620 -2.2220 C.3 1 UNK -0.0081 8 H -1.8686 -3.0222 -0.0762 H 1 UNK 0.0778 9 H1 -3.4199 -3.6248 0.4563 H 1 UNK 0.0778 10 H2 -3.0329 -1.9302 0.6344 H 1 UNK 0.0778 11 H3 -2.9891 -1.7130 -1.6998 H 1 UNK 0.2032 12 H4 -5.4333 -3.0500 -0.8366 H 1 UNK 0.0837 13 H5 -5.0455 -1.3665 -0.5846 H 1 UNK 0.0837 14 H6 -6.4858 -1.6991 -2.5785 H 1 UNK 0.0613 15 H7 -4.9412 -1.0030 -3.0000 H 1 UNK 0.0613 16 H8 -3.2483 -2.4862 -4.0108 H 1 UNK 0.0613 17 H9 -3.6749 -4.1608 -4.2592 H 1 UNK 0.0613 18 H10 -2.1938 -3.8606 -2.2896 H 1 UNK 0.0837 19 H11 -3.7438 -4.5287 -1.8440 H 1 UNK 0.0837 @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 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 FDBF06841 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.1320 -2.4560 -0.0000 S.3 1 UNK -0.1291 2 C -2.9100 -2.7940 0.0150 C.3 1 UNK 0.0128 3 N -3.4710 -2.5260 -1.3160 N.4 1 UNK 0.2457 4 C1 -4.9030 -2.2080 -1.2300 C.3 1 UNK -0.0070 5 C2 -5.4320 -1.8780 -2.6280 C.3 1 UNK 0.0878 6 O -5.1750 -2.9800 -3.5020 O.3 1 UNK -0.3693 7 C3 -3.7890 -3.3180 -3.6100 C.3 1 UNK 0.0878 8 C4 -3.2430 -3.6620 -2.2220 C.3 1 UNK -0.0070 9 H -0.6130 -2.7042 1.2323 H 1 UNK 0.1067 10 H1 -3.0759 -3.8193 0.2721 H 1 UNK 0.0935 11 H2 -3.3867 -2.1636 0.7363 H 1 UNK 0.0935 12 H3 -2.9891 -1.7130 -1.6998 H 1 UNK 0.2044 13 H4 -5.4333 -3.0500 -0.8366 H 1 UNK 0.0837 14 H5 -5.0455 -1.3665 -0.5846 H 1 UNK 0.0837 15 H6 -6.4858 -1.6991 -2.5785 H 1 UNK 0.0613 16 H7 -4.9412 -1.0030 -3.0000 H 1 UNK 0.0613 17 H8 -3.2483 -2.4862 -4.0108 H 1 UNK 0.0613 18 H9 -3.6749 -4.1608 -4.2592 H 1 UNK 0.0613 19 H10 -2.1938 -3.8606 -2.2896 H 1 UNK 0.0837 20 H11 -3.7438 -4.5287 -1.8440 H 1 UNK 0.0837 @BOND 1 7 6 1 2 7 8 1 3 6 5 1 4 5 4 1 5 8 3 1 6 3 4 1 7 3 2 1 8 1 2 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 18 7 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF06842 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.4710 -2.5260 -1.3160 N.4 1 UNK 0.2302 2 C -4.9030 -2.2080 -1.2300 C.3 1 UNK -0.0096 3 C1 -5.4320 -1.8780 -2.6280 C.3 1 UNK 0.0877 4 O -5.1750 -2.9800 -3.5020 O.3 1 UNK -0.3693 5 C2 -3.7890 -3.3180 -3.6100 C.3 1 UNK 0.0877 6 C3 -3.2430 -3.6620 -2.2220 C.3 1 UNK -0.0096 7 H -3.1248 -2.7645 -0.3867 H 1 UNK 0.2015 8 H1 -2.9761 -1.7120 -1.6805 H 1 UNK 0.2015 9 H2 -5.0441 -1.3651 -0.5862 H 1 UNK 0.0836 10 H3 -5.4340 -3.0486 -0.8347 H 1 UNK 0.0836 11 H4 -4.9389 -1.0042 -2.9998 H 1 UNK 0.0613 12 H5 -6.4854 -1.6967 -2.5794 H 1 UNK 0.0613 13 H6 -3.2483 -2.4862 -4.0108 H 1 UNK 0.0613 14 H7 -3.6749 -4.1608 -4.2592 H 1 UNK 0.0613 15 H8 -3.7462 -4.5274 -1.8441 H 1 UNK 0.0836 16 H9 -2.1942 -3.8631 -2.2886 H 1 UNK 0.0836 @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 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 @MOLECULE FDBF06844 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5490 0.0110 C.1 1 UNK -0.0460 2 S 0.0020 -0.0040 0.0020 S.3 1 UNK -0.0930 3 S1 -0.0400 3.1030 0.0190 S.3 1 UNK -0.0930 4 H 0.7097 -0.4416 -1.0738 H 1 UNK 0.1160 5 H1 0.8908 3.5644 0.8966 H 1 UNK 0.1160 @BOND 1 1 2 3 2 1 3 1 3 2 4 1 4 3 5 1 @MOLECULE FDBF06845 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0510 1.4730 0.1590 C.3 1 UNK -0.0642 2 C1 0.0640 -0.0540 0.0700 C.3 1 UNK -0.0388 3 C2 0.7030 -0.4820 -1.2520 C.3 1 UNK 0.0845 4 C3 -0.2060 -1.1330 -2.2970 C.3 1 UNK 0.1361 5 C4 0.8100 -1.9830 -1.5310 C.3 1 UNK 0.0067 6 Cl -1.9470 -1.3350 -1.8770 Cl 1 UNK -0.0995 7 Cl1 0.1400 -0.7850 -4.0320 Cl 1 UNK -0.0995 8 C5 1.8170 0.4000 -1.7510 C.2 1 UNK 0.2199 9 N 2.5050 1.1050 -0.9170 N.am 1 UNK -0.3288 10 O 2.0970 0.4530 -3.0700 O.2 1 UNK -0.2753 11 C6 0.2700 -2.9400 -0.4670 C.3 1 UNK -0.0586 12 H -0.3960 1.7726 1.0838 H 1 UNK 0.0230 13 H1 -0.5145 1.8730 -0.6565 H 1 UNK 0.0230 14 H2 1.0544 1.8416 0.1120 H 1 UNK 0.0230 15 H3 0.6295 -0.4540 0.8855 H 1 UNK 0.0274 16 H4 -0.9394 -0.4227 0.1171 H 1 UNK 0.0274 17 H5 1.6026 -2.6470 -1.8062 H 1 UNK 0.0338 18 H6 3.2332 1.6816 -1.2433 H 1 UNK 0.1449 19 H7 2.3015 1.0662 0.0455 H 1 UNK 0.1449 20 H8 -0.5856 -2.5033 0.0043 H 1 UNK 0.0234 21 H9 1.0274 -3.1217 0.2667 H 1 UNK 0.0234 22 H10 -0.0095 -3.8645 -0.9276 H 1 UNK 0.0234 @BOND 1 7 4 1 2 10 8 2 3 4 6 1 4 4 5 1 5 4 3 1 6 8 3 1 7 8 9 am 8 5 3 1 9 5 11 1 10 3 2 1 11 2 1 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 9 18 1 19 9 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF06846 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7030 -0.4820 -1.2520 C.3 1 UNK 0.0737 2 C1 -0.2060 -1.1330 -2.2970 C.3 1 UNK 0.1331 3 C2 0.8100 -1.9830 -1.5310 C.3 1 UNK 0.0036 4 Cl -1.9470 -1.3350 -1.8770 Cl 1 UNK -0.0998 5 Cl1 0.1400 -0.7850 -4.0320 Cl 1 UNK -0.0998 6 C3 1.8170 0.4000 -1.7510 C.2 1 UNK 0.2193 7 N 2.5050 1.1050 -0.9170 N.am 1 UNK -0.3153 8 O 2.0970 0.4530 -3.0700 O.2 1 UNK -0.2754 9 C4 0.2700 -2.9400 -0.4670 C.3 1 UNK -0.0589 10 C5 3.6870 1.8370 -1.3780 C.3 1 UNK 0.0088 11 C6 3.4210 3.3420 -1.2920 C.3 1 UNK -0.0495 12 H 0.5457 0.1165 -0.3791 H 1 UNK 0.0427 13 H1 1.6026 -2.6470 -1.8062 H 1 UNK 0.0335 14 H2 2.2354 1.1507 0.0288 H 1 UNK 0.1487 15 H3 -0.5856 -2.5033 0.0043 H 1 UNK 0.0234 16 H4 1.0274 -3.1217 0.2667 H 1 UNK 0.0234 17 H5 -0.0095 -3.8645 -0.9276 H 1 UNK 0.0234 18 H6 4.5245 1.5870 -0.7608 H 1 UNK 0.0459 19 H7 3.8989 1.5697 -2.3922 H 1 UNK 0.0459 20 H8 3.2091 3.6094 -0.2778 H 1 UNK 0.0245 21 H9 2.5835 3.5920 -1.9092 H 1 UNK 0.0245 22 H10 4.2845 3.8766 -1.6288 H 1 UNK 0.0245 @BOND 1 5 2 1 2 8 6 2 3 2 4 1 4 2 3 1 5 2 1 1 6 6 1 1 7 6 7 am 8 3 1 1 9 3 9 1 10 10 11 1 11 10 7 1 12 1 12 1 13 3 13 1 14 7 14 1 15 9 15 1 16 9 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 FDBF06847 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0510 1.4730 0.1590 C.3 1 UNK -0.0642 2 C1 0.0640 -0.0540 0.0700 C.3 1 UNK -0.0388 3 C2 0.7030 -0.4820 -1.2520 C.3 1 UNK 0.0847 4 C3 -0.2060 -1.1330 -2.2970 C.3 1 UNK 0.1361 5 C4 0.8100 -1.9830 -1.5310 C.3 1 UNK 0.0067 6 Cl -1.9470 -1.3350 -1.8770 Cl 1 UNK -0.0995 7 Cl1 0.1400 -0.7850 -4.0320 Cl 1 UNK -0.0995 8 C5 1.8170 0.4000 -1.7510 C.2 1 UNK 0.2224 9 N 2.5050 1.1050 -0.9170 N.am 1 UNK -0.3150 10 O 2.0970 0.4530 -3.0700 O.2 1 UNK -0.2751 11 C6 0.2700 -2.9400 -0.4670 C.3 1 UNK -0.0586 12 C7 3.6870 1.8370 -1.3780 C.3 1 UNK 0.0088 13 C8 3.4210 3.3420 -1.2920 C.3 1 UNK -0.0495 14 H -0.3960 1.7726 1.0838 H 1 UNK 0.0230 15 H1 -0.5145 1.8730 -0.6565 H 1 UNK 0.0230 16 H2 1.0544 1.8416 0.1120 H 1 UNK 0.0230 17 H3 0.6295 -0.4540 0.8855 H 1 UNK 0.0274 18 H4 -0.9394 -0.4227 0.1171 H 1 UNK 0.0274 19 H5 1.6026 -2.6470 -1.8062 H 1 UNK 0.0338 20 H6 2.2354 1.1507 0.0288 H 1 UNK 0.1487 21 H7 -0.5856 -2.5033 0.0043 H 1 UNK 0.0234 22 H8 1.0274 -3.1217 0.2667 H 1 UNK 0.0234 23 H9 -0.0095 -3.8645 -0.9276 H 1 UNK 0.0234 24 H10 4.5245 1.5870 -0.7608 H 1 UNK 0.0459 25 H11 3.8989 1.5697 -2.3922 H 1 UNK 0.0459 26 H12 3.2091 3.6094 -0.2778 H 1 UNK 0.0245 27 H13 2.5835 3.5920 -1.9092 H 1 UNK 0.0245 28 H14 4.2845 3.8766 -1.6288 H 1 UNK 0.0245 @BOND 1 7 4 1 2 10 8 2 3 4 6 1 4 4 5 1 5 4 3 1 6 8 3 1 7 8 9 am 8 5 3 1 9 5 11 1 10 12 13 1 11 12 9 1 12 3 2 1 13 2 1 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 9 20 1 21 11 21 1 22 11 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 FDBF06848 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7030 -0.4820 -1.2520 C.3 1 UNK 0.0735 2 C1 -0.2060 -1.1330 -2.2970 C.3 1 UNK 0.1331 3 C2 0.8100 -1.9830 -1.5310 C.3 1 UNK 0.0036 4 Cl -1.9470 -1.3350 -1.8770 Cl 1 UNK -0.0998 5 Cl1 0.1400 -0.7850 -4.0320 Cl 1 UNK -0.0998 6 C3 1.8170 0.4000 -1.7510 C.2 1 UNK 0.2168 7 N 2.5050 1.1050 -0.9170 N.am 1 UNK -0.3290 8 O 2.0970 0.4530 -3.0700 O.2 1 UNK -0.2756 9 C4 0.2700 -2.9400 -0.4670 C.3 1 UNK -0.0589 10 H 0.5457 0.1165 -0.3791 H 1 UNK 0.0427 11 H1 1.6026 -2.6470 -1.8062 H 1 UNK 0.0335 12 H2 2.3011 1.0667 0.0454 H 1 UNK 0.1449 13 H3 3.2337 1.6811 -1.2433 H 1 UNK 0.1449 14 H4 -0.5856 -2.5033 0.0043 H 1 UNK 0.0234 15 H5 1.0274 -3.1217 0.2667 H 1 UNK 0.0234 16 H6 -0.0095 -3.8645 -0.9276 H 1 UNK 0.0234 @BOND 1 1 2 1 2 1 3 1 3 1 6 1 4 2 3 1 5 2 4 1 6 2 5 1 7 3 9 1 8 6 7 am 9 6 8 2 10 1 10 1 11 3 11 1 12 7 12 1 13 7 13 1 14 9 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF06849 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7070 -0.4900 -1.2380 C.ar 1 UNK -0.0583 2 C1 1.8420 -1.2690 -1.1250 C.ar 1 UNK -0.0199 3 C2 2.4880 -1.7220 -2.2680 C.ar 1 UNK 0.1197 4 C3 1.9980 -1.3800 -3.5190 C.ar 1 UNK -0.0090 5 C4 0.8660 -0.5950 -3.6270 C.ar 1 UNK -0.0554 6 C5 0.2210 -0.1510 -2.4870 C.ar 1 UNK -0.0613 7 O 3.6010 -2.4940 -2.1590 O.3 1 UNK -0.5065 8 C6 2.7000 -1.8640 -4.7620 C.3 1 UNK -0.0363 9 H 0.2213 -0.1607 -0.3891 H 1 UNK 0.0619 10 H1 2.2096 -1.5141 -0.1924 H 1 UNK 0.0654 11 H2 0.5018 -0.3400 -4.5583 H 1 UNK 0.0621 12 H3 -0.6248 0.4346 -2.5689 H 1 UNK 0.0618 13 H4 3.9306 -2.7240 -1.3126 H 1 UNK 0.2921 14 H5 3.5492 -2.4533 -4.4855 H 1 UNK 0.0279 15 H6 3.0223 -1.0231 -5.3399 H 1 UNK 0.0279 16 H7 2.0268 -2.4591 -5.3430 H 1 UNK 0.0279 @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 4 8 1 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 15 8 15 1 16 8 16 1 @MOLECULE FDBF06850 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3170 -0.7400 -0.0150 C.3 1 UNK -0.0426 2 C1 1.4000 -1.6150 -1.2730 C.3 1 UNK 0.0104 3 C2 2.7550 -2.2930 -1.2610 C.2 1 UNK 0.1587 4 C3 3.2430 -2.8230 0.0170 C.2 1 UNK -0.0120 5 C4 2.6300 -2.5150 1.1530 C.2 1 UNK -0.0778 6 C5 1.4190 -1.6330 1.2210 C.3 1 UNK -0.0337 7 O 3.4140 -2.3950 -2.2750 O.2 1 UNK -0.2924 8 C6 4.4500 -3.7240 0.0390 C.3 1 UNK -0.0367 9 H 0.3838 -0.2166 -0.0032 H 1 UNK 0.0272 10 H1 2.1180 -0.0306 -0.0151 H 1 UNK 0.0272 11 H2 1.3020 -1.0078 -2.1486 H 1 UNK 0.0345 12 H3 0.6133 -2.3402 -1.2828 H 1 UNK 0.0345 13 H4 3.0052 -2.9016 2.0332 H 1 UNK 0.0576 14 H5 0.5438 -2.2456 1.2824 H 1 UNK 0.0308 15 H6 1.5027 -1.0078 2.0853 H 1 UNK 0.0308 16 H7 4.8103 -3.8620 -0.9590 H 1 UNK 0.0278 17 H8 4.1798 -4.6721 0.4549 H 1 UNK 0.0278 18 H9 5.2172 -3.2779 0.6367 H 1 UNK 0.0278 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 7 2 6 4 5 2 7 4 8 1 8 5 6 1 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 5 13 1 14 6 14 1 15 6 15 1 16 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF06851 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2100 -0.6560 -0.1360 C.ar 1 UNK -0.0396 2 C1 0.0060 -0.0220 0.1390 C.ar 1 UNK 0.0260 3 C2 -0.0010 1.3070 0.5420 C.ar 1 UNK -0.0213 4 C3 1.1910 1.9950 0.6690 C.ar 1 UNK 0.0610 5 C4 2.3910 1.3600 0.3940 C.ar 1 UNK 0.0594 6 C5 2.3990 0.0370 -0.0090 C.ar 1 UNK -0.0402 7 Cl 3.8860 2.2270 0.5540 Cl 1 UNK -0.0820 8 Cl1 1.1840 3.6560 1.1740 Cl 1 UNK -0.0820 9 N -1.1980 -0.7200 0.0100 N.pl3 1 UNK -0.3579 10 H 1.2172 -1.6437 -0.4349 H 1 UNK 0.0636 11 H1 -0.8950 1.7802 0.7464 H 1 UNK 0.0651 12 H2 3.2941 -0.4334 -0.2152 H 1 UNK 0.0633 13 H3 -1.1926 -1.6621 -0.2757 H 1 UNK 0.1423 14 H4 -2.0514 -0.2695 0.2048 H 1 UNK 0.1423 @BOND 1 1 6 ar 2 1 2 ar 3 6 5 ar 4 9 2 1 5 2 3 ar 6 5 7 1 7 5 4 ar 8 3 4 ar 9 4 8 1 10 1 10 1 11 3 11 1 12 6 12 1 13 9 13 1 14 9 14 1 @MOLECULE FDBF06852 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4730 -0.0110 0.1370 C.3 1 UNK -0.0180 2 C1 -3.4310 -0.4840 -0.9590 C.3 1 UNK 0.1879 3 Cl -3.7090 -2.2570 -0.7900 Cl 1 UNK -0.0837 4 Cl1 -5.0010 0.3890 -0.8030 Cl 1 UNK -0.0837 5 Cl2 -2.7100 -0.1410 -2.5760 Cl 1 UNK -0.0837 6 H -2.3080 1.0414 0.0367 H 1 UNK 0.0270 7 H1 -1.5412 -0.5286 0.0440 H 1 UNK 0.0270 8 H2 -2.9001 -0.2152 1.0966 H 1 UNK 0.0270 @BOND 1 5 2 1 2 2 4 1 3 2 3 1 4 2 1 1 5 1 6 1 6 1 7 1 7 1 8 1 @MOLECULE FDBF06853 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.0590 -0.2900 1.4500 N.2 1 UNK -0.2610 2 C -3.2910 0.6780 2.2720 C.2 1 UNK 0.1680 3 O -3.8310 0.4210 3.4810 O.2 1 UNK -0.4979 4 C1 -2.4730 -0.0110 0.1370 C.3 1 UNK 0.0314 5 H -3.0633 1.6483 2.0042 H 1 UNK 0.1244 6 H1 -4.0377 -0.4600 3.7241 H 1 UNK 0.2931 7 H2 -2.3539 -0.9274 -0.4024 H 1 UNK 0.0473 8 H3 -1.5181 0.4546 0.2643 H 1 UNK 0.0473 9 H4 -3.1189 0.6436 -0.4100 H 1 UNK 0.0473 @BOND 1 4 1 1 2 1 2 2 3 2 3 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF06854 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4730 -0.0110 0.1370 C.3 1 UNK -0.0024 2 C1 1.2100 -0.6560 -0.1360 C.ar 1 UNK -0.0394 3 C2 0.0060 -0.0220 0.1390 C.ar 1 UNK 0.0283 4 C3 -0.0010 1.3070 0.5420 C.ar 1 UNK -0.0211 5 C4 1.1910 1.9950 0.6690 C.ar 1 UNK 0.0610 6 C5 2.3910 1.3600 0.3940 C.ar 1 UNK 0.0594 7 C6 2.3990 0.0370 -0.0090 C.ar 1 UNK -0.0402 8 Cl 3.8860 2.2270 0.5540 Cl 1 UNK -0.0820 9 Cl1 1.1840 3.6560 1.1740 Cl 1 UNK -0.0820 10 N -1.1980 -0.7200 0.0100 N.pl3 1 UNK -0.3469 11 H -3.2797 -0.7023 0.0099 H 1 UNK 0.0425 12 H1 -2.5341 0.7501 -0.6126 H 1 UNK 0.0425 13 H2 -2.5368 0.4372 1.1065 H 1 UNK 0.0425 14 H3 1.2172 -1.6437 -0.4349 H 1 UNK 0.0636 15 H4 -0.8950 1.7802 0.7464 H 1 UNK 0.0651 16 H5 3.2941 -0.4334 -0.2152 H 1 UNK 0.0633 17 H6 -1.1889 -1.6885 -0.1663 H 1 UNK 0.1457 @BOND 1 2 7 ar 2 2 3 ar 3 7 6 ar 4 10 1 1 5 10 3 1 6 3 4 ar 7 6 8 1 8 6 5 ar 9 4 5 ar 10 5 9 1 11 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 4 15 1 16 7 16 1 17 10 17 1 @MOLECULE FDBF06855 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4730 -0.0110 0.1370 C.3 1 UNK 0.0125 2 C1 -3.4310 -0.4840 -0.9590 C.3 1 UNK 0.2295 3 Cl -3.7090 -2.2570 -0.7900 Cl 1 UNK -0.0777 4 Cl1 -5.0010 0.3890 -0.8030 Cl 1 UNK -0.0777 5 Cl2 -2.7100 -0.1410 -2.5760 Cl 1 UNK -0.0777 6 N -1.1980 -0.7200 0.0100 N.4 1 UNK 0.2215 7 H -2.9004 -0.2147 1.0966 H 1 UNK 0.0855 8 H1 -2.3076 1.0413 0.0364 H 1 UNK 0.0855 9 H2 -1.3558 -1.7232 0.1059 H 1 UNK 0.1996 10 H3 -0.5595 -0.4049 0.7404 H 1 UNK 0.1996 11 H4 -0.7906 -0.5258 -0.9047 H 1 UNK 0.1996 @BOND 1 5 2 1 2 2 4 1 3 2 3 1 4 2 1 1 5 6 1 1 6 1 7 1 7 1 8 1 8 6 9 1 9 6 10 1 10 6 11 1 @MOLECULE FDBF06857 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.0590 -0.2900 1.4500 N.2 1 UNK -0.2534 2 C -3.2910 0.6780 2.2720 C.2 1 UNK 0.1684 3 O -3.8310 0.4210 3.4810 O.2 1 UNK -0.4979 4 C1 -2.4730 -0.0110 0.1370 C.3 1 UNK 0.0894 5 C2 -3.4310 -0.4840 -0.9590 C.3 1 UNK 0.2098 6 Cl -3.7090 -2.2570 -0.7900 Cl 1 UNK -0.0814 7 Cl1 -5.0010 0.3890 -0.8030 Cl 1 UNK -0.0814 8 Cl2 -2.7100 -0.1410 -2.5760 Cl 1 UNK -0.0814 9 H -3.0633 1.6483 2.0042 H 1 UNK 0.1244 10 H1 -4.0377 -0.4600 3.7241 H 1 UNK 0.2931 11 H2 -2.3074 1.0413 0.0364 H 1 UNK 0.0551 12 H3 -1.5411 -0.5286 0.0446 H 1 UNK 0.0551 @BOND 1 8 5 1 2 5 7 1 3 5 6 1 4 5 4 1 5 4 1 1 6 1 2 2 7 2 3 1 8 2 9 1 9 3 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF06858 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.0590 -0.2900 1.4500 N.2 1 UNK -0.2385 2 C -3.2910 0.6780 2.2720 C.2 1 UNK 0.1698 3 O -3.8310 0.4210 3.4810 O.2 1 UNK -0.4978 4 C1 -2.4730 -0.0110 0.1370 C.3 1 UNK 0.1055 5 C2 1.2100 -0.6560 -0.1360 C.ar 1 UNK -0.0393 6 C3 0.0060 -0.0220 0.1390 C.ar 1 UNK 0.0299 7 C4 -0.0010 1.3070 0.5420 C.ar 1 UNK -0.0210 8 C5 1.1910 1.9950 0.6690 C.ar 1 UNK 0.0610 9 C6 2.3910 1.3600 0.3940 C.ar 1 UNK 0.0594 10 C7 2.3990 0.0370 -0.0090 C.ar 1 UNK -0.0402 11 Cl 3.8860 2.2270 0.5540 Cl 1 UNK -0.0820 12 Cl1 1.1840 3.6560 1.1740 Cl 1 UNK -0.0820 13 N1 -1.1980 -0.7200 0.0100 N.pl3 1 UNK -0.3251 14 H -3.0633 1.6483 2.0042 H 1 UNK 0.1245 15 H1 -4.0377 -0.4600 3.7241 H 1 UNK 0.2931 16 H2 -3.1424 -0.3412 -0.6296 H 1 UNK 0.0715 17 H3 -2.3070 1.0413 0.0372 H 1 UNK 0.0715 18 H4 1.2172 -1.6437 -0.4349 H 1 UNK 0.0636 19 H5 -0.8950 1.7802 0.7464 H 1 UNK 0.0651 20 H6 3.2941 -0.4334 -0.2152 H 1 UNK 0.0633 21 H7 -1.1889 -1.6885 -0.1663 H 1 UNK 0.1478 @BOND 1 5 10 ar 2 5 6 ar 3 10 9 ar 4 13 4 1 5 13 6 1 6 4 1 1 7 6 7 ar 8 9 11 1 9 9 8 ar 10 7 8 ar 11 8 12 1 12 1 2 2 13 2 3 1 14 2 14 1 15 3 15 1 16 4 16 1 17 4 17 1 18 5 18 1 19 7 19 1 20 10 20 1 21 13 21 1 @MOLECULE FDBF06860 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0220 1.7990 0.0120 C.3 1 UNK 0.3420 2 Cl 0.0020 -0.0040 0.0020 Cl 1 UNK -0.0541 3 Cl1 1.6690 2.4230 -0.0010 Cl 1 UNK -0.0541 4 Cl2 -0.8940 2.3960 -1.4490 Cl 1 UNK -0.0541 5 N -0.7080 2.2710 1.2170 N.pl3 1 UNK 0.0750 6 O -1.1530 1.4690 2.0190 O.2 1 UNK -0.1274 7 O1 -0.8340 3.4660 1.4180 O.2 1 UNK -0.1274 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 2 @MOLECULE FDBF06861 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4690 -2.3580 -2.5640 C.3 1 UNK 0.1781 2 O 1.2130 -1.5420 -3.7480 O.3 1 UNK -0.4373 3 C1 0.5810 -2.3290 -4.6340 C.2 1 UNK 0.4145 4 N 0.3900 -3.5700 -4.1710 N.am 1 UNK -0.1725 5 C2 0.8850 -3.7090 -2.9250 C.2 1 UNK 0.2694 6 O1 0.8680 -4.7070 -2.2370 O.2 1 UNK -0.2707 7 O2 0.2230 -1.9550 -5.7330 O.2 1 UNK -0.2254 8 C3 2.9720 -2.4700 -2.3030 C.3 1 UNK -0.0189 9 C4 -0.2450 -4.5930 -4.8890 C.ar 1 UNK 0.0500 10 C5 -0.2860 -5.8810 -4.3740 C.ar 1 UNK -0.0213 11 C6 -0.9170 -6.8880 -5.0820 C.ar 1 UNK 0.0441 12 C7 -1.4980 -6.6140 -6.3070 C.ar 1 UNK -0.0249 13 C8 -1.4540 -5.3310 -6.8250 C.ar 1 UNK 0.0441 14 C9 -0.8290 -4.3200 -6.1190 C.ar 1 UNK -0.0213 15 Cl -2.1840 -4.9910 -8.3630 Cl 1 UNK -0.0834 16 Cl1 -0.9750 -8.4980 -4.4350 Cl 1 UNK -0.0834 17 H 1.0413 -1.9464 -1.6738 H 1 UNK 0.0830 18 H1 3.4544 -2.8787 -3.1662 H 1 UNK 0.0270 19 H2 3.1414 -3.1106 -1.4629 H 1 UNK 0.0270 20 H3 3.3716 -1.4990 -2.0973 H 1 UNK 0.0270 21 H4 0.1539 -6.0874 -3.4636 H 1 UNK 0.0651 22 H5 -1.9650 -7.3673 -6.8357 H 1 UNK 0.0647 23 H6 -0.7965 -3.3637 -6.5055 H 1 UNK 0.0651 @BOND 1 15 13 1 2 13 12 ar 3 13 14 ar 4 12 11 ar 5 14 9 ar 6 7 3 2 7 11 16 1 8 11 10 ar 9 9 10 ar 10 9 4 1 11 3 4 am 12 3 2 1 13 4 5 am 14 2 1 1 15 5 1 1 16 5 6 2 17 1 8 1 18 1 17 1 19 8 18 1 20 8 19 1 21 8 20 1 22 10 21 1 23 12 22 1 24 14 23 1 @MOLECULE FDBF06862 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0260 1.5640 -0.0370 C.3 1 UNK -0.0306 2 C1 -0.0200 0.0340 -0.0330 C.3 1 UNK 0.0894 3 O 0.6710 -0.4510 -1.2140 O.3 1 UNK -0.4671 4 C2 0.7650 -1.7810 -1.3630 C.2 1 UNK 0.2942 5 O1 0.2860 -2.5170 -0.5320 O.2 1 UNK -0.2546 6 H -0.5354 1.9209 0.8336 H 1 UNK 0.0262 7 H1 -0.5282 1.9164 -0.9137 H 1 UNK 0.0262 8 H2 0.9814 1.9246 -0.0338 H 1 UNK 0.0262 9 H3 -1.0274 -0.3265 -0.0361 H 1 UNK 0.0694 10 H4 0.4824 -0.3181 0.8436 H 1 UNK 0.0694 11 H5 1.2459 -2.1756 -2.1865 H 1 UNK 0.1511 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 9 2 10 1 10 4 11 1 @MOLECULE FDBF06863 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4690 -2.3580 -2.5640 C.3 1 UNK 0.1776 2 O 1.2130 -1.5420 -3.7480 O.3 1 UNK -0.4376 3 C1 0.5810 -2.3290 -4.6340 C.2 1 UNK 0.4074 4 N 0.3900 -3.5700 -4.1710 N.am 1 UNK -0.2185 5 C2 0.8850 -3.7090 -2.9250 C.2 1 UNK 0.2624 6 O1 0.8680 -4.7070 -2.2370 O.2 1 UNK -0.2713 7 O2 0.2230 -1.9550 -5.7330 O.2 1 UNK -0.2260 8 C3 2.9720 -2.4700 -2.3030 C.3 1 UNK -0.0189 9 H 1.0413 -1.9464 -1.6738 H 1 UNK 0.0830 10 H1 -0.0548 -4.2889 -4.6755 H 1 UNK 0.1610 11 H2 3.4544 -2.8787 -3.1662 H 1 UNK 0.0270 12 H3 3.1414 -3.1106 -1.4629 H 1 UNK 0.0270 13 H4 3.3716 -1.4990 -2.0973 H 1 UNK 0.0270 @BOND 1 1 2 1 2 1 8 1 3 1 5 1 4 2 3 1 5 3 4 am 6 3 7 2 7 4 5 am 8 5 6 2 9 1 9 1 10 4 10 1 11 8 11 1 12 8 12 1 13 8 13 1 @MOLECULE FDBF06864 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0170 0.0090 -1.5870 C.2 1 UNK 0.1256 2 O 1.1250 0.7590 -2.5270 O.2 1 UNK -0.3005 3 C1 0.6410 2.0840 -0.2820 C.3 1 UNK -0.0536 4 C2 0.6930 0.5560 -0.2210 C.3 1 UNK 0.0176 5 C3 1.7730 0.1220 0.7720 C.3 1 UNK -0.0536 6 C4 -0.6650 0.0170 0.2350 C.3 1 UNK -0.0536 7 H 1.1466 -1.0063 -1.7191 H 1 UNK 0.1032 8 H1 -0.1143 2.3877 -0.9764 H 1 UNK 0.0239 9 H2 1.5905 2.4608 -0.6004 H 1 UNK 0.0239 10 H3 0.4104 2.4720 0.6881 H 1 UNK 0.0239 11 H4 2.7225 0.4987 0.4535 H 1 UNK 0.0239 12 H5 1.8094 -0.9465 0.8150 H 1 UNK 0.0239 13 H6 1.5424 0.5103 1.7420 H 1 UNK 0.0239 14 H7 -1.4205 0.3204 -0.4593 H 1 UNK 0.0239 15 H8 -0.8954 0.4053 1.2051 H 1 UNK 0.0239 16 H9 -0.6284 -1.0515 0.2780 H 1 UNK 0.0239 @BOND 1 2 1 2 2 1 4 1 3 3 4 1 4 4 6 1 5 4 5 1 6 1 7 1 7 3 8 1 8 3 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 @MOLECULE FDBF06866 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6960 -2.8340 -3.0380 C.ar 1 UNK 0.1169 2 C1 2.6470 -3.7540 -2.0010 C.ar 1 UNK -0.0188 3 C2 3.4130 -4.9020 -2.0600 C.ar 1 UNK -0.0399 4 C3 4.2390 -5.1280 -3.1470 C.ar 1 UNK 0.0412 5 C4 4.2950 -4.2090 -4.1790 C.ar 1 UNK -0.0399 6 C5 3.5250 -3.0630 -4.1270 C.ar 1 UNK -0.0188 7 Cl 5.2070 -6.5680 -3.2150 Cl 1 UNK -0.0835 8 O 1.9380 -1.7080 -2.9850 O.3 1 UNK -0.5068 9 H 2.0385 -3.5809 -1.1857 H 1 UNK 0.0654 10 H1 3.3693 -5.5913 -1.2932 H 1 UNK 0.0633 11 H2 4.9122 -4.3793 -4.9883 H 1 UNK 0.0633 12 H3 3.5664 -2.3778 -4.8976 H 1 UNK 0.0654 13 H4 1.9717 -1.0871 -3.6859 H 1 UNK 0.2921 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 7 4 1 5 4 3 ar 6 1 8 1 7 1 2 ar 8 3 2 ar 9 2 9 1 10 3 10 1 11 5 11 1 12 6 12 1 13 8 13 1 @MOLECULE FDBF06867 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2080 -1.4740 -1.7790 C.3 1 UNK -0.0055 2 C1 1.0170 0.0090 -1.5870 C.2 1 UNK 0.1356 3 O 1.1250 0.7590 -2.5270 O.2 1 UNK -0.2971 4 C2 0.6410 2.0840 -0.2820 C.3 1 UNK -0.0534 5 C3 0.6930 0.5560 -0.2210 C.3 1 UNK 0.0203 6 C4 1.7730 0.1220 0.7720 C.3 1 UNK -0.0534 7 C5 -0.6650 0.0170 0.2350 C.3 1 UNK -0.0534 8 H 1.4299 -1.6750 -2.8063 H 1 UNK 0.0306 9 H1 0.3118 -1.9880 -1.5005 H 1 UNK 0.0306 10 H2 2.0178 -1.8116 -1.1665 H 1 UNK 0.0306 11 H3 -0.1143 2.3877 -0.9764 H 1 UNK 0.0239 12 H4 1.5905 2.4608 -0.6004 H 1 UNK 0.0239 13 H5 0.4104 2.4720 0.6881 H 1 UNK 0.0239 14 H6 2.7225 0.4987 0.4535 H 1 UNK 0.0239 15 H7 1.8094 -0.9465 0.8150 H 1 UNK 0.0239 16 H8 1.5424 0.5103 1.7420 H 1 UNK 0.0239 17 H9 -1.4205 0.3204 -0.4593 H 1 UNK 0.0239 18 H10 -0.8954 0.4053 1.2051 H 1 UNK 0.0239 19 H11 -0.6284 -1.0515 0.2780 H 1 UNK 0.0239 @BOND 1 3 2 2 2 1 2 1 3 2 5 1 4 4 5 1 5 5 7 1 6 5 6 1 7 1 8 1 8 1 9 1 9 1 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 @MOLECULE FDBF06869 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2080 -1.4740 -1.7790 C.3 1 UNK 0.0992 2 C1 1.0170 0.0090 -1.5870 C.2 1 UNK 0.1455 3 O 1.1250 0.7590 -2.5270 O.2 1 UNK -0.2986 4 O1 1.9380 -1.7080 -2.9850 O.3 1 UNK -0.3878 5 H 1.7525 -1.8739 -0.9492 H 1 UNK 0.0633 6 H1 0.2525 -1.9515 -1.8421 H 1 UNK 0.0633 7 H2 0.7938 0.3834 -0.6516 H 1 UNK 0.1051 8 H3 2.8042 -1.2751 -2.9278 H 1 UNK 0.2100 @BOND 1 4 1 1 2 3 2 2 3 1 2 1 4 1 5 1 5 1 6 1 6 2 7 1 7 4 8 1 @MOLECULE FDBF06871 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2080 -1.4740 -1.7790 C.3 1 UNK 0.0788 2 C1 2.6960 -2.8340 -3.0380 C.ar 1 UNK 0.1202 3 C2 2.6470 -3.7540 -2.0010 C.ar 1 UNK -0.0186 4 C3 3.4130 -4.9020 -2.0600 C.ar 1 UNK -0.0399 5 C4 4.2390 -5.1280 -3.1470 C.ar 1 UNK 0.0412 6 C5 4.2950 -4.2090 -4.1790 C.ar 1 UNK -0.0399 7 C6 3.5250 -3.0630 -4.1270 C.ar 1 UNK -0.0186 8 Cl 5.2070 -6.5680 -3.2150 Cl 1 UNK -0.0835 9 O 1.9380 -1.7080 -2.9850 O.3 1 UNK -0.4951 10 H 0.6565 -0.5613 -1.8673 H 1 UNK 0.0660 11 H1 1.8900 -1.4006 -0.9578 H 1 UNK 0.0660 12 H2 0.5309 -2.2849 -1.6089 H 1 UNK 0.0660 13 H3 2.0385 -3.5809 -1.1857 H 1 UNK 0.0654 14 H4 3.3693 -5.5913 -1.2932 H 1 UNK 0.0633 15 H5 4.9122 -4.3793 -4.9883 H 1 UNK 0.0633 16 H6 3.5664 -2.3778 -4.8976 H 1 UNK 0.0654 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 8 5 1 5 5 4 ar 6 2 9 1 7 2 3 ar 8 9 1 1 9 4 3 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 FDBF06873 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2080 -1.4740 -1.7790 C.3 1 UNK 0.1028 2 C1 1.0170 0.0090 -1.5870 C.2 1 UNK 0.1637 3 O 1.1250 0.7590 -2.5270 O.2 1 UNK -0.2944 4 C2 0.6410 2.0840 -0.2820 C.3 1 UNK -0.0533 5 C3 0.6930 0.5560 -0.2210 C.3 1 UNK 0.0229 6 C4 1.7730 0.1220 0.7720 C.3 1 UNK -0.0533 7 C5 -0.6650 0.0170 0.2350 C.3 1 UNK -0.0533 8 O1 1.9380 -1.7080 -2.9850 O.3 1 UNK -0.3875 9 H 1.7525 -1.8739 -0.9492 H 1 UNK 0.0637 10 H1 0.2525 -1.9515 -1.8421 H 1 UNK 0.0637 11 H2 -0.1143 2.3877 -0.9764 H 1 UNK 0.0239 12 H3 1.5905 2.4608 -0.6004 H 1 UNK 0.0239 13 H4 0.4104 2.4720 0.6881 H 1 UNK 0.0239 14 H5 2.7225 0.4987 0.4535 H 1 UNK 0.0239 15 H6 1.8094 -0.9465 0.8150 H 1 UNK 0.0239 16 H7 1.5424 0.5103 1.7420 H 1 UNK 0.0239 17 H8 -1.4205 0.3204 -0.4593 H 1 UNK 0.0239 18 H9 -0.8954 0.4053 1.2051 H 1 UNK 0.0239 19 H10 -0.6284 -1.0515 0.2780 H 1 UNK 0.0239 20 H11 2.8042 -1.2751 -2.9278 H 1 UNK 0.2100 @BOND 1 8 1 1 2 3 2 2 3 1 2 1 4 2 5 1 5 4 5 1 6 5 7 1 7 5 6 1 8 1 9 1 9 1 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 @MOLECULE FDBF06875 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2080 -1.4740 -1.7790 C.3 1 UNK 0.1443 2 C1 1.0170 0.0090 -1.5870 C.2 1 UNK 0.1575 3 O 1.1250 0.7590 -2.5270 O.2 1 UNK -0.2974 4 C2 2.6960 -2.8340 -3.0380 C.ar 1 UNK 0.1212 5 C3 2.6470 -3.7540 -2.0010 C.ar 1 UNK -0.0185 6 C4 3.4130 -4.9020 -2.0600 C.ar 1 UNK -0.0399 7 C5 4.2390 -5.1280 -3.1470 C.ar 1 UNK 0.0412 8 C6 4.2950 -4.2090 -4.1790 C.ar 1 UNK -0.0399 9 C7 3.5250 -3.0630 -4.1270 C.ar 1 UNK -0.0185 10 Cl 5.2070 -6.5680 -3.2150 Cl 1 UNK -0.0835 11 O1 1.9380 -1.7080 -2.9850 O.3 1 UNK -0.4848 12 H 1.7525 -1.8739 -0.9492 H 1 UNK 0.0774 13 H1 0.2525 -1.9515 -1.8421 H 1 UNK 0.0774 14 H2 0.7938 0.3834 -0.6516 H 1 UNK 0.1062 15 H3 2.0385 -3.5809 -1.1857 H 1 UNK 0.0654 16 H4 3.3693 -5.5913 -1.2932 H 1 UNK 0.0633 17 H5 4.9122 -4.3793 -4.9883 H 1 UNK 0.0633 18 H6 3.5664 -2.3778 -4.8976 H 1 UNK 0.0654 @BOND 1 8 9 ar 2 8 7 ar 3 9 4 ar 4 10 7 1 5 7 6 ar 6 4 11 1 7 4 5 ar 8 11 1 1 9 3 2 2 10 6 5 ar 11 1 2 1 12 1 12 1 13 1 13 1 14 2 14 1 15 5 15 1 16 6 16 1 17 8 17 1 18 9 18 1 @MOLECULE FDBF06879 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9810 -0.3500 -1.4770 C.ar 1 UNK -0.0321 2 C1 3.2550 -0.9550 -2.4870 C.ar 1 UNK 0.0439 3 C2 3.5000 -0.6230 -3.8080 C.ar 1 UNK -0.0431 4 C3 4.4770 0.3050 -4.1170 C.ar 1 UNK -0.0604 5 C4 5.2060 0.9040 -3.1070 C.ar 1 UNK -0.0614 6 C5 4.9580 0.5770 -1.7870 C.ar 1 UNK -0.0575 7 Cl 2.0280 -2.1200 -2.0980 Cl 1 UNK -0.0833 8 C6 3.7110 -0.7070 -0.0380 C.3 1 UNK -0.0383 9 H 2.9536 -1.0680 -4.5620 H 1 UNK 0.0632 10 H1 4.6621 0.5506 -5.1021 H 1 UNK 0.0618 11 H2 5.9359 1.5958 -3.3385 H 1 UNK 0.0618 12 H3 5.5023 1.0250 -1.0332 H 1 UNK 0.0621 13 H4 2.9280 -1.4348 0.0080 H 1 UNK 0.0278 14 H5 3.4142 0.1705 0.4975 H 1 UNK 0.0278 15 H6 4.5991 -1.1102 0.4021 H 1 UNK 0.0278 @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 1 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF06885 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4440 -2.5130 -2.5050 C.2 1 UNK 0.0840 2 C1 2.8370 -2.7300 -2.4870 C.2 1 UNK 0.4815 3 O 3.4970 -3.1690 -3.5700 O.3 1 UNK -0.5180 4 C2 2.8570 -3.4110 -4.7340 C.ar 1 UNK 0.2776 5 C3 1.4680 -3.2100 -4.8250 C.ar 1 UNK 0.0740 6 C4 0.7410 -2.7380 -3.6450 C.2 1 UNK -0.0224 7 C5 0.8010 -3.4600 -6.0300 C.ar 1 UNK -0.0422 8 C6 1.5030 -3.8990 -7.1150 C.ar 1 UNK -0.0190 9 C7 2.8790 -4.1000 -7.0310 C.ar 1 UNK 0.1255 10 C8 3.5550 -3.8580 -5.8460 C.ar 1 UNK 0.0760 11 O1 3.4560 -2.5250 -1.4580 O.2 1 UNK -0.1910 12 C9 -0.7480 -2.5080 -3.6940 C.3 1 UNK -0.0384 13 O2 3.5630 -4.5370 -8.1190 O.3 1 UNK -0.5065 14 H 0.9602 -2.1843 -1.6548 H 1 UNK 0.0750 15 H1 4.4217 -3.3106 -3.5172 H 1 UNK 0.5656 16 H2 -0.2182 -3.3129 -6.0978 H 1 UNK 0.0628 17 H3 1.0113 -4.0833 -8.0034 H 1 UNK 0.0654 18 H4 4.5743 -4.0098 -5.7910 H 1 UNK 0.0746 19 H5 -1.1128 -2.7404 -4.6727 H 1 UNK 0.0278 20 H6 -0.9582 -1.4833 -3.4690 H 1 UNK 0.0278 21 H7 -1.2299 -3.1371 -2.9751 H 1 UNK 0.0278 22 H8 3.1097 -4.7019 -8.9223 H 1 UNK 0.2921 @BOND 1 13 9 1 2 8 9 ar 3 8 7 ar 4 9 10 ar 5 7 5 ar 6 10 4 ar 7 5 4 ar 8 5 6 1 9 4 3 1 10 12 6 1 11 6 1 2 12 3 2 1 13 1 2 1 14 2 11 2 15 1 14 1 16 3 15 1 17 7 16 1 18 8 17 1 19 10 18 1 20 12 19 1 21 12 20 1 22 12 21 1 23 13 22 1 @MOLECULE FDBF06886 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7390 -2.0270 -1.2650 C.3 1 UNK -0.0271 2 C1 1.4440 -2.5130 -2.5050 C.2 1 UNK 0.0948 3 C2 2.8370 -2.7300 -2.4870 C.2 1 UNK 0.4844 4 O 3.4970 -3.1690 -3.5700 O.3 1 UNK -0.5178 5 C3 2.8570 -3.4110 -4.7340 C.ar 1 UNK 0.2776 6 C4 1.4680 -3.2100 -4.8250 C.ar 1 UNK 0.0743 7 C5 0.7410 -2.7380 -3.6450 C.2 1 UNK -0.0194 8 C6 0.8010 -3.4600 -6.0300 C.ar 1 UNK -0.0422 9 C7 1.5030 -3.8990 -7.1150 C.ar 1 UNK -0.0190 10 C8 2.8790 -4.1000 -7.0310 C.ar 1 UNK 0.1255 11 C9 3.5550 -3.8580 -5.8460 C.ar 1 UNK 0.0760 12 O1 3.4560 -2.5250 -1.4580 O.2 1 UNK -0.1907 13 C10 -0.7480 -2.5080 -3.6940 C.3 1 UNK -0.0382 14 O2 3.5630 -4.5370 -8.1190 O.3 1 UNK -0.5065 15 H -0.3063 -1.9210 -1.4674 H 1 UNK 0.0282 16 H1 1.1434 -1.0805 -0.9726 H 1 UNK 0.0282 17 H2 0.8793 -2.7344 -0.4745 H 1 UNK 0.0282 18 H3 4.4217 -3.3106 -3.5172 H 1 UNK 0.5656 19 H4 -0.2182 -3.3129 -6.0978 H 1 UNK 0.0628 20 H5 1.0113 -4.0833 -8.0034 H 1 UNK 0.0654 21 H6 4.5743 -4.0098 -5.7910 H 1 UNK 0.0746 22 H7 -1.1128 -2.7404 -4.6727 H 1 UNK 0.0278 23 H8 -0.9582 -1.4833 -3.4690 H 1 UNK 0.0278 24 H9 -1.2299 -3.1371 -2.9751 H 1 UNK 0.0278 25 H10 3.1097 -4.7019 -8.9223 H 1 UNK 0.2921 @BOND 1 14 10 1 2 9 10 ar 3 9 8 ar 4 10 11 ar 5 8 6 ar 6 11 5 ar 7 6 5 ar 8 6 7 1 9 5 4 1 10 13 7 1 11 7 2 2 12 4 3 1 13 2 3 1 14 2 1 1 15 3 12 2 16 1 15 1 17 1 16 1 18 1 17 1 19 4 18 1 20 8 19 1 21 9 20 1 22 11 21 1 23 13 22 1 24 13 23 1 25 13 24 1 26 14 25 1 @MOLECULE FDBF06887 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4440 -2.5130 -2.5050 C.2 1 UNK 0.0840 2 C1 2.8370 -2.7300 -2.4870 C.2 1 UNK 0.4815 3 O 3.4970 -3.1690 -3.5700 O.3 1 UNK -0.5180 4 C2 2.8570 -3.4110 -4.7340 C.ar 1 UNK 0.2776 5 C3 1.4680 -3.2100 -4.8250 C.ar 1 UNK 0.0740 6 C4 0.7410 -2.7380 -3.6450 C.2 1 UNK -0.0224 7 C5 0.8010 -3.4600 -6.0300 C.ar 1 UNK -0.0422 8 C6 1.5030 -3.8990 -7.1150 C.ar 1 UNK -0.0188 9 C7 2.8790 -4.1000 -7.0310 C.ar 1 UNK 0.1288 10 C8 3.5550 -3.8580 -5.8460 C.ar 1 UNK 0.0763 11 O1 3.4560 -2.5250 -1.4580 O.2 1 UNK -0.1910 12 C9 -0.7480 -2.5080 -3.6940 C.3 1 UNK -0.0384 13 O2 3.5630 -4.5370 -8.1190 O.3 1 UNK -0.4948 14 C10 2.8080 -4.7690 -9.3100 C.3 1 UNK 0.0788 15 H 0.9602 -2.1843 -1.6548 H 1 UNK 0.0750 16 H1 4.4217 -3.3106 -3.5172 H 1 UNK 0.5656 17 H2 -0.2182 -3.3129 -6.0978 H 1 UNK 0.0628 18 H3 1.0113 -4.0833 -8.0034 H 1 UNK 0.0654 19 H4 4.5743 -4.0098 -5.7910 H 1 UNK 0.0746 20 H5 -1.1128 -2.7404 -4.6727 H 1 UNK 0.0278 21 H6 -0.9582 -1.4833 -3.4690 H 1 UNK 0.0278 22 H7 -1.2299 -3.1371 -2.9751 H 1 UNK 0.0278 23 H8 3.4617 -5.1080 -10.0863 H 1 UNK 0.0660 24 H9 2.3340 -3.8594 -9.6147 H 1 UNK 0.0660 25 H10 2.0630 -5.5134 -9.1207 H 1 UNK 0.0660 @BOND 1 14 13 1 2 13 9 1 3 8 9 ar 4 8 7 ar 5 9 10 ar 6 7 5 ar 7 10 4 ar 8 5 4 ar 9 5 6 1 10 4 3 1 11 12 6 1 12 6 1 2 13 3 2 1 14 1 2 1 15 2 11 2 16 1 15 1 17 3 16 1 18 7 17 1 19 8 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 FDBF06888 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4440 -2.5130 -2.5050 C.2 1 UNK 0.0840 2 C1 2.8370 -2.7300 -2.4870 C.2 1 UNK 0.4815 3 O 3.4970 -3.1690 -3.5700 O.3 1 UNK -0.5181 4 C2 2.8570 -3.4110 -4.7340 C.ar 1 UNK 0.2740 5 C3 1.4680 -3.2100 -4.8250 C.ar 1 UNK 0.0738 6 C4 0.7410 -2.7380 -3.6450 C.2 1 UNK -0.0224 7 C5 0.8010 -3.4600 -6.0300 C.ar 1 UNK -0.0456 8 C6 1.5030 -3.8990 -7.1150 C.ar 1 UNK -0.0606 9 C7 2.8790 -4.1000 -7.0310 C.ar 1 UNK -0.0531 10 C8 3.5550 -3.8580 -5.8460 C.ar 1 UNK 0.0347 11 O1 3.4560 -2.5250 -1.4580 O.2 1 UNK -0.1910 12 C9 -0.7480 -2.5080 -3.6940 C.3 1 UNK -0.0384 13 H 0.9602 -2.1843 -1.6548 H 1 UNK 0.0750 14 H1 4.4217 -3.3106 -3.5172 H 1 UNK 0.5656 15 H2 -0.2182 -3.3129 -6.0978 H 1 UNK 0.0626 16 H3 1.0113 -4.0833 -8.0034 H 1 UNK 0.0618 17 H4 3.3991 -4.4319 -7.8583 H 1 UNK 0.0620 18 H5 4.5743 -4.0098 -5.7910 H 1 UNK 0.0709 19 H6 -1.0878 -2.1667 -2.7385 H 1 UNK 0.0278 20 H7 -1.2424 -3.4239 -3.9421 H 1 UNK 0.0278 21 H8 -0.9707 -1.7701 -4.4362 H 1 UNK 0.0278 @BOND 1 1 2 1 2 1 6 2 3 2 3 1 4 2 11 2 5 3 4 1 6 4 5 ar 7 4 10 ar 8 5 6 1 9 5 7 ar 10 6 12 1 11 7 8 ar 12 8 9 ar 13 9 10 ar 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 12 19 1 21 12 20 1 22 12 21 1 @MOLECULE FDBF06889 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0020 -0.0040 0.0020 C.1 1 UNK 0.1795 2 N 0.0180 -1.1400 -0.0040 N.1 1 UNK -0.1795 3 C1 -0.0170 1.3730 0.0100 C.1 1 UNK 0.1795 4 N1 -0.0320 2.5090 0.0160 N.1 1 UNK -0.1795 @BOND 1 1 2 3 2 1 3 1 3 3 4 3 @MOLECULE FDBF06891 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0380 1.4910 -0.0390 C.3 1 UNK -0.0063 2 C1 0.0390 -0.0160 -0.0180 C.ar 1 UNK 0.1029 3 O 1.1300 -0.7930 0.0590 O.2 1 UNK -0.4644 4 C2 0.7940 -2.0880 0.0600 C.ar 1 UNK 0.1142 5 C3 -0.5620 -2.1810 -0.0280 C.ar 1 UNK 0.0773 6 C4 -1.0520 -0.7960 -0.0790 C.ar 1 UNK -0.0086 7 C5 -1.3710 -3.4160 -0.0640 C.2 1 UNK 0.2448 8 N -0.7880 -4.5780 -0.0090 N.am 1 UNK -0.3253 9 O1 -2.7190 -3.3390 -0.1540 O.2 1 UNK -0.2703 10 C6 1.7540 -3.2470 0.1380 C.3 1 UNK -0.0056 11 H 1.0444 1.8492 0.0223 H 1 UNK 0.0308 12 H1 -0.5229 1.8589 0.7946 H 1 UNK 0.0308 13 H2 -0.4082 1.8347 -0.9488 H 1 UNK 0.0308 14 H3 -2.0341 -0.4865 -0.1477 H 1 UNK 0.0659 15 H4 0.1927 -4.6341 0.0565 H 1 UNK 0.1453 16 H5 -1.3276 -5.4011 -0.0329 H 1 UNK 0.1453 17 H6 2.7560 -2.8767 0.1992 H 1 UNK 0.0308 18 H7 1.6512 -3.8548 -0.7366 H 1 UNK 0.0308 19 H8 1.5365 -3.8325 1.0068 H 1 UNK 0.0308 @BOND 1 1 2 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 5 ar 6 4 10 1 7 5 6 ar 8 5 7 1 9 7 8 am 10 7 9 2 11 1 11 1 12 1 12 1 13 1 13 1 14 6 14 1 15 8 15 1 16 8 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF06892 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5930 -5.7960 0.1130 C.3 1 UNK -0.0531 2 C1 -1.0910 -6.6210 1.3000 C.3 1 UNK -0.0531 3 C2 -1.9320 -7.8940 1.4270 C.3 1 UNK -0.0531 4 C3 -1.8070 -8.7180 0.1440 C.3 1 UNK -0.0531 5 C4 -2.3080 -7.8930 -1.0430 C.3 1 UNK -0.0531 6 C5 -1.4680 -6.6200 -1.1700 C.3 1 UNK -0.0531 7 H -1.0061 -4.9058 0.0237 H 1 UNK 0.0265 8 H1 -2.6183 -5.5331 0.2696 H 1 UNK 0.0265 9 H2 -1.1780 -6.0448 2.1974 H 1 UNK 0.0265 10 H3 -0.0657 -6.8843 1.1439 H 1 UNK 0.0265 11 H4 -2.9572 -7.6301 1.5829 H 1 UNK 0.0265 12 H5 -1.5820 -8.4713 2.2571 H 1 UNK 0.0265 13 H6 -2.3944 -9.6079 0.2330 H 1 UNK 0.0265 14 H7 -0.7817 -8.9814 -0.0122 H 1 UNK 0.0265 15 H8 -3.3333 -7.6297 -0.8870 H 1 UNK 0.0265 16 H9 -2.2204 -8.4692 -1.9403 H 1 UNK 0.0265 17 H10 -0.4428 -6.8834 -1.3262 H 1 UNK 0.0265 18 H11 -1.8186 -6.0428 -2.0000 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 FDBF06893 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9370 -0.5130 2.4430 C.3 1 UNK 0.0537 2 O 2.7800 -1.9230 2.2720 O.3 1 UNK -0.3943 3 C1 0.2780 1.9160 0.0260 C.3 1 UNK -0.0624 4 C2 0.1530 0.3940 -0.0590 C.3 1 UNK -0.0425 5 C3 0.7930 -0.2390 1.1780 C.3 1 UNK -0.0388 6 C4 2.2490 0.2210 1.2900 C.3 1 UNK 0.0411 7 C5 2.9550 -0.1000 -0.0090 C.2 1 UNK 0.1414 8 C6 2.3200 0.3600 -1.3020 C.3 1 UNK 0.0153 9 C7 0.8600 -0.1050 -1.3200 C.3 1 UNK -0.0411 10 O1 4.0000 -0.7060 -0.0130 O.2 1 UNK -0.2968 11 C8 3.0670 -0.2490 -2.4910 C.3 1 UNK -0.0557 12 H 2.4942 -0.2148 3.3703 H 1 UNK 0.0564 13 H1 3.9787 -0.2686 2.4500 H 1 UNK 0.0564 14 H2 1.8357 -2.1448 2.2656 H 1 UNK 0.2094 15 H3 -0.1694 2.3595 -0.8389 H 1 UNK 0.0232 16 H4 1.3121 2.1870 0.0712 H 1 UNK 0.0232 17 H5 -0.2213 2.2663 0.9052 H 1 UNK 0.0232 18 H6 -0.8805 0.1201 -0.1016 H 1 UNK 0.0299 19 H7 0.7613 -1.3049 1.0903 H 1 UNK 0.0275 20 H8 0.2550 0.0626 2.0523 H 1 UNK 0.0275 21 H9 2.2858 1.2735 1.4791 H 1 UNK 0.0400 22 H10 2.3675 1.4266 -1.3725 H 1 UNK 0.0375 23 H11 0.8261 -1.1741 -1.3491 H 1 UNK 0.0274 24 H12 0.3695 0.2899 -2.1851 H 1 UNK 0.0274 25 H13 3.0252 -1.3164 -2.4296 H 1 UNK 0.0236 26 H14 4.0883 0.0697 -2.4717 H 1 UNK 0.0236 27 H15 2.6097 0.0740 -3.4029 H 1 UNK 0.0236 @BOND 1 11 8 1 2 9 8 1 3 9 4 1 4 8 7 1 5 4 3 1 6 4 5 1 7 10 7 2 8 7 6 1 9 5 6 1 10 6 1 1 11 2 1 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 4 18 1 19 5 19 1 20 5 20 1 21 6 21 1 22 8 22 1 23 9 23 1 24 9 24 1 25 11 25 1 26 11 26 1 27 11 27 1 @MOLECULE FDBF06894 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0940 -0.6920 4.9310 C.3 1 UNK -0.0274 2 C1 2.9720 -2.2200 4.8980 C.3 1 UNK 0.0274 3 C2 3.6350 -2.7900 6.1250 C.2 1 UNK 0.2195 4 N 3.7040 -2.0960 7.2610 N.am 1 UNK -0.2564 5 C3 3.2190 -0.8960 7.3950 C.2 1 UNK 0.2195 6 C4 2.5230 -0.1910 6.2610 C.3 1 UNK 0.0274 7 O 4.1150 -3.9040 6.0780 O.2 1 UNK -0.2754 8 O1 3.3410 -0.2700 8.5760 O.2 1 UNK -0.2754 9 C5 2.3030 -0.0870 3.7690 C.3 1 UNK -0.0615 10 H 4.1197 -0.4019 4.8384 H 1 UNK 0.0307 11 H1 3.4530 -2.5997 4.0209 H 1 UNK 0.0361 12 H2 1.9396 -2.5006 4.8808 H 1 UNK 0.0361 13 H3 4.1438 -2.5121 8.0373 H 1 UNK 0.1575 14 H4 1.4740 -0.3980 6.3008 H 1 UNK 0.0361 15 H5 2.6782 0.8644 6.3443 H 1 UNK 0.0361 16 H6 1.2747 -0.3709 3.8515 H 1 UNK 0.0233 17 H7 2.6991 -0.4467 2.8424 H 1 UNK 0.0233 18 H8 2.3822 0.9796 3.8007 H 1 UNK 0.0233 @BOND 1 9 1 1 2 2 1 1 3 2 3 1 4 1 6 1 5 7 3 2 6 3 4 am 7 6 5 1 8 4 5 am 9 5 8 2 10 1 10 1 11 2 11 1 12 2 12 1 13 4 13 1 14 6 14 1 15 6 15 1 16 9 16 1 17 9 17 1 18 9 18 1 @MOLECULE FDBF06895 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3030 -0.0870 3.7690 C.3 1 UNK -0.0383 2 C1 2.9370 -0.5130 2.4430 C.3 1 UNK 0.0619 3 O 2.7800 -1.9230 2.2720 O.3 1 UNK -0.3914 4 C2 0.2780 1.9160 0.0260 C.3 1 UNK -0.0624 5 C3 0.1530 0.3940 -0.0590 C.3 1 UNK -0.0425 6 C4 0.7930 -0.2390 1.1780 C.3 1 UNK -0.0385 7 C5 2.2490 0.2210 1.2900 C.3 1 UNK 0.0437 8 C6 2.9550 -0.1000 -0.0090 C.2 1 UNK 0.1416 9 C7 2.3200 0.3600 -1.3020 C.3 1 UNK 0.0153 10 C8 0.8600 -0.1050 -1.3200 C.3 1 UNK -0.0411 11 O1 4.0000 -0.7060 -0.0130 O.2 1 UNK -0.2967 12 C9 3.0670 -0.2490 -2.4910 C.3 1 UNK -0.0557 13 H 2.4203 0.9688 3.8975 H 1 UNK 0.0255 14 H1 2.7840 -0.6001 4.5754 H 1 UNK 0.0255 15 H2 1.2614 -0.3318 3.7612 H 1 UNK 0.0255 16 H3 3.9786 -0.2684 2.4501 H 1 UNK 0.0597 17 H4 1.8357 -2.1448 2.2656 H 1 UNK 0.2098 18 H5 -0.1694 2.3595 -0.8389 H 1 UNK 0.0232 19 H6 1.3121 2.1870 0.0712 H 1 UNK 0.0232 20 H7 -0.2213 2.2663 0.9052 H 1 UNK 0.0232 21 H8 -0.8805 0.1201 -0.1016 H 1 UNK 0.0299 22 H9 0.7613 -1.3049 1.0903 H 1 UNK 0.0275 23 H10 0.2550 0.0626 2.0523 H 1 UNK 0.0275 24 H11 2.2858 1.2735 1.4791 H 1 UNK 0.0403 25 H12 2.3675 1.4266 -1.3725 H 1 UNK 0.0375 26 H13 0.8261 -1.1741 -1.3491 H 1 UNK 0.0274 27 H14 0.3695 0.2899 -2.1851 H 1 UNK 0.0274 28 H15 3.0252 -1.3164 -2.4296 H 1 UNK 0.0236 29 H16 4.0883 0.0697 -2.4717 H 1 UNK 0.0236 30 H17 2.6097 0.0740 -3.4029 H 1 UNK 0.0236 @BOND 1 12 9 1 2 10 9 1 3 10 5 1 4 9 8 1 5 5 4 1 6 5 6 1 7 11 8 2 8 8 7 1 9 6 7 1 10 7 2 1 11 3 2 1 12 2 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 4 19 1 20 4 20 1 21 5 21 1 22 6 22 1 23 6 23 1 24 7 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 12 28 1 29 12 29 1 30 12 30 1 @MOLECULE FDBF06896 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2780 1.9160 0.0260 C.3 1 UNK -0.0624 2 C1 0.1530 0.3940 -0.0590 C.3 1 UNK -0.0429 3 C2 0.7930 -0.2390 1.1780 C.3 1 UNK -0.0438 4 C3 2.2490 0.2210 1.2900 C.3 1 UNK 0.0063 5 C4 2.9550 -0.1000 -0.0090 C.2 1 UNK 0.1362 6 C5 2.3200 0.3600 -1.3020 C.3 1 UNK 0.0149 7 C6 0.8600 -0.1050 -1.3200 C.3 1 UNK -0.0412 8 O 4.0000 -0.7060 -0.0130 O.2 1 UNK -0.2971 9 C7 3.0670 -0.2490 -2.4910 C.3 1 UNK -0.0557 10 H -0.2165 2.2658 0.9081 H 1 UNK 0.0232 11 H1 -0.1744 2.3597 -0.8362 H 1 UNK 0.0232 12 H2 1.3123 2.1873 0.0656 H 1 UNK 0.0232 13 H3 -0.8805 0.1201 -0.1016 H 1 UNK 0.0298 14 H4 0.7613 -1.3049 1.0903 H 1 UNK 0.0272 15 H5 0.2550 0.0626 2.0523 H 1 UNK 0.0272 16 H6 2.7284 -0.2917 2.0976 H 1 UNK 0.0342 17 H7 2.2875 1.2737 1.4779 H 1 UNK 0.0342 18 H8 2.3675 1.4266 -1.3725 H 1 UNK 0.0375 19 H9 0.3697 0.2911 -2.1847 H 1 UNK 0.0274 20 H10 0.8255 -1.1740 -1.3501 H 1 UNK 0.0274 21 H11 3.0252 -1.3164 -2.4296 H 1 UNK 0.0236 22 H12 4.0883 0.0697 -2.4717 H 1 UNK 0.0236 23 H13 2.6097 0.0740 -3.4029 H 1 UNK 0.0236 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 8 2 8 6 7 1 9 6 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 6 18 1 19 7 19 1 20 7 20 1 21 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF06897 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0940 -0.6920 4.9310 C.3 1 UNK -0.0365 2 C1 2.9720 -2.2200 4.8980 C.3 1 UNK 0.0248 3 C2 3.6350 -2.7900 6.1250 C.2 1 UNK 0.2192 4 N 3.7040 -2.0960 7.2610 N.am 1 UNK -0.2564 5 C3 3.2190 -0.8960 7.3950 C.2 1 UNK 0.2192 6 C4 2.5230 -0.1910 6.2610 C.3 1 UNK 0.0248 7 O 4.1150 -3.9040 6.0780 O.2 1 UNK -0.2754 8 O1 3.3410 -0.2700 8.5760 O.2 1 UNK -0.2754 9 H 2.5426 -0.2677 4.1181 H 1 UNK 0.0274 10 H1 4.1200 -0.4026 4.8387 H 1 UNK 0.0274 11 H2 3.4530 -2.5997 4.0209 H 1 UNK 0.0358 12 H3 1.9396 -2.5006 4.8808 H 1 UNK 0.0358 13 H4 4.1438 -2.5121 8.0373 H 1 UNK 0.1575 14 H5 1.4740 -0.3980 6.3008 H 1 UNK 0.0358 15 H6 2.6782 0.8644 6.3443 H 1 UNK 0.0358 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 am 5 3 7 2 6 4 5 am 7 5 6 1 8 5 8 2 9 1 9 1 10 1 10 1 11 2 11 1 12 2 12 1 13 4 13 1 14 6 14 1 15 6 15 1 @MOLECULE FDBF06898 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0640 -2.0490 0.5730 C.2 1 UNK 0.3316 2 O 7.1010 -2.6420 0.7780 O.2 1 UNK -0.2473 3 N 5.3230 -1.6090 1.6080 N.am 1 UNK 0.0267 4 C1 5.6870 -1.9300 2.9100 C.2 1 UNK 0.3520 5 N1 5.0170 -1.4430 3.9120 N.4 1 UNK -0.1301 6 O1 3.9850 -0.5010 3.6820 O.3 1 UNK -0.2094 7 C2 6.8380 -2.8270 3.1560 C.ar 1 UNK 0.1060 8 C3 6.6440 -4.2070 3.2440 C.ar 1 UNK 0.1733 9 C4 7.7280 -5.0400 3.4690 C.ar 1 UNK 0.1593 10 C5 8.9950 -4.5050 3.6180 C.ar 1 UNK -0.0235 11 C6 9.1890 -3.1370 3.5370 C.ar 1 UNK -0.0581 12 C7 8.1200 -2.2970 3.3080 C.ar 1 UNK -0.0438 13 F 7.5460 -6.3770 3.5480 F 1 UNK -0.2025 14 F1 5.4070 -4.7290 3.0990 F 1 UNK -0.2016 15 H 5.7486 -1.8811 -0.3952 H 1 UNK 0.1588 16 H1 5.2270 -1.7290 4.8303 H 1 UNK 0.3481 17 H2 3.9091 -0.3305 2.7301 H 1 UNK 0.2712 18 H3 9.7990 -5.1286 3.7903 H 1 UNK 0.0647 19 H4 10.1369 -2.7445 3.6484 H 1 UNK 0.0619 20 H5 8.2677 -1.2773 3.2490 H 1 UNK 0.0627 @BOND 1 1 2 2 2 1 3 1 3 3 4 2 4 4 7 1 5 4 5 1 6 14 8 1 7 7 8 ar 8 7 12 ar 9 8 9 ar 10 12 11 ar 11 9 13 1 12 9 10 ar 13 11 10 ar 14 6 5 1 15 1 15 1 16 5 16 1 17 6 17 1 18 10 18 1 19 11 19 1 20 12 20 1 @MOLECULE FDBF06899 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0640 -2.0490 0.5730 C.2 1 UNK 0.2048 2 O 7.1010 -2.6420 0.7780 O.2 1 UNK -0.2792 3 N 5.3230 -1.6090 1.6080 N.am 1 UNK -0.2765 4 C1 5.6870 -1.9300 2.9100 C.2 1 UNK 0.1267 5 N1 5.0170 -1.4430 3.9120 N.2 1 UNK -0.0775 6 O1 3.9850 -0.5010 3.6820 O.2 1 UNK -0.3961 7 C2 3.3340 -0.0500 4.8720 C.3 1 UNK 0.1072 8 H 5.7486 -1.8811 -0.3952 H 1 UNK 0.1255 9 H1 4.5231 -1.0597 1.4420 H 1 UNK 0.1555 10 H2 6.4897 -2.5554 3.0817 H 1 UNK 0.1035 11 H3 2.5713 0.6554 4.6159 H 1 UNK 0.0687 12 H4 4.0503 0.4170 5.5153 H 1 UNK 0.0687 13 H5 2.8931 -0.8848 5.3756 H 1 UNK 0.0687 @BOND 1 1 2 2 2 1 3 am 3 3 4 1 4 4 5 2 5 6 5 1 6 6 7 1 7 1 8 1 8 3 9 1 9 4 10 1 10 7 11 1 11 7 12 1 12 7 13 1 @MOLECULE FDBF06901 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6040 -1.8050 -0.8420 C.3 1 UNK 0.0395 2 C1 6.0640 -2.0490 0.5730 C.2 1 UNK 0.3405 3 O 7.1010 -2.6420 0.7780 O.2 1 UNK -0.2439 4 N 5.3230 -1.6090 1.6080 N.am 1 UNK 0.0294 5 C2 5.6870 -1.9300 2.9100 C.2 1 UNK 0.3523 6 N1 5.0170 -1.4430 3.9120 N.4 1 UNK -0.1301 7 O1 3.9850 -0.5010 3.6820 O.3 1 UNK -0.2094 8 C3 6.8380 -2.8270 3.1560 C.ar 1 UNK 0.1061 9 C4 6.6440 -4.2070 3.2440 C.ar 1 UNK 0.1733 10 C5 7.7280 -5.0400 3.4690 C.ar 1 UNK 0.1593 11 C6 8.9950 -4.5050 3.6180 C.ar 1 UNK -0.0235 12 C7 9.1890 -3.1370 3.5370 C.ar 1 UNK -0.0581 13 C8 8.1200 -2.2970 3.3080 C.ar 1 UNK -0.0438 14 F 7.5460 -6.3770 3.5480 F 1 UNK -0.2025 15 F1 5.4070 -4.7290 3.0990 F 1 UNK -0.2016 16 H 6.3142 -2.2223 -1.5249 H 1 UNK 0.0347 17 H1 5.5206 -0.7521 -1.0134 H 1 UNK 0.0347 18 H2 4.6508 -2.2674 -0.9919 H 1 UNK 0.0347 19 H3 5.2270 -1.7290 4.8303 H 1 UNK 0.3481 20 H4 3.9091 -0.3305 2.7301 H 1 UNK 0.2712 21 H5 9.7990 -5.1286 3.7903 H 1 UNK 0.0647 22 H6 10.1369 -2.7445 3.6484 H 1 UNK 0.0619 23 H7 8.2677 -1.2773 3.2490 H 1 UNK 0.0627 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 2 5 5 8 1 6 5 6 1 7 15 9 1 8 8 9 ar 9 8 13 ar 10 9 10 ar 11 13 12 ar 12 10 14 1 13 10 11 ar 14 12 11 ar 15 7 6 1 16 1 16 1 17 1 17 1 18 1 18 1 19 6 19 1 20 7 20 1 21 11 21 1 22 12 22 1 23 13 23 1 @MOLECULE FDBF06902 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.6040 -1.8050 -0.8420 C.3 1 UNK 0.0125 2 C1 6.0640 -2.0490 0.5730 C.2 1 UNK 0.2148 3 O 7.1010 -2.6420 0.7780 O.2 1 UNK -0.2758 4 N 5.3230 -1.6090 1.6080 N.am 1 UNK -0.2741 5 C2 5.6870 -1.9300 2.9100 C.2 1 UNK 0.1269 6 N1 5.0170 -1.4430 3.9120 N.2 1 UNK -0.0775 7 O1 3.9850 -0.5010 3.6820 O.2 1 UNK -0.3961 8 C3 3.3340 -0.0500 4.8720 C.3 1 UNK 0.1072 9 H 6.3142 -2.2223 -1.5249 H 1 UNK 0.0323 10 H1 5.5206 -0.7521 -1.0134 H 1 UNK 0.0323 11 H2 4.6508 -2.2674 -0.9919 H 1 UNK 0.0323 12 H3 4.5231 -1.0597 1.4420 H 1 UNK 0.1557 13 H4 6.4897 -2.5554 3.0817 H 1 UNK 0.1035 14 H5 2.5713 0.6554 4.6159 H 1 UNK 0.0687 15 H6 4.0503 0.4170 5.5153 H 1 UNK 0.0687 16 H7 2.8931 -0.8848 5.3756 H 1 UNK 0.0687 @BOND 1 1 2 1 2 2 3 2 3 2 4 am 4 4 5 1 5 5 6 2 6 7 6 1 7 7 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 4 12 1 12 5 13 1 13 8 14 1 14 8 15 1 15 8 16 1 @MOLECULE FDBF06904 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.8380 -2.8270 3.1560 C.ar 1 UNK -0.0236 2 C1 6.6440 -4.2070 3.2440 C.ar 1 UNK 0.1584 3 C2 7.7280 -5.0400 3.4690 C.ar 1 UNK 0.1584 4 C3 8.9950 -4.5050 3.6180 C.ar 1 UNK -0.0236 5 C4 9.1890 -3.1370 3.5370 C.ar 1 UNK -0.0589 6 C5 8.1200 -2.2970 3.3080 C.ar 1 UNK -0.0589 7 F 7.5460 -6.3770 3.5480 F 1 UNK -0.2025 8 F1 5.4070 -4.7290 3.0990 F 1 UNK -0.2025 9 H 6.0365 -2.2014 2.9792 H 1 UNK 0.0647 10 H1 9.7990 -5.1286 3.7903 H 1 UNK 0.0647 11 H2 10.1369 -2.7445 3.6484 H 1 UNK 0.0618 12 H3 8.2677 -1.2773 3.2490 H 1 UNK 0.0618 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 3 7 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 @MOLECULE FDBF06905 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 8.3350 -0.8080 3.2200 C.3 1 UNK 0.3800 2 F 9.6930 -0.5220 3.4020 F 1 UNK -0.1738 3 F1 7.9270 -0.3510 1.9620 F 1 UNK -0.1738 4 F2 7.5860 -0.1690 4.2130 F 1 UNK -0.1738 5 H 8.1820 -1.8651 3.2830 H 1 UNK 0.1412 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF06906 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0454 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0400 3 N -1.3720 -0.5110 0.0120 N.2 1 UNK -0.2579 4 C2 -1.8290 -1.1800 -1.0120 C.2 1 UNK 0.1682 5 O -1.0330 -1.4050 -2.0830 O.2 1 UNK -0.4979 6 H 0.9848 1.8965 0.0027 H 1 UNK 0.0247 7 H1 -0.5202 1.8712 0.8901 H 1 UNK 0.0247 8 H2 -0.5362 1.8801 -0.8572 H 1 UNK 0.0247 9 H3 0.5192 -0.3582 0.8692 H 1 UNK 0.0506 10 H4 0.5033 -0.3493 -0.8780 H 1 UNK 0.0506 11 H5 -2.7972 -1.5371 -1.0046 H 1 UNK 0.1244 12 H6 -0.1539 -1.0807 -2.0897 H 1 UNK 0.2931 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 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 4 11 1 11 5 12 1 @MOLECULE FDBF06907 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0080 5.3940 -7.0310 C.3 1 UNK -0.0644 2 C1 1.1200 5.6210 -8.5400 C.3 1 UNK -0.0431 3 C2 1.0510 7.1200 -8.8370 C.3 1 UNK 0.0345 4 C3 1.1590 7.3380 -10.2880 C.1 1 UNK 0.0625 5 N 1.2430 7.5070 -11.4090 N.1 1 UNK -0.1966 6 H 1.0563 4.3454 -6.8235 H 1 UNK 0.0230 7 H1 0.0758 5.7845 -6.6798 H 1 UNK 0.0230 8 H2 1.8136 5.8933 -6.5344 H 1 UNK 0.0230 9 H3 2.0522 5.2304 -8.8912 H 1 UNK 0.0272 10 H4 0.3143 5.1217 -9.0364 H 1 UNK 0.0272 11 H5 0.1187 7.5106 -8.4861 H 1 UNK 0.0418 12 H6 1.8565 7.6194 -8.3404 H 1 UNK 0.0418 @BOND 1 5 4 3 2 4 3 1 3 3 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 10 3 11 1 11 3 12 1 @MOLECULE FDBF06908 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0330 -0.5609 -0.5296 C.3 1 UNK -0.0495 2 C1 2.3072 0.1016 -0.0378 C.3 1 UNK 0.0085 3 N 2.0524 1.0270 1.0446 N.am 1 UNK -0.3181 4 C2 1.9950 0.6190 2.3517 C.2 1 UNK 0.1999 5 O 2.1562 -0.5246 2.7538 O.2 1 UNK -0.2795 6 H 1.2557 -1.2507 -1.3496 H 1 UNK 0.0245 7 H1 0.3194 0.1855 -0.8940 H 1 UNK 0.0245 8 H2 0.5448 -1.1265 0.2707 H 1 UNK 0.0245 9 H3 2.7732 0.6708 -0.8482 H 1 UNK 0.0459 10 H4 3.0176 -0.6601 0.3004 H 1 UNK 0.0459 11 H5 1.8542 1.9950 0.8285 H 1 UNK 0.1484 12 H6 1.7827 1.4593 3.0339 H 1 UNK 0.1251 @BOND 1 1 2 1 2 2 3 1 3 3 4 am 4 4 5 2 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 @MOLECULE FDBF06909 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0770 3.8950 -6.7340 C.3 1 UNK -0.0652 2 C1 1.0080 5.3940 -7.0310 C.3 1 UNK -0.0550 3 C2 1.1200 5.6210 -8.5400 C.3 1 UNK -0.0405 4 C3 1.0510 7.1200 -8.8370 C.3 1 UNK 0.0348 5 C4 1.1590 7.3380 -10.2880 C.1 1 UNK 0.0625 6 N 1.2430 7.5070 -11.4090 N.1 1 UNK -0.1966 7 H 0.9987 3.7365 -5.6787 H 1 UNK 0.0230 8 H1 2.0092 3.5044 -7.0851 H 1 UNK 0.0230 9 H2 0.2714 3.3956 -7.2304 H 1 UNK 0.0230 10 H3 0.0758 5.7846 -6.6798 H 1 UNK 0.0263 11 H4 1.8137 5.8933 -6.5346 H 1 UNK 0.0263 12 H5 2.0522 5.2304 -8.8912 H 1 UNK 0.0275 13 H6 0.3143 5.1217 -9.0364 H 1 UNK 0.0275 14 H7 0.1187 7.5106 -8.4861 H 1 UNK 0.0418 15 H8 1.8565 7.6194 -8.3404 H 1 UNK 0.0418 @BOND 1 6 5 3 2 5 4 1 3 4 3 1 4 3 2 1 5 2 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 3 13 1 13 4 14 1 14 4 15 1 @MOLECULE FDBF06910 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9199 -0.3295 0.8501 C.ar 1 UNK 0.1051 2 N 0.4059 0.7948 0.4032 N.ar 1 UNK -0.2353 3 C1 0.5255 0.7202 -0.9611 C.ar 1 UNK 0.0895 4 C2 1.1930 -0.4413 -1.3469 C.ar 1 UNK 0.0774 5 N1 1.4190 -1.1181 -0.1596 N.ar 1 UNK -0.2530 6 C3 1.9707 -2.3867 -0.0023 C.2 1 UNK 0.3201 7 O 1.4307 -3.1937 0.7461 O.2 1 UNK -0.2492 8 N2 3.1446 -2.5227 -0.6989 N.am 1 UNK -0.2968 9 C4 3.9150 -3.7462 -0.6633 C.3 1 UNK 0.0130 10 C5 4.4960 -4.0827 0.7104 C.3 1 UNK -0.0402 11 C6 5.4490 -3.0216 1.2388 C.3 1 UNK -0.0639 12 C7 1.4186 -0.7739 -2.6894 C.ar 1 UNK -0.0356 13 C8 0.9577 0.1210 -3.6569 C.ar 1 UNK -0.0597 14 C9 0.2870 1.2894 -3.2954 C.ar 1 UNK -0.0596 15 C10 0.0658 1.6049 -1.9481 C.ar 1 UNK -0.0342 16 H 1.0035 -0.6195 1.8900 H 1 UNK 0.1034 17 H1 3.5493 -1.7150 -1.1620 H 1 UNK 0.1504 18 H2 4.7158 -3.6445 -1.4033 H 1 UNK 0.0462 19 H3 3.2531 -4.5565 -0.9877 H 1 UNK 0.0462 20 H4 5.0323 -5.0363 0.6395 H 1 UNK 0.0278 21 H5 3.6911 -4.2300 1.4385 H 1 UNK 0.0278 22 H6 6.3232 -2.9216 0.5884 H 1 UNK 0.0230 23 H7 5.8003 -3.2990 2.2382 H 1 UNK 0.0230 24 H8 4.9612 -2.0452 1.3166 H 1 UNK 0.0230 25 H9 1.8980 -1.7035 -2.9793 H 1 UNK 0.0639 26 H10 1.1090 -0.1105 -4.7093 H 1 UNK 0.0618 27 H11 -0.0812 1.9586 -4.0693 H 1 UNK 0.0618 28 H12 -0.4711 2.5039 -1.6649 H 1 UNK 0.0639 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 1 5 ar 6 5 6 am 7 6 7 2 8 6 8 am 9 8 9 1 10 9 10 1 11 10 11 1 12 4 12 ar 13 12 13 ar 14 13 14 ar 15 14 15 ar 16 3 15 ar 17 1 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 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 @MOLECULE FDBF06911 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8820 -1.8770 0.0980 C.3 1 UNK -0.0390 2 C1 0.2590 1.3230 0.1300 C.3 1 UNK -0.0629 3 C2 -0.0570 -0.1740 0.1800 C.3 1 UNK -0.0300 4 C3 -1.5660 -0.3820 0.0430 C.3 1 UNK 0.0522 5 O -2.0090 0.1530 -1.2060 O.3 1 UNK -0.3921 6 H -2.9378 -2.0221 0.0021 H 1 UNK 0.0254 7 H1 -1.5504 -2.2775 1.0332 H 1 UNK 0.0254 8 H2 -1.3790 -2.3776 -0.7028 H 1 UNK 0.0254 9 H3 1.3148 1.4681 0.2259 H 1 UNK 0.0231 10 H4 -0.2438 1.8207 0.9328 H 1 UNK 0.0231 11 H5 -0.0731 1.7267 -0.8036 H 1 UNK 0.0231 12 H6 0.4458 -0.6716 -0.6228 H 1 UNK 0.0287 13 H7 0.2751 -0.5774 1.1138 H 1 UNK 0.0287 14 H8 -2.0690 0.1183 0.8440 H 1 UNK 0.0590 15 H9 -1.5529 -0.3006 -1.9320 H 1 UNK 0.2098 @BOND 1 5 4 1 2 4 1 1 3 4 3 1 4 2 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 5 15 1 @MOLECULE FDBF06912 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2590 1.3230 0.1300 C.3 1 UNK -0.0626 2 C1 -0.0570 -0.1740 0.1800 C.3 1 UNK -0.0255 3 C2 -1.5660 -0.3820 0.0430 C.3 1 UNK 0.0799 4 O -2.0090 0.1530 -1.2060 O.3 1 UNK -0.3872 5 C3 -2.2750 0.3240 1.1700 C.ar 1 UNK -0.0191 6 C4 -2.4630 -0.3210 2.3790 C.ar 1 UNK -0.0547 7 C5 -3.1080 0.3280 3.4150 C.ar 1 UNK -0.0431 8 C6 -3.5750 1.6180 3.2390 C.ar 1 UNK 0.0410 9 C7 -3.3910 2.2610 2.0280 C.ar 1 UNK -0.0431 10 C8 -2.7410 1.6130 0.9940 C.ar 1 UNK -0.0547 11 Cl -4.3910 2.4310 4.5380 Cl 1 UNK -0.0835 12 H 1.3148 1.4681 0.2259 H 1 UNK 0.0231 13 H1 -0.2438 1.8207 0.9328 H 1 UNK 0.0231 14 H2 -0.0731 1.7267 -0.8036 H 1 UNK 0.0231 15 H3 0.4458 -0.6716 -0.6228 H 1 UNK 0.0291 16 H4 0.2751 -0.5774 1.1138 H 1 UNK 0.0291 17 H5 -1.7864 -1.4283 0.0821 H 1 UNK 0.0643 18 H6 -1.8088 1.1015 -1.2407 H 1 UNK 0.2102 19 H7 -2.1218 -1.2865 2.5075 H 1 UNK 0.0622 20 H8 -3.2412 -0.1500 4.3199 H 1 UNK 0.0632 21 H9 -3.7387 3.2237 1.8965 H 1 UNK 0.0632 22 H10 -2.6038 2.0922 0.0903 H 1 UNK 0.0622 @BOND 1 4 3 1 2 3 2 1 3 3 5 1 4 1 2 1 5 10 5 ar 6 10 9 ar 7 5 6 ar 8 9 8 ar 9 6 7 ar 10 8 7 ar 11 8 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 4 18 1 19 6 19 1 20 7 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF06913 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8820 -1.8770 0.0980 C.3 1 UNK -0.0387 2 C1 0.2590 1.3230 0.1300 C.3 1 UNK -0.0598 3 C2 -0.0570 -0.1740 0.1800 C.3 1 UNK -0.0152 4 C3 -1.5660 -0.3820 0.0430 C.3 1 UNK 0.0553 5 O -2.0090 0.1530 -1.2060 O.3 1 UNK -0.3918 6 C4 0.4180 -0.7510 1.5150 C.3 1 UNK -0.0361 7 C5 1.8960 -0.5820 1.8720 C.3 1 UNK -0.0496 8 C6 1.3590 -1.9570 1.4690 C.3 1 UNK -0.0496 9 H -2.9378 -2.0221 0.0021 H 1 UNK 0.0255 10 H1 -1.5504 -2.2775 1.0332 H 1 UNK 0.0255 11 H2 -1.3790 -2.3776 -0.7028 H 1 UNK 0.0255 12 H3 -0.0732 1.7266 -0.8036 H 1 UNK 0.0233 13 H4 1.3148 1.4681 0.2259 H 1 UNK 0.0233 14 H5 -0.2437 1.8207 0.9328 H 1 UNK 0.0233 15 H6 0.4457 -0.6714 -0.6230 H 1 UNK 0.0326 16 H7 -2.0690 0.1183 0.8440 H 1 UNK 0.0593 17 H8 -1.5529 -0.3006 -1.9320 H 1 UNK 0.2098 18 H9 -0.5086 -0.5319 2.0031 H 1 UNK 0.0304 19 H10 2.5479 -0.0480 1.2126 H 1 UNK 0.0268 20 H11 2.4315 -0.1961 2.7141 H 1 UNK 0.0268 21 H12 1.6353 -2.3845 0.5278 H 1 UNK 0.0268 22 H13 1.3633 -2.9308 1.9125 H 1 UNK 0.0268 @BOND 1 5 4 1 2 4 1 1 3 4 3 1 4 2 3 1 5 3 6 1 6 8 6 1 7 8 7 1 8 6 7 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 5 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF06915 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 1.3570 -0.0020 C.3 1 UNK -0.0222 2 C1 0.7160 -0.0950 -0.0050 C.ar 1 UNK 0.0417 3 N 0.5640 -0.7500 1.1330 N.ar 1 UNK -0.2406 4 C2 0.2050 -2.0260 1.1380 C.ar 1 UNK 0.1165 5 N1 -0.0030 -2.6920 0.0110 N.ar 1 UNK -0.2400 6 C3 0.1370 -2.0970 -1.1620 C.ar 1 UNK 0.0478 7 C4 0.5060 -0.7620 -1.2030 C.ar 1 UNK -0.0190 8 C5 -0.1010 -2.8620 -2.4380 C.3 1 UNK 0.0015 9 C6 1.1160 -3.4840 -3.1260 C.3 1 UNK -0.0442 10 C7 0.4380 -2.2560 -3.7360 C.3 1 UNK -0.0442 11 H 1.1896 1.7093 -1.0098 H 1 UNK 0.0293 12 H1 2.0667 1.4634 0.4813 H 1 UNK 0.0293 13 H2 0.3832 1.9294 0.5246 H 1 UNK 0.0293 14 H3 0.0846 -2.5122 2.0403 H 1 UNK 0.1047 15 H4 0.6221 -0.2746 -2.1052 H 1 UNK 0.0653 16 H5 -1.0526 -3.2244 -2.1094 H 1 UNK 0.0364 17 H6 2.0854 -3.3945 -2.6819 H 1 UNK 0.0272 18 H7 1.3677 -4.4624 -3.4785 H 1 UNK 0.0272 19 H8 -0.1220 -2.3493 -4.6430 H 1 UNK 0.0272 20 H9 0.7651 -1.2830 -4.0381 H 1 UNK 0.0272 @BOND 1 10 9 1 2 10 8 1 3 9 8 1 4 8 6 1 5 7 6 ar 6 7 2 ar 7 6 5 ar 8 2 1 1 9 2 3 ar 10 5 4 ar 11 3 4 ar 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 9 18 1 20 10 19 1 21 10 20 1 @MOLECULE FDBF06916 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 1.3570 -0.0020 C.3 1 UNK -0.0222 2 C1 0.7160 -0.0950 -0.0050 C.ar 1 UNK 0.0433 3 N 0.5640 -0.7500 1.1330 N.ar 1 UNK -0.2199 4 C2 0.2050 -2.0260 1.1380 C.ar 1 UNK 0.2127 5 N1 -0.0030 -2.6920 0.0110 N.ar 1 UNK -0.2231 6 C3 0.1370 -2.0970 -1.1620 C.ar 1 UNK 0.0329 7 C4 0.5060 -0.7620 -1.2030 C.ar 1 UNK -0.0224 8 N2 0.0490 -2.6800 2.3490 N.pl3 1 UNK -0.3275 9 H 1.1896 1.7093 -1.0098 H 1 UNK 0.0293 10 H1 2.0667 1.4634 0.4813 H 1 UNK 0.0293 11 H2 0.3832 1.9294 0.5246 H 1 UNK 0.0293 12 H3 -0.0266 -2.6207 -2.0361 H 1 UNK 0.0831 13 H4 0.6221 -0.2746 -2.1052 H 1 UNK 0.0651 14 H5 -0.2173 -3.6276 2.3659 H 1 UNK 0.1452 15 H6 0.2044 -2.1972 3.1928 H 1 UNK 0.1452 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 2 1 1 5 2 3 ar 6 5 4 ar 7 3 4 ar 8 4 8 1 9 1 9 1 10 1 10 1 11 1 11 1 12 6 12 1 13 7 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF06917 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0490 -2.6800 2.3490 N.pl3 1 UNK -0.3580 2 C 0.1510 -1.9670 3.5470 C.ar 1 UNK 0.0245 3 C1 0.6750 -2.5780 4.6790 C.ar 1 UNK -0.0410 4 C2 0.7790 -1.8680 5.8590 C.ar 1 UNK -0.0600 5 C3 0.3510 -0.5550 5.9180 C.ar 1 UNK -0.0616 6 C4 -0.1770 0.0550 4.7950 C.ar 1 UNK -0.0600 7 C5 -0.2780 -0.6470 3.6100 C.ar 1 UNK -0.0410 8 H -0.3226 -2.2454 1.5476 H 1 UNK 0.1423 9 H1 0.3488 -3.6168 2.3066 H 1 UNK 0.1423 10 H2 0.9862 -3.5611 4.6384 H 1 UNK 0.0636 11 H3 1.1769 -2.3184 6.6980 H 1 UNK 0.0618 12 H4 0.4257 -0.0286 6.8025 H 1 UNK 0.0618 13 H5 -0.4958 1.0354 4.8424 H 1 UNK 0.0618 14 H6 -0.6718 -0.1915 2.7719 H 1 UNK 0.0636 @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 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 FDBF06918 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 1.3570 -0.0020 C.3 1 UNK -0.0222 2 C1 0.7160 -0.0950 -0.0050 C.ar 1 UNK 0.0435 3 N 0.5640 -0.7500 1.1330 N.ar 1 UNK -0.2199 4 C2 0.2050 -2.0260 1.1380 C.ar 1 UNK 0.2130 5 N1 -0.0030 -2.6920 0.0110 N.ar 1 UNK -0.2194 6 C3 0.1370 -2.0970 -1.1620 C.ar 1 UNK 0.0497 7 C4 0.5060 -0.7620 -1.2030 C.ar 1 UNK -0.0189 8 C5 -0.1010 -2.8620 -2.4380 C.3 1 UNK 0.0016 9 C6 1.1160 -3.4840 -3.1260 C.3 1 UNK -0.0442 10 C7 0.4380 -2.2560 -3.7360 C.3 1 UNK -0.0442 11 N2 0.0490 -2.6800 2.3490 N.pl3 1 UNK -0.3275 12 H 1.1896 1.7093 -1.0098 H 1 UNK 0.0293 13 H1 2.0667 1.4634 0.4813 H 1 UNK 0.0293 14 H2 0.3832 1.9294 0.5246 H 1 UNK 0.0293 15 H3 0.6221 -0.2746 -2.1052 H 1 UNK 0.0653 16 H4 -1.0526 -3.2244 -2.1094 H 1 UNK 0.0364 17 H5 2.0854 -3.3945 -2.6819 H 1 UNK 0.0272 18 H6 1.3677 -4.4624 -3.4785 H 1 UNK 0.0272 19 H7 -0.1220 -2.3493 -4.6430 H 1 UNK 0.0272 20 H8 0.7651 -1.2830 -4.0381 H 1 UNK 0.0272 21 H9 -0.2173 -3.6276 2.3659 H 1 UNK 0.1452 22 H10 0.2044 -2.1972 3.1928 H 1 UNK 0.1452 @BOND 1 10 9 1 2 10 8 1 3 9 8 1 4 8 6 1 5 7 6 ar 6 7 2 ar 7 6 5 ar 8 2 1 1 9 2 3 ar 10 5 4 ar 11 3 4 ar 12 4 11 1 13 1 12 1 14 1 13 1 15 1 14 1 16 7 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 FDBF06919 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 1.3570 -0.0020 C.3 1 UNK -0.0222 2 C1 0.7160 -0.0950 -0.0050 C.ar 1 UNK 0.0433 3 N 0.5640 -0.7500 1.1330 N.ar 1 UNK -0.2195 4 C2 0.2050 -2.0260 1.1380 C.ar 1 UNK 0.2197 5 N1 -0.0030 -2.6920 0.0110 N.ar 1 UNK -0.2226 6 C3 0.1370 -2.0970 -1.1620 C.ar 1 UNK 0.0329 7 C4 0.5060 -0.7620 -1.2030 C.ar 1 UNK -0.0224 8 N2 0.0490 -2.6800 2.3490 N.pl3 1 UNK -0.2836 9 C5 0.1510 -1.9670 3.5470 C.ar 1 UNK 0.0336 10 C6 0.6750 -2.5780 4.6790 C.ar 1 UNK -0.0405 11 C7 0.7790 -1.8680 5.8590 C.ar 1 UNK -0.0600 12 C8 0.3510 -0.5550 5.9180 C.ar 1 UNK -0.0616 13 C9 -0.1770 0.0550 4.7950 C.ar 1 UNK -0.0600 14 C10 -0.2780 -0.6470 3.6100 C.ar 1 UNK -0.0405 15 H 1.1896 1.7093 -1.0098 H 1 UNK 0.0293 16 H1 2.0667 1.4634 0.4813 H 1 UNK 0.0293 17 H2 0.3832 1.9294 0.5246 H 1 UNK 0.0293 18 H3 -0.0266 -2.6207 -2.0361 H 1 UNK 0.0831 19 H4 0.6221 -0.2746 -2.1052 H 1 UNK 0.0651 20 H5 -0.1338 -3.6472 2.3660 H 1 UNK 0.1550 21 H6 0.9862 -3.5611 4.6384 H 1 UNK 0.0636 22 H7 1.1769 -2.3184 6.6980 H 1 UNK 0.0618 23 H8 0.4257 -0.0286 6.8025 H 1 UNK 0.0618 24 H9 -0.4958 1.0354 4.8424 H 1 UNK 0.0618 25 H10 -0.6718 -0.1915 2.7719 H 1 UNK 0.0636 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 2 1 1 5 2 3 ar 6 5 4 ar 7 3 4 ar 8 4 8 1 9 8 9 1 10 9 14 ar 11 9 10 ar 12 14 13 ar 13 10 11 ar 14 13 12 ar 15 11 12 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 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 @MOLECULE FDBF06920 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1180 1.3570 -0.0020 C.3 1 UNK -0.0223 2 C1 0.7160 -0.0950 -0.0050 C.ar 1 UNK 0.0414 3 N 0.5640 -0.7500 1.1330 N.ar 1 UNK -0.2406 4 C2 0.2050 -2.0260 1.1380 C.ar 1 UNK 0.1162 5 N1 -0.0030 -2.6920 0.0110 N.ar 1 UNK -0.2437 6 C3 0.1370 -2.0970 -1.1620 C.ar 1 UNK 0.0310 7 C4 0.5060 -0.7620 -1.2030 C.ar 1 UNK -0.0225 8 H 1.2325 1.6933 1.0073 H 1 UNK 0.0292 9 H1 0.3617 1.9375 -0.4878 H 1 UNK 0.0292 10 H2 2.0453 1.4714 -0.5234 H 1 UNK 0.0292 11 H3 0.0846 -2.5122 2.0403 H 1 UNK 0.1047 12 H4 -0.0266 -2.6207 -2.0361 H 1 UNK 0.0830 13 H5 0.6221 -0.2746 -2.1052 H 1 UNK 0.0650 @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 1 8 1 9 1 9 1 10 1 10 1 11 4 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF06921 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5070 -1.8340 0.0750 C.3 1 UNK 0.0364 2 O -1.4140 -0.4080 0.0570 O.3 1 UNK -0.3832 3 C1 -0.0950 1.6160 0.0390 C.3 1 UNK -0.0416 4 C2 -0.0730 0.0870 0.0600 C.3 1 UNK 0.0445 5 H -2.5369 -2.1243 0.0715 H 1 UNK 0.0523 6 H1 -1.0331 -2.2112 0.9570 H 1 UNK 0.0523 7 H2 -1.0207 -2.2341 -0.7901 H 1 UNK 0.0523 8 H3 0.9085 1.9872 0.0412 H 1 UNK 0.0252 9 H4 -0.6108 1.9772 0.9041 H 1 UNK 0.0252 10 H5 -0.5981 1.9534 -0.8430 H 1 UNK 0.0252 11 H6 0.4300 -0.2506 0.9420 H 1 UNK 0.0557 12 H7 0.4430 -0.2746 -0.8048 H 1 UNK 0.0557 @BOND 1 3 4 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 @MOLECULE FDBF06922 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.8450 -2.4410 -3.6890 O.3 1 UNK -0.4508 2 C -5.2080 -2.1390 -4.9510 C.2 1 UNK 0.3977 3 N -6.1210 -1.2220 -5.1700 N.am 1 UNK -0.2950 4 O1 -4.6330 -2.7780 -5.9890 O.2 1 UNK -0.2267 5 C1 -5.5050 -1.7130 -2.6210 C.3 1 UNK 0.0912 6 C2 -4.9660 -2.1890 -1.2700 C.3 1 UNK -0.0305 7 H -6.3860 -1.0016 -6.0922 H 1 UNK 0.1482 8 H1 -6.5409 -0.7545 -4.4121 H 1 UNK 0.1482 9 H2 -6.5592 -1.8904 -2.6669 H 1 UNK 0.0695 10 H3 -5.3142 -0.6660 -2.7322 H 1 UNK 0.0695 11 H4 -5.1567 -3.2360 -1.1587 H 1 UNK 0.0262 12 H5 -5.4526 -1.6522 -0.4827 H 1 UNK 0.0262 13 H6 -3.9118 -2.0117 -1.2241 H 1 UNK 0.0262 @BOND 1 4 2 2 2 3 2 am 3 2 1 1 4 1 5 1 5 5 6 1 6 3 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 FDBF06923 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9800 -2.2490 0.0700 C.3 1 UNK -0.0416 2 C1 -1.5070 -1.8340 0.0750 C.3 1 UNK 0.0448 3 O -1.4140 -0.4080 0.0570 O.3 1 UNK -0.3803 4 C2 -0.0950 1.6160 0.0390 C.3 1 UNK -0.0416 5 C3 -0.0730 0.0870 0.0600 C.3 1 UNK 0.0448 6 H -3.0498 -3.3166 0.0835 H 1 UNK 0.0252 7 H1 -3.4539 -1.8717 -0.8120 H 1 UNK 0.0252 8 H2 -3.4662 -1.8488 0.9351 H 1 UNK 0.0252 9 H3 -1.0331 -2.2113 0.9570 H 1 UNK 0.0557 10 H4 -1.0207 -2.2342 -0.7900 H 1 UNK 0.0557 11 H5 0.9085 1.9872 0.0412 H 1 UNK 0.0252 12 H6 -0.6108 1.9772 0.9041 H 1 UNK 0.0252 13 H7 -0.5981 1.9534 -0.8430 H 1 UNK 0.0252 14 H8 0.4300 -0.2506 0.9420 H 1 UNK 0.0557 15 H9 0.4430 -0.2746 -0.8048 H 1 UNK 0.0557 @BOND 1 4 5 1 2 3 5 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 4 11 1 11 4 12 1 12 4 13 1 13 5 14 1 14 5 15 1 @MOLECULE FDBF06924 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5830 -1.8470 -1.1620 O.3 1 UNK -0.3927 2 C -2.9800 -2.2490 0.0700 C.3 1 UNK 0.0676 3 C1 -1.5070 -1.8340 0.0750 C.3 1 UNK 0.0707 4 O1 -1.4140 -0.4080 0.0570 O.3 1 UNK -0.3778 5 C2 -0.0950 1.6160 0.0390 C.3 1 UNK -0.0416 6 C3 -0.0730 0.0870 0.0600 C.3 1 UNK 0.0449 7 H -4.5167 -2.1098 -1.1658 H 1 UNK 0.2095 8 H1 -3.0517 -3.3117 0.1724 H 1 UNK 0.0580 9 H2 -3.4866 -1.7776 0.8861 H 1 UNK 0.0580 10 H3 -1.0331 -2.2113 0.9570 H 1 UNK 0.0583 11 H4 -1.0207 -2.2342 -0.7900 H 1 UNK 0.0583 12 H5 0.9085 1.9872 0.0412 H 1 UNK 0.0252 13 H6 -0.6108 1.9772 0.9041 H 1 UNK 0.0252 14 H7 -0.5981 1.9534 -0.8430 H 1 UNK 0.0252 15 H8 0.4300 -0.2506 0.9420 H 1 UNK 0.0557 16 H9 0.4430 -0.2746 -0.8048 H 1 UNK 0.0557 @BOND 1 1 2 1 2 5 6 1 3 4 6 1 4 4 3 1 5 2 3 1 6 1 7 1 7 2 8 1 8 2 9 1 9 3 10 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 @MOLECULE FDBF06925 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9660 -2.1890 -1.2700 C.3 1 UNK 0.0365 2 O -3.5830 -1.8470 -1.1620 O.3 1 UNK -0.3807 3 C1 -2.9800 -2.2490 0.0700 C.3 1 UNK 0.0704 4 C2 -1.5070 -1.8340 0.0750 C.3 1 UNK 0.0675 5 O1 -1.4140 -0.4080 0.0570 O.3 1 UNK -0.3927 6 H -5.3429 -1.8565 -2.2146 H 1 UNK 0.0524 7 H1 -5.5130 -1.7161 -0.4813 H 1 UNK 0.0524 8 H2 -5.0778 -3.2505 -1.1950 H 1 UNK 0.0524 9 H3 -3.0517 -3.3117 0.1724 H 1 UNK 0.0582 10 H4 -3.4866 -1.7776 0.8861 H 1 UNK 0.0582 11 H5 -1.0331 -2.2113 0.9570 H 1 UNK 0.0580 12 H6 -1.0207 -2.2342 -0.7900 H 1 UNK 0.0580 13 H7 -1.8549 -0.0453 0.8412 H 1 UNK 0.2095 @BOND 1 1 2 1 2 2 3 1 3 5 4 1 4 3 4 1 5 1 6 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 @MOLECULE FDBF06926 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 P 3.8470 -8.8040 -6.4870 P.3 1 UNK -0.1053 2 C 5.6280 -8.8340 -6.8330 C.ar 1 UNK -0.0295 3 C1 6.2230 -9.9920 -7.2960 C.ar 1 UNK -0.0546 4 C2 7.5790 -10.0140 -7.5640 C.ar 1 UNK -0.0612 5 C3 8.3410 -8.8790 -7.3610 C.ar 1 UNK -0.0617 6 C4 7.7470 -7.7220 -6.8930 C.ar 1 UNK -0.0612 7 C5 6.3910 -7.6990 -6.6290 C.ar 1 UNK -0.0546 8 H 3.3037 -10.0419 -6.7641 H 1 UNK 0.0591 9 H1 3.2410 -7.8484 -7.2769 H 1 UNK 0.0591 10 H2 5.6547 -10.8410 -7.4418 H 1 UNK 0.0624 11 H3 8.0220 -10.8773 -7.9154 H 1 UNK 0.0618 12 H4 9.3537 -8.8953 -7.5589 H 1 UNK 0.0618 13 H5 8.3166 -6.8750 -6.7407 H 1 UNK 0.0618 14 H6 5.9477 -6.8350 -6.2797 H 1 UNK 0.0624 @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 1 1 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 FDBF06927 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0030 -7.2710 -5.1560 C.3 1 UNK -0.0618 2 C1 3.5020 -7.5770 -5.1840 C.3 1 UNK -0.0406 3 P 3.8470 -8.8040 -6.4870 P.3 1 UNK -0.1374 4 H 1.8002 -6.5507 -4.3912 H 1 UNK 0.0233 5 H1 1.4592 -8.1698 -4.9527 H 1 UNK 0.0233 6 H2 1.7013 -6.8785 -6.1046 H 1 UNK 0.0233 7 H3 4.0458 -6.6782 -5.3874 H 1 UNK 0.0306 8 H4 3.8038 -7.9694 -4.2354 H 1 UNK 0.0306 9 H5 3.4577 -8.2977 -7.7103 H 1 UNK 0.0544 10 H6 3.1457 -9.9632 -6.2246 H 1 UNK 0.0544 @BOND 1 3 2 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 9 3 10 1 @MOLECULE FDBF06928 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.5020 -7.5770 -5.1840 C.3 1 UNK -0.0430 2 P 3.8470 -8.8040 -6.4870 P.3 1 UNK -0.0930 3 C1 2.9460 -8.3540 -7.9960 C.ar 1 UNK -0.0267 4 C2 3.6400 -8.0450 -9.1500 C.ar 1 UNK -0.0544 5 C3 2.9530 -7.7070 -10.3000 C.ar 1 UNK -0.0612 6 C4 1.5710 -7.6690 -10.2940 C.ar 1 UNK -0.0617 7 C5 0.8760 -7.9730 -9.1390 C.ar 1 UNK -0.0612 8 C6 1.5640 -8.3160 -7.9890 C.ar 1 UNK -0.0544 9 H 4.0335 -7.8427 -4.2942 H 1 UNK 0.0278 10 H1 2.4518 -7.5589 -4.9801 H 1 UNK 0.0278 11 H2 3.8182 -6.6091 -5.5128 H 1 UNK 0.0278 12 H3 5.2015 -8.8273 -6.7498 H 1 UNK 0.0622 13 H4 4.6718 -8.0667 -9.1530 H 1 UNK 0.0624 14 H5 3.4715 -7.4828 -11.1637 H 1 UNK 0.0618 15 H6 1.0583 -7.4135 -11.1524 H 1 UNK 0.0618 16 H7 -0.1556 -7.9442 -9.1344 H 1 UNK 0.0618 17 H8 1.0458 -8.5435 -7.1260 H 1 UNK 0.0624 @BOND 1 5 6 ar 2 5 4 ar 3 6 7 ar 4 4 3 ar 5 7 8 ar 6 3 8 ar 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 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 @MOLECULE FDBF06929 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7310 -6.1470 -4.1540 C.3 1 UNK -0.0650 2 C1 2.0030 -7.2710 -5.1560 C.3 1 UNK -0.0524 3 C2 3.5020 -7.5770 -5.1840 C.3 1 UNK -0.0380 4 P 3.8470 -8.8040 -6.4870 P.3 1 UNK -0.1371 5 H 0.6829 -5.9328 -4.1342 H 1 UNK 0.0230 6 H1 2.2688 -5.2698 -4.4474 H 1 UNK 0.0230 7 H2 2.0511 -6.4525 -3.1798 H 1 UNK 0.0230 8 H3 1.4652 -8.1483 -4.8627 H 1 UNK 0.0266 9 H4 1.6828 -6.9658 -6.1303 H 1 UNK 0.0266 10 H5 4.0458 -6.6782 -5.3874 H 1 UNK 0.0308 11 H6 3.8038 -7.9694 -4.2354 H 1 UNK 0.0308 12 H7 3.4577 -8.2977 -7.7103 H 1 UNK 0.0544 13 H8 3.1457 -9.9632 -6.2246 H 1 UNK 0.0544 @BOND 1 4 3 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 @MOLECULE FDBF06930 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0030 -7.2710 -5.1560 C.3 1 UNK -0.0613 2 C1 3.5020 -7.5770 -5.1840 C.3 1 UNK -0.0339 3 P 3.8470 -8.8040 -6.4870 P.3 1 UNK -0.0901 4 C2 2.9460 -8.3540 -7.9960 C.ar 1 UNK -0.0264 5 C3 3.6400 -8.0450 -9.1500 C.ar 1 UNK -0.0544 6 C4 2.9530 -7.7070 -10.3000 C.ar 1 UNK -0.0612 7 C5 1.5710 -7.6690 -10.2940 C.ar 1 UNK -0.0617 8 C6 0.8760 -7.9730 -9.1390 C.ar 1 UNK -0.0612 9 C7 1.5640 -8.3160 -7.9890 C.ar 1 UNK -0.0544 10 H 1.8002 -6.5507 -4.3912 H 1 UNK 0.0233 11 H1 1.4592 -8.1698 -4.9527 H 1 UNK 0.0233 12 H2 1.7013 -6.8785 -6.1046 H 1 UNK 0.0233 13 H3 4.0458 -6.6782 -5.3874 H 1 UNK 0.0311 14 H4 3.8038 -7.9694 -4.2354 H 1 UNK 0.0311 15 H5 5.2015 -8.8273 -6.7498 H 1 UNK 0.0624 16 H6 4.6718 -8.0667 -9.1530 H 1 UNK 0.0624 17 H7 3.4715 -7.4828 -11.1637 H 1 UNK 0.0618 18 H8 1.0583 -7.4135 -11.1524 H 1 UNK 0.0618 19 H9 -0.1556 -7.9442 -9.1344 H 1 UNK 0.0618 20 H10 1.0458 -8.5435 -7.1260 H 1 UNK 0.0624 @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 3 1 8 3 2 1 9 2 1 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 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 20 9 20 1 @MOLECULE FDBF06931 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2320 -5.8410 -4.1260 C.3 1 UNK -0.0653 2 C1 1.7310 -6.1470 -4.1540 C.3 1 UNK -0.0556 3 C2 2.0030 -7.2710 -5.1560 C.3 1 UNK -0.0498 4 C3 3.5020 -7.5770 -5.1840 C.3 1 UNK -0.0377 5 P 3.8470 -8.8040 -6.4870 P.3 1 UNK -0.1371 6 H 0.0415 -5.0550 -3.4254 H 1 UNK 0.0230 7 H1 -0.3057 -6.7184 -3.8327 H 1 UNK 0.0230 8 H2 -0.0879 -5.5356 -5.1003 H 1 UNK 0.0230 9 H3 2.2688 -5.2697 -4.4473 H 1 UNK 0.0263 10 H4 2.0512 -6.4522 -3.1797 H 1 UNK 0.0263 11 H5 1.4652 -8.1483 -4.8627 H 1 UNK 0.0268 12 H6 1.6828 -6.9658 -6.1303 H 1 UNK 0.0268 13 H7 4.0458 -6.6782 -5.3874 H 1 UNK 0.0308 14 H8 3.8038 -7.9694 -4.2354 H 1 UNK 0.0308 15 H9 3.4577 -8.2977 -7.7103 H 1 UNK 0.0544 16 H10 3.1457 -9.9632 -6.2246 H 1 UNK 0.0544 @BOND 1 5 4 1 2 4 3 1 3 3 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 10 3 11 1 11 3 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 @MOLECULE FDBF06932 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7310 -6.1470 -4.1540 C.3 1 UNK -0.0650 2 C1 2.0030 -7.2710 -5.1560 C.3 1 UNK -0.0519 3 C2 3.5020 -7.5770 -5.1840 C.3 1 UNK -0.0313 4 P 3.8470 -8.8040 -6.4870 P.3 1 UNK -0.0899 5 C3 2.9460 -8.3540 -7.9960 C.ar 1 UNK -0.0264 6 C4 3.6400 -8.0450 -9.1500 C.ar 1 UNK -0.0544 7 C5 2.9530 -7.7070 -10.3000 C.ar 1 UNK -0.0612 8 C6 1.5710 -7.6690 -10.2940 C.ar 1 UNK -0.0617 9 C7 0.8760 -7.9730 -9.1390 C.ar 1 UNK -0.0612 10 C8 1.5640 -8.3160 -7.9890 C.ar 1 UNK -0.0544 11 H 0.6829 -5.9328 -4.1342 H 1 UNK 0.0230 12 H1 2.2688 -5.2698 -4.4474 H 1 UNK 0.0230 13 H2 2.0511 -6.4525 -3.1798 H 1 UNK 0.0230 14 H3 1.4652 -8.1483 -4.8627 H 1 UNK 0.0266 15 H4 1.6828 -6.9658 -6.1303 H 1 UNK 0.0266 16 H5 4.0458 -6.6782 -5.3874 H 1 UNK 0.0314 17 H6 3.8038 -7.9694 -4.2354 H 1 UNK 0.0314 18 H7 5.2015 -8.8273 -6.7498 H 1 UNK 0.0624 19 H8 4.6718 -8.0667 -9.1530 H 1 UNK 0.0624 20 H9 3.4715 -7.4828 -11.1637 H 1 UNK 0.0618 21 H10 1.0583 -7.4135 -11.1524 H 1 UNK 0.0618 22 H11 -0.1556 -7.9442 -9.1344 H 1 UNK 0.0618 23 H12 1.0458 -8.5435 -7.1260 H 1 UNK 0.0624 @BOND 1 7 8 ar 2 7 6 ar 3 8 9 ar 4 6 5 ar 5 9 10 ar 6 5 10 ar 7 5 4 1 8 4 3 1 9 3 2 1 10 2 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 4 18 1 19 6 19 1 20 7 20 1 21 8 21 1 22 9 22 1 23 10 23 1 @MOLECULE FDBF06933 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0400 -4.7180 -3.1230 C.3 1 UNK -0.0653 2 C1 0.2320 -5.8410 -4.1260 C.3 1 UNK -0.0559 3 C2 1.7310 -6.1470 -4.1540 C.3 1 UNK -0.0530 4 C3 2.0030 -7.2710 -5.1560 C.3 1 UNK -0.0496 5 C4 3.5020 -7.5770 -5.1840 C.3 1 UNK -0.0377 6 P 3.8470 -8.8040 -6.4870 P.3 1 UNK -0.1371 7 H -1.0881 -4.5037 -3.1031 H 1 UNK 0.0230 8 H1 0.4980 -3.8405 -3.4155 H 1 UNK 0.0230 9 H2 0.2799 -5.0244 -2.1490 H 1 UNK 0.0230 10 H3 -0.3059 -6.7185 -3.8336 H 1 UNK 0.0263 11 H4 -0.0881 -5.5349 -5.1000 H 1 UNK 0.0263 12 H5 2.2688 -5.2697 -4.4473 H 1 UNK 0.0265 13 H6 2.0512 -6.4522 -3.1797 H 1 UNK 0.0265 14 H7 1.4652 -8.1483 -4.8627 H 1 UNK 0.0268 15 H8 1.6828 -6.9658 -6.1303 H 1 UNK 0.0268 16 H9 4.0458 -6.6782 -5.3874 H 1 UNK 0.0308 17 H10 3.8038 -7.9694 -4.2354 H 1 UNK 0.0308 18 H11 3.4577 -8.2977 -7.7103 H 1 UNK 0.0544 19 H12 3.1457 -9.9632 -6.2246 H 1 UNK 0.0544 @BOND 1 6 5 1 2 5 4 1 3 4 3 1 4 3 2 1 5 2 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 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 @MOLECULE FDBF06934 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0200 1.5030 0.0000 C.3 1 UNK 0.0519 2 C1 0.0010 -0.0040 -0.0010 C.2 1 UNK 0.3323 3 O 1.1770 -0.6330 -0.1170 O.3 1 UNK -0.1745 4 C2 1.2880 -1.9660 -0.1210 C.2 1 UNK 0.5411 5 C3 0.1480 -2.7650 -0.0140 C.3 1 UNK 0.1136 6 C4 -1.1550 -2.0900 0.1090 C.2 1 UNK -0.1394 7 C5 -1.1610 -0.6680 0.1080 C.2 1 UNK 0.0215 8 O1 -2.1910 -2.7270 0.2060 O.3 1 UNK -0.8316 9 O2 2.5000 -2.5380 -0.2350 O.2 1 UNK -0.1878 10 H 0.9794 1.8737 -0.0936 H 1 UNK 0.0364 11 H1 -0.4459 1.8532 0.9170 H 1 UNK 0.0364 12 H2 -0.6084 1.8521 -0.8227 H 1 UNK 0.0364 13 H3 0.2708 -3.3818 0.8517 H 1 UNK 0.0471 14 H4 0.0949 -3.2848 -0.9478 H 1 UNK 0.0471 15 H5 -2.0504 -0.1510 0.1903 H 1 UNK 0.0694 @BOND 1 1 2 1 2 2 3 2 3 2 7 0 4 3 4 1 5 4 5 1 6 4 9 2 7 5 6 1 8 6 7 2 9 6 8 0 10 1 10 1 11 1 11 1 12 1 12 1 13 5 13 1 14 5 14 1 15 7 15 1 @MOLECULE FDBF06935 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0090 -2.3490 -1.0990 C.ar 1 UNK 0.0474 2 C1 3.3170 -2.7340 -1.3650 C.ar 1 UNK -0.0393 3 C2 3.7980 -3.9300 -0.8700 C.ar 1 UNK -0.0600 4 C3 2.9750 -4.7490 -0.1180 C.ar 1 UNK -0.0616 5 C4 1.6710 -4.3710 0.1450 C.ar 1 UNK -0.0600 6 C5 1.1860 -3.1740 -0.3430 C.ar 1 UNK -0.0393 7 S 0.0890 -0.5280 -1.0280 S.3 1 UNK -0.0061 8 O 0.0520 0.8380 -1.4170 O.3 1 UNK -0.2642 9 O1 -0.0230 -0.9550 0.3230 O.3 1 UNK -0.2642 10 N 1.5210 -1.1370 -1.5940 N.pl3 1 UNK -0.2252 11 H 3.9288 -2.1266 -1.9322 H 1 UNK 0.0636 12 H1 4.7719 -4.2130 -1.0612 H 1 UNK 0.0618 13 H2 3.3350 -5.6444 0.2477 H 1 UNK 0.0618 14 H3 1.0598 -4.9843 0.7066 H 1 UNK 0.0618 15 H4 0.2128 -2.8924 -0.1463 H 1 UNK 0.0636 16 H5 0.1452 0.9025 -2.3804 H 1 UNK 0.2435 17 H6 0.0271 -1.9229 0.3614 H 1 UNK 0.2435 18 H7 2.0285 -0.6451 -2.2793 H 1 UNK 0.1730 @BOND 1 10 1 1 2 10 7 1 3 8 7 1 4 2 1 ar 5 2 3 ar 6 1 6 ar 7 7 9 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 8 16 1 17 9 17 1 18 10 18 1 @MOLECULE FDBF06936 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9352 0.0588 0.0121 C.3 1 UNK 0.0435 2 C1 2.4301 -0.0486 0.1289 C.2 1 UNK 0.2417 3 C2 3.0433 -1.2350 0.2087 C.2 1 UNK 0.0721 4 C3 4.5103 -1.2835 0.3155 C.2 1 UNK 0.1806 5 O 5.0717 -2.3709 0.3198 O.2 1 UNK -0.2916 6 C4 5.2597 0.0064 0.4057 C.3 1 UNK 0.1606 7 C5 4.4250 1.2485 0.4177 C.2 1 UNK 0.4620 8 O1 4.8857 2.3632 0.6190 O.2 1 UNK -0.1951 9 O2 3.0994 1.1435 0.1530 O.2 1 UNK -0.5247 10 H 0.4468 -0.9189 0.0852 H 1 UNK 0.0361 11 H1 0.6581 0.5017 -0.9504 H 1 UNK 0.0361 12 H2 0.5332 0.6891 0.8128 H 1 UNK 0.0361 13 H3 2.5250 -2.1901 0.1918 H 1 UNK 0.0740 14 H4 5.9339 0.0666 -0.4555 H 1 UNK 0.0518 15 H5 5.8454 -0.0120 1.3310 H 1 UNK 0.0518 16 H6 2.6305 2.0114 0.1878 H 1 UNK 0.5651 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 2 9 1 10 1 10 1 11 1 11 1 12 1 12 1 13 3 13 1 14 6 14 1 15 6 15 1 16 9 16 1 @MOLECULE FDBF06937 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.0090 -2.3490 -1.0990 C.ar 1 UNK 0.0490 2 C1 3.3170 -2.7340 -1.3650 C.ar 1 UNK -0.0393 3 C2 3.7980 -3.9300 -0.8700 C.ar 1 UNK -0.0600 4 C3 2.9750 -4.7490 -0.1180 C.ar 1 UNK -0.0616 5 C4 1.6710 -4.3710 0.1450 C.ar 1 UNK -0.0600 6 C5 1.1860 -3.1740 -0.3430 C.ar 1 UNK -0.0393 7 C6 -1.8010 -2.4470 -1.2750 C.3 1 UNK 0.0099 8 N -1.1280 -1.2840 -1.8590 N.3 1 UNK -0.1699 9 C7 -1.5320 -0.7890 -3.1770 C.3 1 UNK 0.0099 10 S 0.0890 -0.5280 -1.0280 S.O2 1 UNK 0.1112 11 O 0.0520 0.8380 -1.4170 O.2 1 UNK -0.1380 12 O1 -0.0230 -0.9550 0.3230 O.2 1 UNK -0.1380 13 N1 1.5210 -1.1370 -1.5940 N.pl3 1 UNK -0.2064 14 H 3.9288 -2.1266 -1.9322 H 1 UNK 0.0636 15 H1 4.7719 -4.2130 -1.0612 H 1 UNK 0.0618 16 H2 3.3350 -5.6444 0.2477 H 1 UNK 0.0618 17 H3 1.0598 -4.9843 0.7066 H 1 UNK 0.0618 18 H4 0.2128 -2.8924 -0.1463 H 1 UNK 0.0636 19 H5 -2.5532 -2.7996 -1.9493 H 1 UNK 0.0408 20 H6 -2.2559 -2.1675 -0.3477 H 1 UNK 0.0408 21 H7 -1.0854 -3.2233 -1.1014 H 1 UNK 0.0408 22 H8 -2.3256 -1.3969 -3.5584 H 1 UNK 0.0408 23 H9 -0.6974 -0.8316 -3.8452 H 1 UNK 0.0408 24 H10 -1.8681 0.2231 -3.0902 H 1 UNK 0.0408 25 H11 2.0285 -0.6451 -2.2793 H 1 UNK 0.1747 @BOND 1 9 8 1 2 8 7 1 3 8 10 1 4 13 1 1 5 13 10 1 6 11 10 2 7 2 1 ar 8 2 3 ar 9 1 6 ar 10 10 12 2 11 3 4 ar 12 6 5 ar 13 4 5 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 7 21 1 22 9 22 1 23 9 23 1 24 9 24 1 25 13 25 1 @MOLECULE FDBF06938 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3100 0.9000 -1.7730 C.3 1 UNK 0.2475 2 Cl 4.2480 0.0450 -0.4930 Cl 1 UNK -0.0685 3 Cl1 4.4440 1.7940 -2.8530 Cl 1 UNK -0.0685 4 F 2.4240 1.8040 -1.1770 F 1 UNK -0.2107 5 H 2.7580 0.1858 -2.3476 H 1 UNK 0.1002 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 1 5 1 @MOLECULE FDBF06939 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3790 0.0100 C.ar 1 UNK -0.0399 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.0414 3 C2 1.2090 -0.6810 -0.0130 C.ar 1 UNK -0.0370 4 C3 2.3970 0.0230 -0.0210 C.ar 1 UNK -0.0077 5 C4 2.3800 1.4100 -0.0130 C.ar 1 UNK 0.1198 6 C5 1.1700 2.0870 0.0020 C.ar 1 UNK -0.0185 7 Cl -1.4900 -0.8910 0.0110 Cl 1 UNK -0.0835 8 O 3.5490 2.1050 -0.0210 O.3 1 UNK -0.5065 9 C6 3.7110 -0.7150 -0.0370 C.3 1 UNK -0.0362 10 H -0.9178 1.8824 0.0219 H 1 UNK 0.0633 11 H1 1.2212 -1.7129 -0.0182 H 1 UNK 0.0636 12 H2 1.1557 3.1189 0.0072 H 1 UNK 0.0654 13 H3 4.3663 1.6469 -0.0311 H 1 UNK 0.2921 14 H4 3.5279 -1.7692 -0.0413 H 1 UNK 0.0279 15 H5 4.2768 -0.4548 0.8331 H 1 UNK 0.0279 16 H6 4.2611 -0.4449 -0.9141 H 1 UNK 0.0279 @BOND 1 9 4 1 2 4 3 ar 3 4 5 ar 4 8 5 1 5 3 2 ar 6 5 6 ar 7 2 1 ar 8 2 7 1 9 6 1 ar 10 1 10 1 11 3 11 1 12 6 12 1 13 8 13 1 14 9 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF06940 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0030 1.5350 0.0300 C.3 1 UNK -0.0163 2 C1 0.0090 0.0050 0.0020 C.3 1 UNK 0.1849 3 O 0.7250 -0.5260 1.1580 O.3 1 UNK -0.4346 4 C2 1.7680 -1.2260 0.6830 C.2 1 UNK 0.4077 5 N 1.8220 -1.2170 -0.6550 N.am 1 UNK -0.2182 6 C3 0.8070 -0.5030 -1.1810 C.2 1 UNK 0.2652 7 O1 0.5810 -0.3070 -2.3560 O.2 1 UNK -0.2709 8 O2 2.5720 -1.8020 1.3870 O.2 1 UNK -0.2260 9 C4 -1.4220 -0.5350 -0.0390 C.3 1 UNK -0.0163 10 H -0.5647 1.8741 0.8712 H 1 UNK 0.0273 11 H1 -0.4383 1.9065 -0.8712 H 1 UNK 0.0273 12 H2 1.0078 1.8942 0.1095 H 1 UNK 0.0273 13 H3 2.5141 -1.6732 -1.1862 H 1 UNK 0.1610 14 H4 -1.9672 -0.1647 0.8039 H 1 UNK 0.0273 15 H5 -1.4007 -1.6043 -0.0082 H 1 UNK 0.0273 16 H6 -1.8988 -0.2136 -0.9414 H 1 UNK 0.0273 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 2 6 1 5 3 4 1 6 4 5 am 7 4 8 2 8 5 6 am 9 6 7 2 10 1 10 1 11 1 11 1 12 1 12 1 13 5 13 1 14 9 14 1 15 9 15 1 16 9 16 1 @MOLECULE FDBF06941 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2490 1.4470 0.0150 C.3 1 UNK -0.0577 2 C1 0.0460 -0.0530 0.0530 C.3 1 UNK -0.0120 3 C2 1.0720 -0.3440 1.1510 C.3 1 UNK -0.0577 4 C3 -1.2450 -0.8200 0.3460 C.3 1 UNK -0.0577 5 C4 0.6070 -0.4970 -1.2990 C.3 1 UNK 0.0573 6 O -0.2730 -0.0740 -2.3420 O.3 1 UNK -0.3915 7 C5 1.9860 0.1310 -1.5100 C.3 1 UNK -0.0385 8 H -0.9662 1.6501 -0.7526 H 1 UNK 0.0236 9 H1 0.6541 1.9830 -0.1898 H 1 UNK 0.0236 10 H2 -0.6413 1.7574 0.9609 H 1 UNK 0.0236 11 H3 1.9751 0.1922 0.9465 H 1 UNK 0.0236 12 H4 1.2785 -1.3936 1.1771 H 1 UNK 0.0236 13 H5 0.6796 -0.0341 2.0970 H 1 UNK 0.0236 14 H6 -1.9625 -0.6169 -0.4213 H 1 UNK 0.0236 15 H7 -1.6371 -0.5100 1.2921 H 1 UNK 0.0236 16 H8 -1.0382 -1.8695 0.3722 H 1 UNK 0.0236 17 H9 0.6940 -1.5633 -1.3160 H 1 UNK 0.0596 18 H10 -0.3517 0.8927 -2.3264 H 1 UNK 0.2098 19 H11 1.8987 1.1973 -1.4929 H 1 UNK 0.0255 20 H12 2.3785 -0.1796 -2.4557 H 1 UNK 0.0255 21 H13 2.6453 -0.1854 -0.7289 H 1 UNK 0.0255 @BOND 1 6 5 1 2 7 5 1 3 5 2 1 4 1 2 1 5 2 4 1 6 2 3 1 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 5 17 1 17 6 18 1 18 7 19 1 19 7 20 1 20 7 21 1 @MOLECULE FDBF06943 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2490 1.4470 0.0150 C.3 1 UNK -0.0577 2 C1 0.0460 -0.0530 0.0530 C.3 1 UNK -0.0117 3 C2 1.0720 -0.3440 1.1510 C.3 1 UNK -0.0577 4 C3 -1.2450 -0.8200 0.3460 C.3 1 UNK -0.0577 5 C4 0.6070 -0.4970 -1.2990 C.3 1 UNK 0.0599 6 O -0.2730 -0.0740 -2.3420 O.3 1 UNK -0.3913 7 C5 1.9860 0.1310 -1.5100 C.3 1 UNK -0.0292 8 C6 2.6290 -0.4590 -2.7670 C.3 1 UNK -0.0629 9 H -0.9662 1.6501 -0.7526 H 1 UNK 0.0236 10 H1 0.6541 1.9830 -0.1898 H 1 UNK 0.0236 11 H2 -0.6413 1.7574 0.9609 H 1 UNK 0.0236 12 H3 1.9751 0.1922 0.9465 H 1 UNK 0.0236 13 H4 1.2785 -1.3936 1.1771 H 1 UNK 0.0236 14 H5 0.6796 -0.0341 2.0970 H 1 UNK 0.0236 15 H6 -1.9625 -0.6169 -0.4213 H 1 UNK 0.0236 16 H7 -1.6371 -0.5100 1.2921 H 1 UNK 0.0236 17 H8 -1.0382 -1.8695 0.3722 H 1 UNK 0.0236 18 H9 0.6940 -1.5633 -1.3160 H 1 UNK 0.0598 19 H10 -0.3517 0.8927 -2.3264 H 1 UNK 0.2098 20 H11 1.8817 1.1896 -1.6262 H 1 UNK 0.0288 21 H12 2.6053 -0.0758 -0.6623 H 1 UNK 0.0288 22 H13 2.0099 -0.2523 -3.6149 H 1 UNK 0.0231 23 H14 2.7332 -1.5176 -2.6510 H 1 UNK 0.0231 24 H15 3.5935 -0.0197 -2.9140 H 1 UNK 0.0231 @BOND 1 8 7 1 2 6 5 1 3 7 5 1 4 5 2 1 5 1 2 1 6 2 4 1 7 2 3 1 8 1 9 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 6 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 8 24 1 @MOLECULE FDBF06948 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7680 -1.7080 -3.2910 C.3 1 UNK 0.1110 2 C1 1.8630 -0.7830 -3.6270 C.1 1 UNK 0.0719 3 N 2.7070 -0.0690 -3.8860 N.1 1 UNK -0.1961 4 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0495 5 C3 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0088 6 N1 0.6880 -0.4760 -1.2030 N.am 1 UNK -0.3147 7 C4 0.0630 -1.2220 -2.0510 C.2 1 UNK 0.2269 8 O -1.2220 -1.5670 -1.8270 O.2 1 UNK -0.2747 9 H 1.1676 -2.6847 -3.1145 H 1 UNK 0.0513 10 H1 0.0732 -1.7486 -4.1037 H 1 UNK 0.0513 11 H2 -0.5201 1.8712 0.8901 H 1 UNK 0.0245 12 H3 -0.5364 1.8801 -0.8571 H 1 UNK 0.0245 13 H4 0.9848 1.8965 0.0025 H 1 UNK 0.0245 14 H5 0.5194 -0.3582 0.8690 H 1 UNK 0.0459 15 H6 -1.0017 -0.3748 0.0097 H 1 UNK 0.0459 16 H7 1.6257 -0.2243 -1.3662 H 1 UNK 0.1487 @BOND 1 3 2 3 2 2 1 1 3 1 7 1 4 7 8 2 5 7 6 am 6 6 5 1 7 5 4 1 8 1 9 1 9 1 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 FDBF06949 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7680 -1.7080 -3.2910 C.3 1 UNK 0.0397 2 C1 1.8630 -0.7830 -3.6270 C.1 1 UNK 0.0630 3 N 2.7070 -0.0690 -3.8860 N.1 1 UNK -0.1965 4 C2 1.3400 -3.1050 -3.0380 C.3 1 UNK -0.0250 5 C3 0.2020 -4.0660 -2.6880 C.3 1 UNK -0.0591 6 C4 2.0560 -3.5980 -4.2970 C.3 1 UNK -0.0591 7 C5 2.3330 -3.0460 -1.8760 C.3 1 UNK -0.0591 8 H 0.0734 -1.7488 -4.1039 H 1 UNK 0.0423 9 H1 0.2669 -1.3629 -2.4108 H 1 UNK 0.0423 10 H2 -0.4926 -4.1073 -3.5008 H 1 UNK 0.0235 11 H3 -0.2989 -3.7202 -1.8080 H 1 UNK 0.0235 12 H4 0.6017 -5.0425 -2.5104 H 1 UNK 0.0235 13 H5 1.3610 -3.6391 -5.1096 H 1 UNK 0.0235 14 H6 2.4564 -4.5744 -4.1204 H 1 UNK 0.0235 15 H7 2.8513 -2.9253 -4.5416 H 1 UNK 0.0235 16 H8 3.1288 -2.3740 -2.1207 H 1 UNK 0.0235 17 H9 2.7327 -4.0225 -1.6985 H 1 UNK 0.0235 18 H10 1.8321 -2.7002 -0.9960 H 1 UNK 0.0235 @BOND 1 6 4 1 2 3 2 3 3 2 1 1 4 1 4 1 5 4 5 1 6 4 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 15 7 16 1 16 7 17 1 17 7 18 1 @MOLECULE FDBF06950 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0590 -4.2570 -0.0210 C.ar 1 UNK 0.0480 2 N 0.0620 -4.9160 -1.1720 N.ar 1 UNK -0.1794 3 N1 0.0850 -6.1990 -1.2240 N.ar 1 UNK -0.2432 4 C1 0.0950 -6.9490 -0.1330 C.ar 1 UNK 0.2647 5 C2 0.0870 -6.3480 1.1250 C.ar 1 UNK 0.0056 6 C3 0.0690 -4.9660 1.1850 C.ar 1 UNK -0.0368 7 O 0.1130 -8.3010 -0.2400 O.2 1 UNK -0.2664 8 H 0.0493 -3.2251 -0.0151 H 1 UNK 0.0847 9 H1 0.0955 -6.6395 -2.1044 H 1 UNK 0.1921 10 H2 0.0943 -6.9172 1.9858 H 1 UNK 0.0672 11 H3 0.0631 -4.4731 2.0917 H 1 UNK 0.0635 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 7 2 7 5 6 ar 8 1 8 1 9 3 9 1 10 5 10 1 11 6 11 1 @MOLECULE FDBF06951 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7770 -1.8120 -1.3360 C.ar 1 UNK 0.1170 2 C1 1.4170 -2.3270 -2.4600 C.ar 1 UNK -0.0182 3 C2 1.5300 -3.6970 -2.6240 C.ar 1 UNK -0.0328 4 C3 0.9920 -4.5580 -1.6680 C.ar 1 UNK 0.0673 5 C4 0.3470 -4.0340 -0.5470 C.ar 1 UNK -0.0328 6 C5 0.2420 -2.6670 -0.3860 C.ar 1 UNK -0.0182 7 N 1.0970 -5.9170 -1.8290 N.2 1 UNK -0.2204 8 C6 1.4500 -6.6690 -0.8200 C.2 1 UNK 0.1733 9 O 1.7120 -6.1090 0.3800 O.2 1 UNK -0.4976 10 O1 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.5068 11 H 1.8069 -1.6880 -3.1704 H 1 UNK 0.0655 12 H1 2.0116 -4.0804 -3.4523 H 1 UNK 0.0640 13 H2 -0.0518 -4.6689 0.1622 H 1 UNK 0.0640 14 H3 -0.2358 -2.2812 0.4434 H 1 UNK 0.0655 15 H4 1.5284 -7.6909 -0.9407 H 1 UNK 0.1248 16 H5 1.6408 -5.1812 0.4896 H 1 UNK 0.2931 17 H6 1.0325 0.1140 -1.8159 H 1 UNK 0.2921 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 7 4 1 5 7 8 2 6 4 5 ar 7 1 10 1 8 1 6 ar 9 8 9 1 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 9 16 1 17 10 17 1 @MOLECULE FDBF06952 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7770 -1.8120 -1.3360 C.ar 1 UNK -0.0200 2 C1 1.4170 -2.3270 -2.4600 C.ar 1 UNK 0.1189 3 C2 1.5300 -3.6970 -2.6240 C.ar 1 UNK 0.0053 4 C3 0.9920 -4.5580 -1.6680 C.ar 1 UNK 0.0705 5 C4 0.3470 -4.0340 -0.5470 C.ar 1 UNK -0.0360 6 C5 0.2420 -2.6670 -0.3860 C.ar 1 UNK -0.0563 7 N 1.0970 -5.9170 -1.8290 N.2 1 UNK -0.2202 8 C6 1.4500 -6.6690 -0.8200 C.2 1 UNK 0.1733 9 O 1.7120 -6.1090 0.3800 O.2 1 UNK -0.4976 10 O1 1.9400 -1.4850 -3.3910 O.3 1 UNK -0.5067 11 H 0.7009 -0.7906 -1.2100 H 1 UNK 0.0654 12 H1 2.0116 -4.0804 -3.4523 H 1 UNK 0.0675 13 H2 -0.0518 -4.6689 0.1622 H 1 UNK 0.0639 14 H3 -0.2358 -2.2812 0.4434 H 1 UNK 0.0619 15 H4 1.5284 -7.6909 -0.9407 H 1 UNK 0.1248 16 H5 1.6408 -5.1812 0.4896 H 1 UNK 0.2931 17 H6 2.3706 -1.8321 -4.1473 H 1 UNK 0.2921 @BOND 1 10 2 1 2 3 2 ar 3 3 4 ar 4 2 1 ar 5 7 4 1 6 7 8 2 7 4 5 ar 8 1 6 ar 9 8 9 1 10 5 6 ar 11 1 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 @MOLECULE FDBF06953 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6221 -0.3279 -0.0594 C.ar 1 UNK 0.1170 2 C1 -1.4028 1.0446 -0.0736 C.ar 1 UNK -0.0184 3 C2 -0.0923 1.5371 -0.0584 C.ar 1 UNK -0.0370 4 C3 0.9937 0.6563 -0.0289 C.ar 1 UNK 0.0334 5 C4 0.7521 -0.7230 -0.0160 C.ar 1 UNK -0.0370 6 C5 -0.5549 -1.2147 -0.0313 C.ar 1 UNK -0.0184 7 N 2.3342 1.0734 -0.0106 N.am 1 UNK -0.2881 8 C6 2.8201 2.3472 -0.0157 C.2 1 UNK 0.2041 9 O 4.0203 2.5947 0.0031 O.2 1 UNK -0.2792 10 O1 -2.8810 -0.8485 -0.0722 O.3 1 UNK -0.5068 11 H -2.2317 1.7454 -0.0964 H 1 UNK 0.0655 12 H1 0.0394 2.6135 -0.0702 H 1 UNK 0.0637 13 H2 1.5746 -1.4336 0.0065 H 1 UNK 0.0637 14 H3 -0.7377 -2.2856 -0.0208 H 1 UNK 0.0655 15 H4 3.0581 0.3648 0.0104 H 1 UNK 0.1545 16 H5 2.0665 3.1451 -0.0374 H 1 UNK 0.1255 17 H6 -3.5220 -0.1189 -0.0867 H 1 UNK 0.2921 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 4 7 1 8 7 8 am 9 8 9 2 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 10 17 1 @MOLECULE FDBF06954 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5221 -1.4698 0.0554 C.ar 1 UNK -0.0201 2 C1 -1.4278 -0.4516 -0.2206 C.ar 1 UNK 0.1186 3 C2 -1.0133 0.8751 -0.3295 C.ar 1 UNK 0.0010 4 C3 0.3345 1.1978 -0.1596 C.ar 1 UNK 0.0366 5 C4 1.2494 0.1740 0.1182 C.ar 1 UNK -0.0403 6 C5 0.8237 -1.1532 0.2253 C.ar 1 UNK -0.0566 7 N 0.8405 2.5049 -0.2504 N.am 1 UNK -0.2880 8 C6 0.1544 3.6550 -0.5080 C.2 1 UNK 0.2041 9 O 0.7048 4.7491 -0.5640 O.2 1 UNK -0.2792 10 O1 -2.7556 -0.7138 -0.3948 O.3 1 UNK -0.5067 11 H -0.8421 -2.5034 0.1409 H 1 UNK 0.0654 12 H1 -1.7677 1.6223 -0.5463 H 1 UNK 0.0673 13 H2 2.3053 0.3954 0.2551 H 1 UNK 0.0636 14 H3 1.5447 -1.9377 0.4415 H 1 UNK 0.0619 15 H4 1.8334 2.6492 -0.1126 H 1 UNK 0.1545 16 H5 -0.9266 3.5420 -0.6630 H 1 UNK 0.1255 17 H6 -2.9022 -1.6687 -0.2917 H 1 UNK 0.2921 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 4 7 1 8 7 8 am 9 8 9 2 10 2 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 10 17 1 @MOLECULE FDBF06955 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7770 -1.8120 -1.3360 C.ar 1 UNK -0.0616 2 C1 1.4170 -2.3270 -2.4600 C.ar 1 UNK -0.0600 3 C2 1.5300 -3.6970 -2.6240 C.ar 1 UNK -0.0404 4 C3 0.9920 -4.5580 -1.6680 C.ar 1 UNK 0.0364 5 C4 0.3470 -4.0340 -0.5470 C.ar 1 UNK -0.0404 6 C5 0.2420 -2.6670 -0.3860 C.ar 1 UNK -0.0600 7 N 1.0970 -5.9170 -1.8290 N.am 1 UNK -0.2512 8 C6 1.4500 -6.6690 -0.8200 C.2 1 UNK 0.4048 9 O 1.7120 -6.1090 0.3800 O.2 1 UNK -0.2261 10 C7 1.2620 -8.5290 -2.2760 C.3 1 UNK 0.0991 11 C8 2.5440 -8.5650 -3.1110 C.3 1 UNK -0.0279 12 C9 0.7030 -9.9470 -2.1390 C.3 1 UNK -0.0279 13 O1 1.5540 -8.0050 -0.9780 O.3 1 UNK -0.4474 14 H 0.7009 -0.7906 -1.2100 H 1 UNK 0.0618 15 H1 1.8069 -1.6880 -3.1704 H 1 UNK 0.0618 16 H2 2.0116 -4.0804 -3.4523 H 1 UNK 0.0636 17 H3 -0.0518 -4.6689 0.1622 H 1 UNK 0.0636 18 H4 -0.2358 -2.2812 0.4434 H 1 UNK 0.0618 19 H5 0.9065 -6.3253 -2.7044 H 1 UNK 0.1582 20 H6 0.5389 -7.9053 -2.7587 H 1 UNK 0.0729 21 H7 3.2668 -9.1888 -2.6280 H 1 UNK 0.0265 22 H8 2.9354 -7.5737 -3.2066 H 1 UNK 0.0265 23 H9 2.3262 -8.9576 -4.0822 H 1 UNK 0.0265 24 H10 1.4263 -10.5704 -1.6563 H 1 UNK 0.0265 25 H11 0.4849 -10.3398 -3.1101 H 1 UNK 0.0265 26 H12 -0.1931 -9.9222 -1.5548 H 1 UNK 0.0265 @BOND 1 11 10 1 2 3 2 ar 3 3 4 ar 4 2 1 ar 5 10 12 1 6 10 13 1 7 7 4 1 8 7 8 am 9 4 5 ar 10 1 6 ar 11 13 8 1 12 8 9 2 13 5 6 ar 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 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 FDBF06956 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6794 -0.1491 -0.1036 C.ar 1 UNK 0.1206 2 C1 -0.4676 1.2275 -0.0947 C.ar 1 UNK -0.0182 3 C2 0.8258 1.7493 -0.1733 C.ar 1 UNK -0.0370 4 C3 1.9256 0.8945 -0.2763 C.ar 1 UNK 0.0334 5 C4 1.7091 -0.4870 -0.3102 C.ar 1 UNK -0.0370 6 C5 0.4114 -1.0073 -0.2332 C.ar 1 UNK -0.0182 7 N 3.2499 1.3520 -0.3523 N.am 1 UNK -0.2881 8 C6 3.6803 2.6468 -0.3425 C.2 1 UNK 0.2041 9 O 4.8607 2.9528 -0.4142 O.2 1 UNK -0.2792 10 O1 -1.9857 -0.5356 0.0088 O.3 1 UNK -0.4922 11 C7 -2.1968 -1.8567 0.5056 C.3 1 UNK 0.0868 12 C8 -3.6106 -1.9387 1.0496 C.3 1 UNK -0.0307 13 H -1.3149 1.9038 -0.0093 H 1 UNK 0.0655 14 H1 0.9280 2.8275 -0.1454 H 1 UNK 0.0637 15 H2 2.5423 -1.1806 -0.3971 H 1 UNK 0.0637 16 H3 0.2816 -2.0839 -0.2818 H 1 UNK 0.0655 17 H4 3.9977 0.6729 -0.4258 H 1 UNK 0.1545 18 H5 2.8953 3.4102 -0.2657 H 1 UNK 0.1255 19 H6 -1.5008 -2.0883 1.3207 H 1 UNK 0.0694 20 H7 -2.0704 -2.5780 -0.3094 H 1 UNK 0.0694 21 H8 -3.7843 -1.1520 1.7916 H 1 UNK 0.0262 22 H9 -3.7872 -2.9114 1.5170 H 1 UNK 0.0262 23 H10 -4.3432 -1.7925 0.2496 H 1 UNK 0.0262 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 4 7 1 8 7 8 am 9 8 9 2 10 1 10 1 11 10 11 1 12 11 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 11 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF06957 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7770 -1.8120 -1.3360 C.ar 1 UNK 0.1170 2 C1 1.4170 -2.3270 -2.4600 C.ar 1 UNK -0.0184 3 C2 1.5300 -3.6970 -2.6240 C.ar 1 UNK -0.0369 4 C3 0.9920 -4.5580 -1.6680 C.ar 1 UNK 0.0367 5 C4 0.3470 -4.0340 -0.5470 C.ar 1 UNK -0.0369 6 C5 0.2420 -2.6670 -0.3860 C.ar 1 UNK -0.0184 7 N 1.0970 -5.9170 -1.8290 N.am 1 UNK -0.2512 8 C6 1.4500 -6.6690 -0.8200 C.2 1 UNK 0.4048 9 O 1.7120 -6.1090 0.3800 O.2 1 UNK -0.2261 10 O1 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.5068 11 C7 1.2620 -8.5290 -2.2760 C.3 1 UNK 0.0991 12 C8 2.5440 -8.5650 -3.1110 C.3 1 UNK -0.0279 13 C9 0.7030 -9.9470 -2.1390 C.3 1 UNK -0.0279 14 O2 1.5540 -8.0050 -0.9780 O.3 1 UNK -0.4474 15 H 1.8069 -1.6880 -3.1704 H 1 UNK 0.0655 16 H1 2.0116 -4.0804 -3.4523 H 1 UNK 0.0637 17 H2 -0.0518 -4.6689 0.1622 H 1 UNK 0.0637 18 H3 -0.2358 -2.2812 0.4434 H 1 UNK 0.0655 19 H4 0.9065 -6.3253 -2.7044 H 1 UNK 0.1582 20 H5 1.0325 0.1140 -1.8159 H 1 UNK 0.2921 21 H6 0.5389 -7.9053 -2.7587 H 1 UNK 0.0729 22 H7 3.2668 -9.1888 -2.6280 H 1 UNK 0.0265 23 H8 2.9354 -7.5737 -3.2066 H 1 UNK 0.0265 24 H9 2.3262 -8.9576 -4.0822 H 1 UNK 0.0265 25 H10 1.4263 -10.5704 -1.6563 H 1 UNK 0.0265 26 H11 0.4849 -10.3398 -3.1101 H 1 UNK 0.0265 27 H12 -0.1931 -9.9222 -1.5548 H 1 UNK 0.0265 @BOND 1 12 11 1 2 3 2 ar 3 3 4 ar 4 2 1 ar 5 11 13 1 6 11 14 1 7 7 4 1 8 7 8 am 9 4 5 ar 10 1 10 1 11 1 6 ar 12 14 8 1 13 8 9 2 14 5 6 ar 15 2 15 1 16 3 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 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE FDBF06958 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1938 -1.2706 -0.1168 C.ar 1 UNK -0.0198 2 C1 -1.0387 -0.1634 -0.1092 C.ar 1 UNK 0.1222 3 C2 -0.4949 1.1259 -0.0580 C.ar 1 UNK 0.0013 4 C3 0.8872 1.3200 -0.0451 C.ar 1 UNK 0.0366 5 C4 1.7284 0.2027 -0.0553 C.ar 1 UNK -0.0403 6 C5 1.1901 -1.0860 -0.0878 C.ar 1 UNK -0.0566 7 N 1.4937 2.5881 -0.0204 N.am 1 UNK -0.2880 8 C6 0.8811 3.8043 -0.0190 C.2 1 UNK 0.2041 9 O 1.5136 4.8569 -0.0040 O.2 1 UNK -0.2792 10 O1 -2.4051 -0.2097 -0.0804 O.3 1 UNK -0.4922 11 C7 -3.0238 -1.3105 -0.7459 C.3 1 UNK 0.0868 12 C8 -4.5269 -1.1442 -0.5951 C.3 1 UNK -0.0307 13 H -0.5797 -2.2841 -0.1120 H 1 UNK 0.0654 14 H1 -1.1916 1.9565 -0.0326 H 1 UNK 0.0673 15 H2 2.8094 0.3182 -0.0307 H 1 UNK 0.0636 16 H3 1.8525 -1.9485 -0.0794 H 1 UNK 0.0619 17 H4 2.5053 2.6405 -0.0125 H 1 UNK 0.1545 18 H5 -0.2142 3.7913 -0.0347 H 1 UNK 0.1255 19 H6 -2.7339 -2.2640 -0.2942 H 1 UNK 0.0694 20 H7 -2.7567 -1.3038 -1.8094 H 1 UNK 0.0694 21 H8 -4.7994 -1.0721 0.4635 H 1 UNK 0.0262 22 H9 -5.0632 -1.9864 -1.0410 H 1 UNK 0.0262 23 H10 -4.8643 -0.2181 -1.0725 H 1 UNK 0.0262 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 4 7 1 8 7 8 am 9 8 9 2 10 2 10 1 11 10 11 1 12 11 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 11 19 1 20 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF06959 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7770 -1.8120 -1.3360 C.ar 1 UNK -0.0201 2 C1 1.4170 -2.3270 -2.4600 C.ar 1 UNK 0.1186 3 C2 1.5300 -3.6970 -2.6240 C.ar 1 UNK 0.0011 4 C3 0.9920 -4.5580 -1.6680 C.ar 1 UNK 0.0399 5 C4 0.3470 -4.0340 -0.5470 C.ar 1 UNK -0.0402 6 C5 0.2420 -2.6670 -0.3860 C.ar 1 UNK -0.0566 7 N 1.0970 -5.9170 -1.8290 N.am 1 UNK -0.2510 8 C6 1.4500 -6.6690 -0.8200 C.2 1 UNK 0.4048 9 O 1.7120 -6.1090 0.3800 O.2 1 UNK -0.2261 10 O1 1.9400 -1.4850 -3.3910 O.3 1 UNK -0.5067 11 C7 1.2620 -8.5290 -2.2760 C.3 1 UNK 0.0991 12 C8 2.5440 -8.5650 -3.1110 C.3 1 UNK -0.0279 13 C9 0.7030 -9.9470 -2.1390 C.3 1 UNK -0.0279 14 O2 1.5540 -8.0050 -0.9780 O.3 1 UNK -0.4474 15 H 0.7009 -0.7906 -1.2100 H 1 UNK 0.0654 16 H1 2.0116 -4.0804 -3.4523 H 1 UNK 0.0673 17 H2 -0.0518 -4.6689 0.1622 H 1 UNK 0.0636 18 H3 -0.2358 -2.2812 0.4434 H 1 UNK 0.0619 19 H4 0.9065 -6.3253 -2.7044 H 1 UNK 0.1582 20 H5 2.3706 -1.8321 -4.1473 H 1 UNK 0.2921 21 H6 0.5389 -7.9053 -2.7587 H 1 UNK 0.0729 22 H7 3.2668 -9.1888 -2.6280 H 1 UNK 0.0265 23 H8 2.9354 -7.5737 -3.2066 H 1 UNK 0.0265 24 H9 2.3262 -8.9576 -4.0822 H 1 UNK 0.0265 25 H10 1.4263 -10.5704 -1.6563 H 1 UNK 0.0265 26 H11 0.4849 -10.3398 -3.1101 H 1 UNK 0.0265 27 H12 -0.1931 -9.9222 -1.5548 H 1 UNK 0.0265 @BOND 1 10 2 1 2 12 11 1 3 3 2 ar 4 3 4 ar 5 2 1 ar 6 11 13 1 7 11 14 1 8 7 4 1 9 7 8 am 10 4 5 ar 11 1 6 ar 12 14 8 1 13 8 9 2 14 5 6 ar 15 1 15 1 16 3 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 25 13 25 1 26 13 26 1 27 13 27 1 @MOLECULE FDBF06960 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7770 -1.8120 -1.3360 C.ar 1 UNK 0.1206 2 C1 1.4170 -2.3270 -2.4600 C.ar 1 UNK -0.0182 3 C2 1.5300 -3.6970 -2.6240 C.ar 1 UNK -0.0371 4 C3 0.9920 -4.5580 -1.6680 C.ar 1 UNK 0.0324 5 C4 0.3470 -4.0340 -0.5470 C.ar 1 UNK -0.0371 6 C5 0.2420 -2.6670 -0.3860 C.ar 1 UNK -0.0182 7 N 1.0970 -5.9170 -1.8290 N.am 1 UNK -0.3015 8 C6 1.4500 -6.6690 -0.8200 C.2 1 UNK 0.1294 9 O 1.7120 -6.1090 0.3800 O.co2 1 UNK -0.5316 10 C7 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0307 11 C8 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0868 12 O1 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.4922 13 O2 1.5540 -8.0050 -0.9780 O.co2 1 UNK -0.5316 14 H 1.8069 -1.6880 -3.1704 H 1 UNK 0.0655 15 H1 2.0116 -4.0804 -3.4523 H 1 UNK 0.0637 16 H2 -0.0518 -4.6689 0.1622 H 1 UNK 0.0637 17 H3 -0.2358 -2.2812 0.4434 H 1 UNK 0.0655 18 H4 0.9065 -6.3253 -2.7044 H 1 UNK 0.1533 19 H5 -0.5198 1.8712 0.8903 H 1 UNK 0.0262 20 H6 -0.5367 1.8801 -0.8569 H 1 UNK 0.0262 21 H7 0.9848 1.8965 0.0022 H 1 UNK 0.0262 22 H8 0.5197 -0.3582 0.8689 H 1 UNK 0.0694 23 H9 -1.0017 -0.3746 0.0099 H 1 UNK 0.0694 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 7 4 1 5 7 8 am 6 4 5 ar 7 1 12 1 8 1 6 ar 9 12 11 1 10 13 8 ar 11 8 9 ar 12 5 6 ar 13 11 10 1 14 2 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 7 18 1 19 10 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF06961 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4980 -2.8070 1.3430 C.3 1 UNK -0.0136 2 C1 -0.5280 1.3150 -0.3730 C.3 1 UNK -0.0364 3 C2 -0.2720 -0.1820 -0.1850 C.3 1 UNK 0.0822 4 O 0.6190 -0.4190 0.9310 O.3 1 UNK -0.3464 5 C3 1.2500 -1.6770 0.6370 C.3 1 UNK 0.1569 6 O1 1.2190 -1.8890 -0.7810 O.3 1 UNK -0.3490 7 C4 0.5460 -0.7570 -1.3690 C.3 1 UNK 0.0766 8 H 0.9698 -3.7417 1.1224 H 1 UNK 0.0278 9 H1 -0.5155 -2.8294 1.0006 H 1 UNK 0.0278 10 H2 0.5138 -2.6402 2.3998 H 1 UNK 0.0278 11 H3 -1.1880 1.4626 -1.2022 H 1 UNK 0.0255 12 H4 0.3992 1.8145 -0.5618 H 1 UNK 0.0255 13 H5 -0.9743 1.7146 0.5136 H 1 UNK 0.0255 14 H6 -1.2405 -0.6220 -0.0700 H 1 UNK 0.0617 15 H7 2.2633 -1.6648 0.9806 H 1 UNK 0.0907 16 H8 -0.0971 -1.0643 -2.1671 H 1 UNK 0.0586 17 H9 1.2182 -0.0455 -1.8012 H 1 UNK 0.0586 @BOND 1 7 6 1 2 7 3 1 3 6 5 1 4 2 3 1 5 3 4 1 6 5 4 1 7 5 1 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 5 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF06962 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5280 1.3150 -0.3730 C.3 1 UNK -0.0364 2 C1 -0.2720 -0.1820 -0.1850 C.3 1 UNK 0.0826 3 O 0.6190 -0.4190 0.9310 O.3 1 UNK -0.3419 4 C2 1.2500 -1.6770 0.6370 C.3 1 UNK 0.1871 5 O1 1.2190 -1.8890 -0.7810 O.3 1 UNK -0.3446 6 C3 0.5460 -0.7570 -1.3690 C.3 1 UNK 0.0770 7 C4 2.6800 -1.6460 1.1120 C.ar 1 UNK 0.0261 8 C5 3.5870 -0.7850 0.5190 C.ar 1 UNK 0.0489 9 C6 4.8980 -0.7510 0.9570 C.ar 1 UNK -0.0430 10 C7 5.3050 -1.5890 1.9860 C.ar 1 UNK -0.0604 11 C8 4.3950 -2.4550 2.5750 C.ar 1 UNK -0.0613 12 C9 3.0850 -2.4810 2.1370 C.ar 1 UNK -0.0524 13 Cl 3.0750 0.2620 -0.7680 Cl 1 UNK -0.0831 14 H -1.1880 1.4626 -1.2022 H 1 UNK 0.0255 15 H1 0.3992 1.8145 -0.5618 H 1 UNK 0.0255 16 H2 -0.9743 1.7146 0.5136 H 1 UNK 0.0255 17 H3 -1.2405 -0.6220 -0.0700 H 1 UNK 0.0617 18 H4 0.7320 -2.4701 1.1346 H 1 UNK 0.0965 19 H5 -0.0971 -1.0643 -2.1671 H 1 UNK 0.0587 20 H6 1.2182 -0.0455 -1.8012 H 1 UNK 0.0587 21 H7 5.5726 -0.1039 0.5197 H 1 UNK 0.0632 22 H8 6.2837 -1.5679 2.3127 H 1 UNK 0.0618 23 H9 4.6964 -3.0792 3.3396 H 1 UNK 0.0618 24 H10 2.4078 -3.1245 2.5754 H 1 UNK 0.0622 @BOND 1 6 5 1 2 6 2 1 3 5 4 1 4 13 8 1 5 1 2 1 6 2 3 1 7 8 9 ar 8 8 7 ar 9 4 3 1 10 4 7 1 11 9 10 ar 12 7 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 4 18 1 20 6 19 1 21 6 20 1 22 9 21 1 23 10 22 1 24 11 23 1 25 12 24 1 @MOLECULE FDBF06963 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6800 -1.6460 1.1120 C.ar 1 UNK -0.0432 2 C1 3.5870 -0.7850 0.5190 C.ar 1 UNK 0.0444 3 C2 4.8980 -0.7510 0.9570 C.ar 1 UNK -0.0018 4 C3 5.3050 -1.5890 1.9860 C.ar 1 UNK 0.1182 5 C4 4.3950 -2.4550 2.5750 C.ar 1 UNK -0.0201 6 C5 3.0850 -2.4810 2.1370 C.ar 1 UNK -0.0569 7 Cl 3.0750 0.2620 -0.7680 Cl 1 UNK -0.0834 8 O 6.5940 -1.5610 2.4150 O.3 1 UNK -0.5067 9 H 1.7001 -1.6648 0.7887 H 1 UNK 0.0632 10 H1 5.5726 -0.1039 0.5197 H 1 UNK 0.0669 11 H2 4.6964 -3.0792 3.3396 H 1 UNK 0.0654 12 H3 2.4078 -3.1245 2.5754 H 1 UNK 0.0619 13 H4 7.2078 -0.9758 2.0165 H 1 UNK 0.2921 @BOND 1 7 2 1 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 1 6 ar 6 4 8 1 7 4 5 ar 8 6 5 ar 9 1 9 1 10 3 10 1 11 5 11 1 12 6 12 1 13 8 13 1 @MOLECULE FDBF06965 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5280 1.3150 -0.3730 C.3 1 UNK -0.0364 2 C1 -0.2720 -0.1820 -0.1850 C.3 1 UNK 0.0826 3 O 0.6190 -0.4190 0.9310 O.3 1 UNK -0.3419 4 C2 1.2500 -1.6770 0.6370 C.3 1 UNK 0.1871 5 O1 1.2190 -1.8890 -0.7810 O.3 1 UNK -0.3446 6 C3 0.5460 -0.7570 -1.3690 C.3 1 UNK 0.0770 7 C4 2.6800 -1.6460 1.1120 C.ar 1 UNK 0.0264 8 C5 3.5870 -0.7850 0.5190 C.ar 1 UNK 0.0524 9 C6 4.8980 -0.7510 0.9570 C.ar 1 UNK -0.0014 10 C7 5.3050 -1.5890 1.9860 C.ar 1 UNK 0.1183 11 C8 4.3950 -2.4550 2.5750 C.ar 1 UNK -0.0197 12 C9 3.0850 -2.4810 2.1370 C.ar 1 UNK -0.0489 13 Cl 3.0750 0.2620 -0.7680 Cl 1 UNK -0.0830 14 O2 6.5940 -1.5610 2.4150 O.3 1 UNK -0.5067 15 H -1.1880 1.4626 -1.2022 H 1 UNK 0.0255 16 H1 0.3992 1.8145 -0.5618 H 1 UNK 0.0255 17 H2 -0.9743 1.7146 0.5136 H 1 UNK 0.0255 18 H3 -1.2405 -0.6220 -0.0700 H 1 UNK 0.0617 19 H4 0.7320 -2.4701 1.1346 H 1 UNK 0.0965 20 H5 -0.0971 -1.0643 -2.1671 H 1 UNK 0.0587 21 H6 1.2182 -0.0455 -1.8012 H 1 UNK 0.0587 22 H7 5.5726 -0.1039 0.5197 H 1 UNK 0.0669 23 H8 4.6964 -3.0792 3.3396 H 1 UNK 0.0654 24 H9 2.4078 -3.1245 2.5754 H 1 UNK 0.0623 25 H10 7.2078 -0.9758 2.0165 H 1 UNK 0.2921 @BOND 1 6 5 1 2 6 2 1 3 5 4 1 4 13 8 1 5 1 2 1 6 2 3 1 7 8 9 ar 8 8 7 ar 9 4 3 1 10 4 7 1 11 9 10 ar 12 7 12 ar 13 10 14 1 14 10 11 ar 15 12 11 ar 16 1 15 1 17 1 16 1 18 1 17 1 19 2 18 1 20 4 19 1 21 6 20 1 22 6 21 1 23 9 22 1 24 11 23 1 25 12 24 1 26 14 25 1 @MOLECULE FDBF06967 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4980 -2.8070 1.3430 C.3 1 UNK -0.0059 2 C1 -0.5280 1.3150 -0.3730 C.3 1 UNK -0.0364 3 C2 -0.2720 -0.1820 -0.1850 C.3 1 UNK 0.0828 4 O 0.6190 -0.4190 0.9310 O.3 1 UNK -0.3396 5 C3 1.2500 -1.6770 0.6370 C.3 1 UNK 0.1954 6 O1 1.2190 -1.8890 -0.7810 O.3 1 UNK -0.3423 7 C4 0.5460 -0.7570 -1.3690 C.3 1 UNK 0.0773 8 C5 2.6800 -1.6460 1.1120 C.ar 1 UNK 0.0293 9 C6 3.5870 -0.7850 0.5190 C.ar 1 UNK 0.0527 10 C7 4.8980 -0.7510 0.9570 C.ar 1 UNK -0.0014 11 C8 5.3050 -1.5890 1.9860 C.ar 1 UNK 0.1183 12 C9 4.3950 -2.4550 2.5750 C.ar 1 UNK -0.0197 13 C10 3.0850 -2.4810 2.1370 C.ar 1 UNK -0.0487 14 Cl 3.0750 0.2620 -0.7680 Cl 1 UNK -0.0830 15 O2 6.5940 -1.5610 2.4150 O.3 1 UNK -0.5067 16 H -0.5166 -2.8266 1.0039 H 1 UNK 0.0285 17 H1 0.5176 -2.6425 2.4001 H 1 UNK 0.0285 18 H2 0.9671 -3.7422 1.1188 H 1 UNK 0.0285 19 H3 -1.1880 1.4626 -1.2022 H 1 UNK 0.0255 20 H4 0.3992 1.8145 -0.5618 H 1 UNK 0.0255 21 H5 -0.9743 1.7146 0.5136 H 1 UNK 0.0255 22 H6 -1.2405 -0.6220 -0.0700 H 1 UNK 0.0617 23 H7 -0.0971 -1.0643 -2.1671 H 1 UNK 0.0587 24 H8 1.2182 -0.0455 -1.8012 H 1 UNK 0.0587 25 H9 5.5726 -0.1039 0.5197 H 1 UNK 0.0669 26 H10 4.6964 -3.0792 3.3396 H 1 UNK 0.0654 27 H11 2.4078 -3.1245 2.5754 H 1 UNK 0.0624 28 H12 7.2078 -0.9758 2.0165 H 1 UNK 0.2921 @BOND 1 7 6 1 2 7 3 1 3 6 5 1 4 14 9 1 5 2 3 1 6 3 4 1 7 9 10 ar 8 9 8 ar 9 5 4 1 10 5 8 1 11 5 1 1 12 10 11 ar 13 8 13 ar 14 11 15 1 15 11 12 ar 16 13 12 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 7 23 1 25 7 24 1 26 10 25 1 27 12 26 1 28 13 27 1 29 15 28 1 @MOLECULE FDBF06968 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5280 1.3150 -0.3730 C.3 1 UNK -0.0364 2 C1 -0.2720 -0.1820 -0.1850 C.3 1 UNK 0.0819 3 O 0.6190 -0.4190 0.9310 O.3 1 UNK -0.3488 4 C2 1.2500 -1.6770 0.6370 C.3 1 UNK 0.1487 5 O1 1.2190 -1.8890 -0.7810 O.3 1 UNK -0.3515 6 C3 0.5460 -0.7570 -1.3690 C.3 1 UNK 0.0764 7 H -1.0932 1.6870 0.4559 H 1 UNK 0.0255 8 H1 -1.0766 1.4721 -1.2781 H 1 UNK 0.0255 9 H2 0.4069 1.8325 -0.4282 H 1 UNK 0.0255 10 H3 -1.2405 -0.6220 -0.0700 H 1 UNK 0.0617 11 H4 0.7238 -2.4673 1.1304 H 1 UNK 0.0871 12 H5 2.2632 -1.6648 0.9808 H 1 UNK 0.0871 13 H6 1.2499 -0.0388 -1.7345 H 1 UNK 0.0586 14 H7 -0.0596 -1.0183 -2.2116 H 1 UNK 0.0586 @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 1 7 1 8 1 8 1 9 1 9 1 10 2 10 1 11 4 11 1 12 4 12 1 13 6 13 1 14 6 14 1 @MOLECULE FDBF06969 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4610 -6.6350 -0.6490 C.3 1 UNK 0.3443 2 F 3.4600 -6.2020 -1.5280 F 1 UNK -0.1785 3 F1 2.7510 -6.1880 0.6440 F 1 UNK -0.1785 4 O 1.2000 -6.1060 -1.0650 O.3 1 UNK -0.3384 5 H 2.4192 -7.7042 -0.6547 H 1 UNK 0.1359 6 H1 1.2383 -5.1368 -1.0596 H 1 UNK 0.2154 @BOND 1 2 1 1 2 4 1 1 3 1 3 1 4 1 5 1 5 4 6 1 @MOLECULE FDBF06970 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0550 -0.1140 -2.4410 N.pl3 1 UNK -0.3419 2 C 0.1120 1.1430 -2.9990 C.ar 1 UNK 0.1381 3 N1 0.9700 2.0100 -2.4700 N.ar 1 UNK -0.2197 4 C1 1.1350 3.2040 -3.0020 C.ar 1 UNK 0.1184 5 N2 0.4570 3.5920 -4.0630 N.ar 1 UNK -0.2390 6 C2 -0.4220 2.7870 -4.6450 C.ar 1 UNK 0.0615 7 C3 -0.6240 1.5230 -4.1250 C.ar 1 UNK 0.1013 8 Cl -1.7640 0.4340 -4.8530 Cl 1 UNK -0.0781 9 C4 -1.1900 3.2460 -5.8570 C.3 1 UNK -0.0208 10 H -0.6928 -0.7489 -2.8401 H 1 UNK 0.1437 11 H1 0.4642 -0.3723 -1.6454 H 1 UNK 0.1437 12 H2 1.8143 3.8535 -2.5757 H 1 UNK 0.1047 13 H3 -1.8452 2.4646 -6.1811 H 1 UNK 0.0293 14 H4 -0.5052 3.4863 -6.6433 H 1 UNK 0.0293 15 H5 -1.7651 4.1131 -5.6075 H 1 UNK 0.0293 @BOND 1 9 6 1 2 8 7 1 3 6 7 ar 4 6 5 ar 5 7 2 ar 6 5 4 ar 7 4 3 ar 8 2 3 ar 9 2 1 1 10 1 10 1 11 1 11 1 12 4 12 1 13 9 13 1 14 9 14 1 15 9 15 1 @MOLECULE FDBF06971 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0550 -0.1140 -2.4410 N.pl3 1 UNK -0.3309 2 C 0.1120 1.1430 -2.9990 C.ar 1 UNK 0.1404 3 N1 0.9700 2.0100 -2.4700 N.ar 1 UNK -0.2195 4 C1 1.1350 3.2040 -3.0020 C.ar 1 UNK 0.1184 5 N2 0.4570 3.5920 -4.0630 N.ar 1 UNK -0.2390 6 C2 -0.4220 2.7870 -4.6450 C.ar 1 UNK 0.0615 7 C3 -0.6240 1.5230 -4.1250 C.ar 1 UNK 0.1015 8 Cl -1.7640 0.4340 -4.8530 Cl 1 UNK -0.0781 9 C4 -1.1900 3.2460 -5.8570 C.3 1 UNK -0.0208 10 C5 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0011 11 H -0.6926 -0.7493 -2.8398 H 1 UNK 0.1472 12 H1 1.8143 3.8535 -2.5757 H 1 UNK 0.1047 13 H2 -1.8452 2.4646 -6.1811 H 1 UNK 0.0293 14 H3 -0.5052 3.4863 -6.6433 H 1 UNK 0.0293 15 H4 -1.7651 4.1131 -5.6075 H 1 UNK 0.0293 16 H5 1.3532 0.3141 -0.9680 H 1 UNK 0.0426 17 H6 1.3159 -1.3549 -1.4836 H 1 UNK 0.0426 18 H7 0.0495 -0.7299 -0.4546 H 1 UNK 0.0426 @BOND 1 9 6 1 2 8 7 1 3 6 7 ar 4 6 5 ar 5 7 2 ar 6 5 4 ar 7 4 3 ar 8 2 3 ar 9 2 1 1 10 1 10 1 11 1 11 1 12 4 12 1 13 9 13 1 14 9 14 1 15 9 15 1 16 10 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF06972 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4610 -6.6350 -0.6490 C.3 1 UNK 0.3893 2 F 3.4600 -6.2020 -1.5280 F 1 UNK -0.1663 3 F1 2.7510 -6.1880 0.6440 F 1 UNK -0.1663 4 C1 0.8470 -1.9980 -1.2060 C.ar 1 UNK -0.0615 5 C2 2.0420 -2.5750 -0.8180 C.ar 1 UNK -0.0583 6 C3 2.1610 -3.9500 -0.7650 C.ar 1 UNK -0.0197 7 C4 1.0840 -4.7530 -1.1110 C.ar 1 UNK 0.1269 8 C5 -0.1120 -4.1710 -1.5060 C.ar 1 UNK -0.0197 9 C6 -0.2280 -2.7950 -1.5520 C.ar 1 UNK -0.0583 10 O 1.2000 -6.1060 -1.0650 O.3 1 UNK -0.4342 11 H 2.4192 -7.7042 -0.6547 H 1 UNK 0.1520 12 H1 0.7575 -0.9704 -1.2373 H 1 UNK 0.0618 13 H2 2.8457 -1.9779 -0.5678 H 1 UNK 0.0619 14 H3 3.0509 -4.3799 -0.4681 H 1 UNK 0.0654 15 H4 -0.9146 -4.7657 -1.7653 H 1 UNK 0.0654 16 H5 -1.1178 -2.3620 -1.8449 H 1 UNK 0.0619 @BOND 1 9 8 ar 2 9 4 ar 3 2 1 1 4 8 7 ar 5 4 5 ar 6 7 10 1 7 7 6 ar 8 10 1 1 9 5 6 ar 10 1 3 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 @MOLECULE FDBF06973 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0550 -0.1140 -2.4410 N.4 1 UNK 0.2218 2 C 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0094 3 C1 0.8470 -1.9980 -1.2060 C.ar 1 UNK -0.0030 4 C2 2.0420 -2.5750 -0.8180 C.ar 1 UNK -0.0535 5 C3 2.1610 -3.9500 -0.7650 C.ar 1 UNK -0.0613 6 C4 1.0840 -4.7530 -1.1110 C.ar 1 UNK -0.0617 7 C5 -0.1120 -4.1710 -1.5060 C.ar 1 UNK -0.0613 8 C6 -0.2280 -2.7950 -1.5520 C.ar 1 UNK -0.0535 9 H -0.1426 0.9016 -2.4760 H 1 UNK 0.1997 10 H1 -0.9833 -0.5338 -2.3914 H 1 UNK 0.1997 11 H2 0.4226 -0.4432 -3.2800 H 1 UNK 0.1997 12 H3 0.2170 -0.1518 -0.3768 H 1 UNK 0.0866 13 H4 1.6918 -0.0566 -1.3086 H 1 UNK 0.0866 14 H5 2.8457 -1.9779 -0.5678 H 1 UNK 0.0622 15 H6 3.0509 -4.3799 -0.4681 H 1 UNK 0.0618 16 H7 1.1721 -5.7806 -1.0747 H 1 UNK 0.0618 17 H8 -0.9146 -4.7657 -1.7653 H 1 UNK 0.0618 18 H9 -1.1178 -2.3620 -1.8449 H 1 UNK 0.0622 @BOND 1 1 2 1 2 8 7 ar 3 8 3 ar 4 7 6 ar 5 2 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 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 FDBF06974 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0397 2 C1 0.8470 -1.9980 -1.2060 C.ar 1 UNK -0.0502 3 C2 2.0420 -2.5750 -0.8180 C.ar 1 UNK -0.0554 4 C3 2.1610 -3.9500 -0.7650 C.ar 1 UNK -0.0199 5 C4 1.0840 -4.7530 -1.1110 C.ar 1 UNK 0.1169 6 C5 -0.1120 -4.1710 -1.5060 C.ar 1 UNK -0.0199 7 C6 -0.2280 -2.7950 -1.5520 C.ar 1 UNK -0.0554 8 O 1.2000 -6.1060 -1.0650 O.3 1 UNK -0.5068 9 H -0.2690 -0.2345 -1.5761 H 1 UNK 0.0278 10 H1 1.4332 -0.1008 -1.9472 H 1 UNK 0.0278 11 H2 0.8982 -0.0903 -0.2839 H 1 UNK 0.0278 12 H3 2.8457 -1.9779 -0.5678 H 1 UNK 0.0621 13 H4 3.0509 -4.3799 -0.4681 H 1 UNK 0.0654 14 H5 -0.9146 -4.7657 -1.7653 H 1 UNK 0.0654 15 H6 -1.1178 -2.3620 -1.8449 H 1 UNK 0.0621 16 H7 0.4716 -6.6469 -1.2990 H 1 UNK 0.2921 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 1 2 1 5 2 3 ar 6 5 8 1 7 5 4 ar 8 3 4 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 FDBF06975 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0550 -0.1140 -2.4410 N.4 1 UNK 0.2241 2 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0598 3 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0083 4 C2 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0012 5 C3 0.8470 -1.9980 -1.2060 C.ar 1 UNK 0.0000 6 C4 2.0420 -2.5750 -0.8180 C.ar 1 UNK -0.0533 7 C5 2.1610 -3.9500 -0.7650 C.ar 1 UNK -0.0613 8 C6 1.0840 -4.7530 -1.1110 C.ar 1 UNK -0.0617 9 C7 -0.1120 -4.1710 -1.5060 C.ar 1 UNK -0.0613 10 C8 -0.2280 -2.7950 -1.5520 C.ar 1 UNK -0.0533 11 H 0.4228 -0.4429 -3.2800 H 1 UNK 0.2000 12 H1 -0.1428 0.9016 -2.4758 H 1 UNK 0.2000 13 H2 -0.9832 -0.5340 -2.3916 H 1 UNK 0.2000 14 H3 -0.5197 1.8712 0.8904 H 1 UNK 0.0232 15 H4 -0.5368 1.8801 -0.8568 H 1 UNK 0.0232 16 H5 0.9848 1.8965 0.0021 H 1 UNK 0.0232 17 H6 0.5198 -0.3582 0.8688 H 1 UNK 0.0321 18 H7 -1.0017 -0.3748 0.0101 H 1 UNK 0.0321 19 H8 1.6916 -0.0562 -1.3089 H 1 UNK 0.0903 20 H9 2.8457 -1.9779 -0.5678 H 1 UNK 0.0622 21 H10 3.0509 -4.3799 -0.4681 H 1 UNK 0.0618 22 H11 1.1721 -5.7806 -1.0747 H 1 UNK 0.0618 23 H12 -0.9146 -4.7657 -1.7653 H 1 UNK 0.0618 24 H13 -1.1178 -2.3620 -1.8449 H 1 UNK 0.0622 @BOND 1 1 4 1 2 10 9 ar 3 10 5 ar 4 9 8 ar 5 4 5 1 6 4 3 1 7 5 6 ar 8 8 7 ar 9 6 7 ar 10 3 2 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 4 19 1 20 6 20 1 21 7 21 1 22 8 22 1 23 9 23 1 24 10 24 1 @MOLECULE FDBF06977 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4610 -6.6350 -0.6490 C.3 1 UNK 0.3893 2 F 3.4600 -6.2020 -1.5280 F 1 UNK -0.1663 3 F1 2.7510 -6.1880 0.6440 F 1 UNK -0.1663 4 C1 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0397 5 C2 0.8470 -1.9980 -1.2060 C.ar 1 UNK -0.0502 6 C3 2.0420 -2.5750 -0.8180 C.ar 1 UNK -0.0554 7 C4 2.1610 -3.9500 -0.7650 C.ar 1 UNK -0.0195 8 C5 1.0840 -4.7530 -1.1110 C.ar 1 UNK 0.1269 9 C6 -0.1120 -4.1710 -1.5060 C.ar 1 UNK -0.0195 10 C7 -0.2280 -2.7950 -1.5520 C.ar 1 UNK -0.0554 11 O 1.2000 -6.1060 -1.0650 O.3 1 UNK -0.4342 12 H 2.4192 -7.7042 -0.6547 H 1 UNK 0.1520 13 H1 -0.2690 -0.2345 -1.5761 H 1 UNK 0.0278 14 H2 1.4332 -0.1008 -1.9472 H 1 UNK 0.0278 15 H3 0.8982 -0.0903 -0.2839 H 1 UNK 0.0278 16 H4 2.8457 -1.9779 -0.5678 H 1 UNK 0.0621 17 H5 3.0509 -4.3799 -0.4681 H 1 UNK 0.0654 18 H6 -0.9146 -4.7657 -1.7653 H 1 UNK 0.0654 19 H7 -1.1178 -2.3620 -1.8449 H 1 UNK 0.0621 @BOND 1 10 9 ar 2 10 5 ar 3 2 1 1 4 9 8 ar 5 4 5 1 6 5 6 ar 7 8 11 1 8 8 7 ar 9 11 1 1 10 6 7 ar 11 1 3 1 12 1 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 @MOLECULE FDBF06978 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0650 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0519 3 C2 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0279 4 C3 0.8470 -1.9980 -1.2060 C.ar 1 UNK -0.0471 5 C4 2.0420 -2.5750 -0.8180 C.ar 1 UNK -0.0551 6 C5 2.1610 -3.9500 -0.7650 C.ar 1 UNK -0.0199 7 C6 1.0840 -4.7530 -1.1110 C.ar 1 UNK 0.1169 8 C7 -0.1120 -4.1710 -1.5060 C.ar 1 UNK -0.0199 9 C8 -0.2280 -2.7950 -1.5520 C.ar 1 UNK -0.0551 10 O 1.2000 -6.1060 -1.0650 O.3 1 UNK -0.5068 11 H -0.5197 1.8712 0.8904 H 1 UNK 0.0230 12 H1 -0.5368 1.8801 -0.8568 H 1 UNK 0.0230 13 H2 0.9848 1.8965 0.0021 H 1 UNK 0.0230 14 H3 0.5198 -0.3582 0.8688 H 1 UNK 0.0266 15 H4 -1.0017 -0.3748 0.0101 H 1 UNK 0.0266 16 H5 0.1532 -0.2167 -2.1215 H 1 UNK 0.0313 17 H6 1.6918 -0.0567 -1.3092 H 1 UNK 0.0313 18 H7 2.8457 -1.9779 -0.5678 H 1 UNK 0.0621 19 H8 3.0509 -4.3799 -0.4681 H 1 UNK 0.0654 20 H9 -0.9146 -4.7657 -1.7653 H 1 UNK 0.0654 21 H10 -1.1178 -2.3620 -1.8449 H 1 UNK 0.0621 22 H11 0.4716 -6.6469 -1.2990 H 1 UNK 0.2921 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 3 4 1 5 3 2 1 6 4 5 ar 7 7 10 1 8 7 6 ar 9 5 6 ar 10 2 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 5 18 1 19 6 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF06979 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0550 -0.1140 -2.4410 N.pl3 1 UNK -0.3278 2 C 0.1120 1.1430 -2.9990 C.ar 1 UNK 0.1407 3 N1 0.9700 2.0100 -2.4700 N.ar 1 UNK -0.2195 4 C1 1.1350 3.2040 -3.0020 C.ar 1 UNK 0.1184 5 N2 0.4570 3.5920 -4.0630 N.ar 1 UNK -0.2390 6 C2 -0.4220 2.7870 -4.6450 C.ar 1 UNK 0.0615 7 C3 -0.6240 1.5230 -4.1250 C.ar 1 UNK 0.1015 8 Cl -1.7640 0.4340 -4.8530 Cl 1 UNK -0.0781 9 C4 -1.1900 3.2460 -5.8570 C.3 1 UNK -0.0208 10 C5 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0639 11 C6 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0403 12 C7 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0102 13 H -0.6926 -0.7493 -2.8398 H 1 UNK 0.1475 14 H1 1.8143 3.8535 -2.5757 H 1 UNK 0.1047 15 H2 -1.8452 2.4646 -6.1811 H 1 UNK 0.0293 16 H3 -0.5052 3.4863 -6.6433 H 1 UNK 0.0293 17 H4 -1.7651 4.1131 -5.6075 H 1 UNK 0.0293 18 H5 -0.5197 1.8712 0.8904 H 1 UNK 0.0230 19 H6 -0.5368 1.8801 -0.8568 H 1 UNK 0.0230 20 H7 0.9848 1.8965 0.0021 H 1 UNK 0.0230 21 H8 0.5198 -0.3582 0.8688 H 1 UNK 0.0278 22 H9 -1.0017 -0.3748 0.0101 H 1 UNK 0.0278 23 H10 1.6917 -0.0564 -1.3090 H 1 UNK 0.0461 24 H11 0.8097 -1.5624 -1.2206 H 1 UNK 0.0461 @BOND 1 9 6 1 2 8 7 1 3 6 7 ar 4 6 5 ar 5 7 2 ar 6 5 4 ar 7 4 3 ar 8 2 3 ar 9 2 1 1 10 1 12 1 11 12 11 1 12 11 10 1 13 1 13 1 14 4 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 12 23 1 24 12 24 1 @MOLECULE FDBF06981 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.4610 -6.6350 -0.6490 C.3 1 UNK 0.3893 2 F 3.4600 -6.2020 -1.5280 F 1 UNK -0.1663 3 F1 2.7510 -6.1880 0.6440 F 1 UNK -0.1663 4 N -0.0550 -0.1140 -2.4410 N.4 1 UNK 0.2218 5 C1 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0094 6 C2 0.8470 -1.9980 -1.2060 C.ar 1 UNK -0.0028 7 C3 2.0420 -2.5750 -0.8180 C.ar 1 UNK -0.0501 8 C4 2.1610 -3.9500 -0.7650 C.ar 1 UNK -0.0193 9 C5 1.0840 -4.7530 -1.1110 C.ar 1 UNK 0.1269 10 C6 -0.1120 -4.1710 -1.5060 C.ar 1 UNK -0.0193 11 C7 -0.2280 -2.7950 -1.5520 C.ar 1 UNK -0.0501 12 O 1.2000 -6.1060 -1.0650 O.3 1 UNK -0.4342 13 H 2.4192 -7.7042 -0.6547 H 1 UNK 0.1520 14 H1 -0.1426 0.9016 -2.4760 H 1 UNK 0.1997 15 H2 -0.9833 -0.5338 -2.3914 H 1 UNK 0.1997 16 H3 0.4226 -0.4432 -3.2800 H 1 UNK 0.1997 17 H4 0.2170 -0.1518 -0.3768 H 1 UNK 0.0866 18 H5 1.6918 -0.0566 -1.3086 H 1 UNK 0.0866 19 H6 2.8457 -1.9779 -0.5678 H 1 UNK 0.0623 20 H7 3.0509 -4.3799 -0.4681 H 1 UNK 0.0654 21 H8 -0.9146 -4.7657 -1.7653 H 1 UNK 0.0654 22 H9 -1.1178 -2.3620 -1.8449 H 1 UNK 0.0623 @BOND 1 4 5 1 2 11 10 ar 3 11 6 ar 4 2 1 1 5 10 9 ar 6 5 6 1 7 6 7 ar 8 9 12 1 9 9 8 ar 10 12 1 1 11 7 8 ar 12 1 3 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 7 19 1 20 8 20 1 21 10 21 1 22 11 22 1 @MOLECULE FDBF06982 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0550 -0.1140 -2.4410 N.pl3 1 UNK -0.3237 2 C 0.1120 1.1430 -2.9990 C.ar 1 UNK 0.1409 3 N1 0.9700 2.0100 -2.4700 N.ar 1 UNK -0.2194 4 C1 1.1350 3.2040 -3.0020 C.ar 1 UNK 0.1184 5 N2 0.4570 3.5920 -4.0630 N.ar 1 UNK -0.2390 6 C2 -0.4220 2.7870 -4.6450 C.ar 1 UNK 0.0615 7 C3 -0.6240 1.5230 -4.1250 C.ar 1 UNK 0.1015 8 Cl -1.7640 0.4340 -4.8530 Cl 1 UNK -0.0781 9 C4 -1.1900 3.2460 -5.8570 C.3 1 UNK -0.0208 10 C5 0.7180 -0.4970 -1.2570 C.3 1 UNK 0.0357 11 C6 0.8470 -1.9980 -1.2060 C.ar 1 UNK -0.0301 12 C7 2.0420 -2.5750 -0.8180 C.ar 1 UNK -0.0536 13 C8 2.1610 -3.9500 -0.7650 C.ar 1 UNK -0.0199 14 C9 1.0840 -4.7530 -1.1110 C.ar 1 UNK 0.1169 15 C10 -0.1120 -4.1710 -1.5060 C.ar 1 UNK -0.0199 16 C11 -0.2280 -2.7950 -1.5520 C.ar 1 UNK -0.0536 17 O 1.2000 -6.1060 -1.0650 O.3 1 UNK -0.5068 18 H -0.6926 -0.7493 -2.8398 H 1 UNK 0.1478 19 H1 1.8143 3.8535 -2.5757 H 1 UNK 0.1047 20 H2 -1.8452 2.4646 -6.1811 H 1 UNK 0.0293 21 H3 -0.5052 3.4863 -6.6433 H 1 UNK 0.0293 22 H4 -1.7651 4.1131 -5.6075 H 1 UNK 0.0293 23 H5 0.2170 -0.1518 -0.3768 H 1 UNK 0.0511 24 H6 1.6918 -0.0566 -1.3086 H 1 UNK 0.0511 25 H7 2.8457 -1.9779 -0.5678 H 1 UNK 0.0622 26 H8 3.0509 -4.3799 -0.4681 H 1 UNK 0.0654 27 H9 -0.9146 -4.7657 -1.7653 H 1 UNK 0.0654 28 H10 -1.1178 -2.3620 -1.8449 H 1 UNK 0.0622 29 H11 0.4716 -6.6469 -1.2990 H 1 UNK 0.2921 @BOND 1 9 6 1 2 8 7 1 3 6 7 ar 4 6 5 ar 5 7 2 ar 6 5 4 ar 7 4 3 ar 8 2 3 ar 9 2 1 1 10 1 10 1 11 16 15 ar 12 16 11 ar 13 15 14 ar 14 10 11 1 15 11 12 ar 16 14 17 1 17 14 13 ar 18 12 13 ar 19 1 18 1 20 4 19 1 21 9 20 1 22 9 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 12 25 1 27 13 26 1 28 15 27 1 29 16 28 1 30 17 29 1 @MOLECULE FDBF06983 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1120 1.1430 -2.9990 C.ar 1 UNK 0.0493 2 N 0.9700 2.0100 -2.4700 N.ar 1 UNK -0.2422 3 C1 1.1350 3.2040 -3.0020 C.ar 1 UNK 0.1163 4 N1 0.4570 3.5920 -4.0630 N.ar 1 UNK -0.2392 5 C2 -0.4220 2.7870 -4.6450 C.ar 1 UNK 0.0597 6 C3 -0.6240 1.5230 -4.1250 C.ar 1 UNK 0.0800 7 Cl -1.7640 0.4340 -4.8530 Cl 1 UNK -0.0801 8 C4 -1.1900 3.2460 -5.8570 C.3 1 UNK -0.0208 9 H -0.0086 0.2053 -2.5853 H 1 UNK 0.0845 10 H1 1.8143 3.8535 -2.5757 H 1 UNK 0.1047 11 H2 -0.8982 4.2446 -6.1070 H 1 UNK 0.0293 12 H3 -2.2384 3.2234 -5.6445 H 1 UNK 0.0293 13 H4 -0.9788 2.5960 -6.6803 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 8 1 8 6 7 1 9 1 9 1 10 3 10 1 11 8 11 1 12 8 12 1 13 8 13 1 @MOLECULE FDBF06984 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9500 1.7620 -0.7310 C.2 1 UNK 0.0055 2 C1 1.4150 0.3660 -1.0820 C.2 1 UNK 0.2435 3 N 1.2720 -0.4270 -0.0120 N.am 1 UNK -0.2493 4 C2 0.7710 0.1840 1.0680 C.2 1 UNK 0.2435 5 C3 0.5090 1.6380 0.7410 C.2 1 UNK 0.0055 6 O 0.5600 -0.3440 2.1390 O.2 1 UNK -0.2704 7 O1 1.8480 0.0200 -2.1600 O.2 1 UNK -0.2704 8 H 0.9322 2.5992 -1.3341 H 1 UNK 0.0671 9 H1 1.5155 -1.3809 -0.0195 H 1 UNK 0.1581 10 H2 0.1261 2.3722 1.3570 H 1 UNK 0.0671 @BOND 1 1 2 1 2 1 5 2 3 2 3 am 4 2 7 2 5 3 4 am 6 4 5 1 7 4 6 2 8 1 8 1 9 3 9 1 10 5 10 1 @MOLECULE FDBF06985 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4130 -2.0630 0.0040 C.3 1 UNK -0.0488 2 C1 -2.8260 -2.5850 0.0150 C.3 1 UNK 0.0727 3 C2 -3.5060 -2.8250 -1.1780 C.2 1 UNK 0.2458 4 N -4.7490 -3.2910 -1.1290 N.am 1 UNK -0.1685 5 C3 -5.3420 -3.5130 0.0340 C.2 1 UNK 0.1087 6 N1 -4.7220 -3.2890 1.1830 N.2 1 UNK -0.2466 7 C4 -3.4800 -2.8310 1.2080 C.2 1 UNK 0.0289 8 O -2.9040 -2.5990 -2.3700 O.2 1 UNK -0.2730 9 C5 -2.7870 -2.5790 2.5220 C.3 1 UNK -0.0255 10 H -1.0866 -1.9387 -1.0074 H 1 UNK 0.0240 11 H1 -0.7717 -2.7593 0.5027 H 1 UNK 0.0240 12 H2 -1.3771 -1.1203 0.5088 H 1 UNK 0.0240 13 H3 -1.7689 -2.4197 0.0252 H 1 UNK 0.0453 14 H4 -6.3105 -3.8691 0.0455 H 1 UNK 0.1019 15 H5 -1.7980 -2.2137 2.3393 H 1 UNK 0.0289 16 H6 -2.7331 -3.4918 3.0776 H 1 UNK 0.0289 17 H7 -3.3377 -1.8525 3.0821 H 1 UNK 0.0289 @BOND 1 8 3 2 2 3 4 1 3 3 2 1 4 4 5 2 5 1 2 1 6 2 7 1 7 5 6 1 8 6 7 2 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 9 15 1 16 9 16 1 17 9 17 1 @MOLECULE FDBF06986 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8260 -2.5850 0.0150 C.3 1 UNK 0.0959 2 C1 -3.5060 -2.8250 -1.1780 C.2 1 UNK 0.3165 3 N -4.7490 -3.2910 -1.1290 N.am 1 UNK -0.0030 4 C2 -5.3420 -3.5130 0.0340 C.2 1 UNK 0.4131 5 N1 -4.7220 -3.2890 1.1830 N.2 1 UNK -0.0825 6 C3 -3.4800 -2.8310 1.2080 C.2 1 UNK 0.1036 7 O -2.9040 -2.5990 -2.3700 O.2 1 UNK -0.2537 8 C4 -2.7870 -2.5790 2.5220 C.3 1 UNK -0.0100 9 N2 -6.6400 -3.9920 0.0490 N.pl3 1 UNK -0.2271 10 C5 -7.3130 -4.2450 1.3260 C.3 1 UNK 0.0491 11 C6 -7.3420 -4.2470 -1.2120 C.3 1 UNK 0.0491 12 H -2.5446 -1.5527 0.0160 H 1 UNK 0.0449 13 H1 -2.0231 -3.2922 0.0057 H 1 UNK 0.0449 14 H2 -1.7980 -2.2137 2.3393 H 1 UNK 0.0303 15 H3 -2.7331 -3.4918 3.0776 H 1 UNK 0.0303 16 H4 -3.3377 -1.8525 3.0821 H 1 UNK 0.0303 17 H5 -8.3021 -4.6093 1.1419 H 1 UNK 0.0597 18 H6 -7.3666 -3.3356 1.8872 H 1 UNK 0.0597 19 H7 -6.7617 -4.9748 1.8813 H 1 UNK 0.0597 20 H8 -6.6992 -4.0067 -2.0330 H 1 UNK 0.0597 21 H9 -8.2224 -3.6407 -1.2590 H 1 UNK 0.0597 22 H10 -7.6169 -5.2797 -1.2646 H 1 UNK 0.0597 @BOND 1 7 2 2 2 11 9 1 3 2 3 1 4 2 1 1 5 3 4 2 6 1 6 1 7 4 9 1 8 4 5 1 9 9 10 1 10 5 6 2 11 6 8 1 12 1 12 1 13 1 13 1 14 8 14 1 15 8 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 FDBF06987 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4130 -2.0630 0.0040 C.3 1 UNK -0.0395 2 C1 -2.8260 -2.5850 0.0150 C.3 1 UNK 0.0753 3 C2 -3.5060 -2.8250 -1.1780 C.2 1 UNK 0.2461 4 N -4.7490 -3.2910 -1.1290 N.am 1 UNK -0.1685 5 C3 -5.3420 -3.5130 0.0340 C.2 1 UNK 0.1087 6 N1 -4.7220 -3.2890 1.1830 N.2 1 UNK -0.2466 7 C4 -3.4800 -2.8310 1.2080 C.2 1 UNK 0.0292 8 O -2.9040 -2.5990 -2.3700 O.2 1 UNK -0.2729 9 C5 -2.7870 -2.5790 2.5220 C.3 1 UNK -0.0255 10 C6 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0642 11 H -0.8952 -2.4178 0.8705 H 1 UNK 0.0273 12 H1 -0.9129 -2.4074 -0.8770 H 1 UNK 0.0273 13 H2 -1.7689 -2.4197 0.0252 H 1 UNK 0.0455 14 H3 -6.3105 -3.8691 0.0455 H 1 UNK 0.1019 15 H4 -1.7980 -2.2137 2.3393 H 1 UNK 0.0289 16 H5 -2.7331 -3.4918 3.0776 H 1 UNK 0.0289 17 H6 -3.3377 -1.8525 3.0821 H 1 UNK 0.0289 18 H7 -1.9330 -0.1890 0.8939 H 1 UNK 0.0230 19 H8 -1.9510 -0.1790 -0.8533 H 1 UNK 0.0230 20 H9 -0.4290 -0.1641 0.0048 H 1 UNK 0.0230 @BOND 1 8 3 2 2 3 4 1 3 3 2 1 4 4 5 2 5 1 10 1 6 1 2 1 7 2 7 1 8 5 6 1 9 6 7 2 10 7 9 1 11 1 11 1 12 1 12 1 13 2 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 FDBF06988 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4130 -2.0630 0.0040 C.3 1 UNK -0.0460 2 C1 -2.8260 -2.5850 0.0150 C.3 1 UNK 0.1043 3 C2 -3.5060 -2.8250 -1.1780 C.2 1 UNK 0.3192 4 N -4.7490 -3.2910 -1.1290 N.am 1 UNK -0.0027 5 C3 -5.3420 -3.5130 0.0340 C.2 1 UNK 0.4131 6 N1 -4.7220 -3.2890 1.1830 N.2 1 UNK -0.0823 7 C4 -3.4800 -2.8310 1.2080 C.2 1 UNK 0.1064 8 O -2.9040 -2.5990 -2.3700 O.2 1 UNK -0.2534 9 C5 -2.7870 -2.5790 2.5220 C.3 1 UNK -0.0098 10 N2 -6.6400 -3.9920 0.0490 N.pl3 1 UNK -0.2271 11 C6 -7.3130 -4.2450 1.3260 C.3 1 UNK 0.0491 12 C7 -7.3420 -4.2470 -1.2120 C.3 1 UNK 0.0491 13 H -1.0866 -1.9387 -1.0074 H 1 UNK 0.0241 14 H1 -0.7717 -2.7593 0.5027 H 1 UNK 0.0241 15 H2 -1.3771 -1.1203 0.5088 H 1 UNK 0.0241 16 H3 -1.7689 -2.4197 0.0252 H 1 UNK 0.0483 17 H4 -1.7980 -2.2137 2.3393 H 1 UNK 0.0303 18 H5 -2.7331 -3.4918 3.0776 H 1 UNK 0.0303 19 H6 -3.3377 -1.8525 3.0821 H 1 UNK 0.0303 20 H7 -8.3021 -4.6093 1.1419 H 1 UNK 0.0597 21 H8 -7.3666 -3.3356 1.8872 H 1 UNK 0.0597 22 H9 -6.7617 -4.9748 1.8813 H 1 UNK 0.0597 23 H10 -6.6992 -4.0067 -2.0330 H 1 UNK 0.0597 24 H11 -8.2224 -3.6407 -1.2590 H 1 UNK 0.0597 25 H12 -7.6169 -5.2797 -1.2646 H 1 UNK 0.0597 @BOND 1 8 3 2 2 12 10 1 3 3 4 1 4 3 2 1 5 4 5 2 6 1 2 1 7 2 7 1 8 5 10 1 9 5 6 1 10 10 11 1 11 6 7 2 12 7 9 1 13 1 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 9 17 1 18 9 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 FDBF06989 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4130 -2.0630 0.0040 C.3 1 UNK -0.0367 2 C1 -2.8260 -2.5850 0.0150 C.3 1 UNK 0.1069 3 C2 -3.5060 -2.8250 -1.1780 C.2 1 UNK 0.3195 4 N -4.7490 -3.2910 -1.1290 N.am 1 UNK -0.0027 5 C3 -5.3420 -3.5130 0.0340 C.2 1 UNK 0.4131 6 N1 -4.7220 -3.2890 1.1830 N.2 1 UNK -0.0823 7 C4 -3.4800 -2.8310 1.2080 C.2 1 UNK 0.1067 8 O -2.9040 -2.5990 -2.3700 O.2 1 UNK -0.2534 9 C5 -2.7870 -2.5790 2.5220 C.3 1 UNK -0.0098 10 C6 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0641 11 N2 -6.6400 -3.9920 0.0490 N.pl3 1 UNK -0.2271 12 C7 -7.3130 -4.2450 1.3260 C.3 1 UNK 0.0491 13 C8 -7.3420 -4.2470 -1.2120 C.3 1 UNK 0.0491 14 H -0.8952 -2.4178 0.8705 H 1 UNK 0.0274 15 H1 -0.9129 -2.4074 -0.8770 H 1 UNK 0.0274 16 H2 -1.7689 -2.4197 0.0252 H 1 UNK 0.0485 17 H3 -1.7980 -2.2137 2.3393 H 1 UNK 0.0303 18 H4 -2.7331 -3.4918 3.0776 H 1 UNK 0.0303 19 H5 -3.3377 -1.8525 3.0821 H 1 UNK 0.0303 20 H6 -1.9330 -0.1890 0.8939 H 1 UNK 0.0230 21 H7 -1.9510 -0.1790 -0.8533 H 1 UNK 0.0230 22 H8 -0.4290 -0.1641 0.0048 H 1 UNK 0.0230 23 H9 -8.3021 -4.6093 1.1419 H 1 UNK 0.0597 24 H10 -7.3666 -3.3356 1.8872 H 1 UNK 0.0597 25 H11 -6.7617 -4.9748 1.8813 H 1 UNK 0.0597 26 H12 -6.6992 -4.0067 -2.0330 H 1 UNK 0.0597 27 H13 -8.2224 -3.6407 -1.2590 H 1 UNK 0.0597 28 H14 -7.6169 -5.2797 -1.2646 H 1 UNK 0.0597 @BOND 1 8 3 2 2 13 11 1 3 3 4 1 4 3 2 1 5 4 5 2 6 1 10 1 7 1 2 1 8 2 7 1 9 5 11 1 10 5 6 1 11 11 12 1 12 6 7 2 13 7 9 1 14 1 14 1 15 1 15 1 16 2 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 12 23 1 24 12 24 1 25 12 25 1 26 13 26 1 27 13 27 1 28 13 28 1 @MOLECULE FDBF06990 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8260 -2.5850 0.0150 C.3 1 UNK 0.0642 2 C1 -3.5060 -2.8250 -1.1780 C.2 1 UNK 0.2430 3 N -4.7490 -3.2910 -1.1290 N.am 1 UNK -0.1687 4 C2 -5.3420 -3.5130 0.0340 C.2 1 UNK 0.1087 5 N1 -4.7220 -3.2890 1.1830 N.2 1 UNK -0.2469 6 C3 -3.4800 -2.8310 1.2080 C.2 1 UNK 0.0261 7 O -2.9040 -2.5990 -2.3700 O.2 1 UNK -0.2733 8 C4 -2.7870 -2.5790 2.5220 C.3 1 UNK -0.0258 9 H -2.5446 -1.5527 0.0160 H 1 UNK 0.0420 10 H1 -2.0231 -3.2922 0.0057 H 1 UNK 0.0420 11 H2 -6.3105 -3.8691 0.0455 H 1 UNK 0.1019 12 H3 -1.7980 -2.2137 2.3393 H 1 UNK 0.0289 13 H4 -2.7331 -3.4918 3.0776 H 1 UNK 0.0289 14 H5 -3.3377 -1.8525 3.0821 H 1 UNK 0.0289 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 2 5 3 4 2 6 4 5 1 7 5 6 2 8 6 8 1 9 1 9 1 10 1 10 1 11 4 11 1 12 8 12 1 13 8 13 1 14 8 14 1 @MOLECULE FDBF06991 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1660 -0.7000 0.0370 C.ar 1 UNK -0.0617 2 C1 -1.2320 -2.0930 0.0160 C.ar 1 UNK -0.0612 3 C2 -2.4590 -2.7260 0.0250 C.ar 1 UNK -0.0546 4 C3 -3.6330 -1.9680 0.0440 C.ar 1 UNK -0.0249 5 C4 -3.5600 -0.5730 0.0590 C.ar 1 UNK -0.0546 6 C5 -2.3320 0.0530 0.0560 C.ar 1 UNK -0.0612 7 C6 -4.9480 -2.6410 0.0480 C.2 1 UNK -0.0497 8 C7 -5.3380 -3.3830 -1.0280 C.2 1 UNK 0.0009 9 C8 -6.5960 -4.0270 -1.0240 C.2 1 UNK 0.2396 10 O -7.3010 -3.9800 -0.0320 O.2 1 UNK -0.2706 11 N -7.0160 -4.6920 -2.1180 N.am 1 UNK -0.2936 12 C9 -8.2640 -5.4720 -2.0980 C.3 1 UNK 0.0385 13 C10 -9.1110 -5.0530 -3.3100 C.3 1 UNK 0.0635 14 O1 -8.3170 -5.1560 -4.4950 O.3 1 UNK -0.3767 15 C11 -7.1810 -4.2890 -4.5160 C.3 1 UNK 0.0635 16 C12 -6.2380 -4.6640 -3.3670 C.3 1 UNK 0.0385 17 H -0.2483 -0.2280 0.0384 H 1 UNK 0.0618 18 H1 -0.3638 -2.6505 -0.0063 H 1 UNK 0.0618 19 H2 -2.5091 -3.7568 0.0177 H 1 UNK 0.0623 20 H3 -4.4255 -0.0111 0.0723 H 1 UNK 0.0623 21 H4 -2.2793 1.0836 0.0679 H 1 UNK 0.0618 22 H5 -5.5717 -2.5497 0.8651 H 1 UNK 0.0625 23 H6 -4.7143 -3.4742 -1.8452 H 1 UNK 0.0670 24 H7 -8.0394 -6.5165 -2.1567 H 1 UNK 0.0487 25 H8 -8.8005 -5.2882 -1.1906 H 1 UNK 0.0487 26 H9 -9.9619 -5.6966 -3.3920 H 1 UNK 0.0575 27 H10 -9.4430 -4.0434 -3.1856 H 1 UNK 0.0575 28 H11 -7.5025 -3.2752 -4.3985 H 1 UNK 0.0575 29 H12 -6.6682 -4.3917 -5.4495 H 1 UNK 0.0575 30 H13 -5.4561 -3.9377 -3.2895 H 1 UNK 0.0487 31 H14 -5.8000 -5.6231 -3.5489 H 1 UNK 0.0487 @BOND 1 15 14 1 2 15 16 1 3 14 13 1 4 16 11 1 5 13 12 1 6 11 12 1 7 11 9 am 8 8 9 1 9 8 7 2 10 9 10 2 11 2 3 ar 12 2 1 ar 13 3 4 ar 14 1 6 ar 15 4 7 1 16 4 5 ar 17 6 5 ar 18 1 17 1 19 2 18 1 20 3 19 1 21 5 20 1 22 6 21 1 23 7 22 1 24 8 23 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 15 28 1 30 15 29 1 31 16 30 1 32 16 31 1 @MOLECULE FDBF06992 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.8410 -2.5090 1.2180 C.ar 1 UNK -0.0248 2 C1 -6.1560 -3.6300 1.9890 C.ar 1 UNK -0.0532 3 C2 -6.9860 -3.4990 3.0830 C.ar 1 UNK -0.0428 4 C3 -7.5160 -2.2620 3.4100 C.ar 1 UNK 0.0410 5 C4 -7.2130 -1.1480 2.6450 C.ar 1 UNK -0.0428 6 C5 -6.3790 -1.2640 1.5530 C.ar 1 UNK -0.0532 7 Cl -8.5660 -2.1070 4.7840 Cl 1 UNK -0.0835 8 C6 -4.9480 -2.6410 0.0480 C.2 1 UNK -0.0497 9 C7 -5.3380 -3.3830 -1.0280 C.2 1 UNK 0.0009 10 C8 -6.5960 -4.0270 -1.0240 C.2 1 UNK 0.2396 11 O -7.3010 -3.9800 -0.0320 O.2 1 UNK -0.2706 12 N -7.0160 -4.6920 -2.1180 N.am 1 UNK -0.2936 13 C9 -8.2640 -5.4720 -2.0980 C.3 1 UNK 0.0385 14 C10 -9.1110 -5.0530 -3.3100 C.3 1 UNK 0.0635 15 O1 -8.3170 -5.1560 -4.4950 O.3 1 UNK -0.3767 16 C11 -7.1810 -4.2890 -4.5160 C.3 1 UNK 0.0635 17 C12 -6.2380 -4.6640 -3.3670 C.3 1 UNK 0.0385 18 H -5.7689 -4.5539 1.7410 H 1 UNK 0.0624 19 H1 -7.2125 -4.3247 3.6591 H 1 UNK 0.0632 20 H2 -7.6122 -0.2292 2.8927 H 1 UNK 0.0632 21 H3 -6.1528 -0.4330 0.9845 H 1 UNK 0.0624 22 H4 -4.0289 -2.1716 0.0450 H 1 UNK 0.0625 23 H5 -4.7143 -3.4742 -1.8452 H 1 UNK 0.0670 24 H6 -8.0394 -6.5165 -2.1567 H 1 UNK 0.0487 25 H7 -8.8005 -5.2882 -1.1906 H 1 UNK 0.0487 26 H8 -9.9619 -5.6966 -3.3920 H 1 UNK 0.0575 27 H9 -9.4430 -4.0434 -3.1856 H 1 UNK 0.0575 28 H10 -7.5025 -3.2752 -4.3985 H 1 UNK 0.0575 29 H11 -6.6682 -4.3917 -5.4495 H 1 UNK 0.0575 30 H12 -5.4561 -3.9377 -3.2895 H 1 UNK 0.0487 31 H13 -5.8000 -5.6231 -3.5489 H 1 UNK 0.0487 @BOND 1 16 15 1 2 16 17 1 3 15 14 1 4 17 12 1 5 14 13 1 6 12 13 1 7 12 10 am 8 9 10 1 9 9 8 2 10 10 11 2 11 8 1 1 12 1 6 ar 13 1 2 ar 14 6 5 ar 15 2 3 ar 16 5 4 ar 17 3 4 ar 18 4 7 1 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 13 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 16 28 1 30 16 29 1 31 17 30 1 32 17 31 1 @MOLECULE FDBF06993 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.1660 -0.7000 0.0370 C.ar 1 UNK 0.1615 2 C1 -1.2320 -2.0930 0.0160 C.ar 1 UNK 0.1615 3 C2 -2.4590 -2.7260 0.0250 C.ar 1 UNK -0.0163 4 C3 -3.6330 -1.9680 0.0440 C.ar 1 UNK -0.0581 5 C4 -3.5600 -0.5730 0.0590 C.ar 1 UNK -0.0581 6 C5 -2.3320 0.0530 0.0560 C.ar 1 UNK -0.0163 7 C6 0.0360 1.3500 0.0560 C.3 1 UNK 0.0790 8 O 0.0420 -0.0790 0.0340 O.3 1 UNK -0.4915 9 O1 -0.0870 -2.8270 -0.0030 O.3 1 UNK -0.4915 10 C7 -0.2290 -4.2490 -0.0120 C.3 1 UNK 0.0790 11 H -2.5091 -3.7568 0.0177 H 1 UNK 0.0655 12 H1 -4.5519 -2.4378 0.0469 H 1 UNK 0.0619 13 H2 -4.4255 -0.0111 0.0723 H 1 UNK 0.0619 14 H3 -2.2793 1.0836 0.0679 H 1 UNK 0.0655 15 H4 1.0432 1.7110 0.0511 H 1 UNK 0.0660 16 H5 -0.4608 1.6910 0.9402 H 1 UNK 0.0660 17 H6 -0.4789 1.7178 -0.8068 H 1 UNK 0.0660 18 H7 0.7393 -4.7040 -0.0268 H 1 UNK 0.0660 19 H8 -0.7766 -4.5473 -0.8815 H 1 UNK 0.0660 20 H9 -0.7560 -4.5604 0.8656 H 1 UNK 0.0660 @BOND 1 10 9 1 2 9 2 1 3 2 3 ar 4 2 1 ar 5 3 4 ar 6 8 1 1 7 8 7 1 8 1 6 ar 9 4 5 ar 10 6 5 ar 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 10 18 1 19 10 19 1 20 10 20 1 @MOLECULE FDBF06994 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9480 -2.6410 0.0480 C.2 1 UNK -0.0938 2 C1 -5.3380 -3.3830 -1.0280 C.2 1 UNK -0.0067 3 C2 -6.5960 -4.0270 -1.0240 C.2 1 UNK 0.2390 4 O -7.3010 -3.9800 -0.0320 O.2 1 UNK -0.2706 5 N -7.0160 -4.6920 -2.1180 N.am 1 UNK -0.2936 6 C3 -8.2640 -5.4720 -2.0980 C.3 1 UNK 0.0385 7 C4 -9.1110 -5.0530 -3.3100 C.3 1 UNK 0.0635 8 O1 -8.3170 -5.1560 -4.4950 O.3 1 UNK -0.3767 9 C5 -7.1810 -4.2890 -4.5160 C.3 1 UNK 0.0635 10 C6 -6.2380 -4.6640 -3.3670 C.3 1 UNK 0.0385 11 H -4.0293 -2.1708 0.0449 H 1 UNK 0.0536 12 H1 -5.5716 -2.5498 0.8652 H 1 UNK 0.0536 13 H2 -4.7143 -3.4742 -1.8452 H 1 UNK 0.0663 14 H3 -8.8012 -5.2729 -1.1943 H 1 UNK 0.0487 15 H4 -8.0466 -6.5187 -2.1428 H 1 UNK 0.0487 16 H5 -9.4390 -4.0422 -3.1854 H 1 UNK 0.0575 17 H6 -9.9644 -5.6933 -3.3916 H 1 UNK 0.0575 18 H7 -7.5025 -3.2752 -4.3985 H 1 UNK 0.0575 19 H8 -6.6682 -4.3917 -5.4495 H 1 UNK 0.0575 20 H9 -5.8121 -5.6285 -3.5492 H 1 UNK 0.0487 21 H10 -5.4471 -3.9472 -3.2916 H 1 UNK 0.0487 @BOND 1 1 2 2 2 2 3 1 3 3 4 2 4 3 5 am 5 5 6 1 6 5 10 1 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 9 18 1 19 9 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF06995 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1890 -2.5900 2.1000 O.3 1 UNK -0.5065 2 C 0.1730 1.7900 -0.0530 C.3 1 UNK -0.0396 3 C1 0.2010 0.2860 -0.1290 C.ar 1 UNK -0.0470 4 C2 0.1880 -0.4640 1.0310 C.ar 1 UNK -0.0170 5 C3 0.2070 -1.8500 0.9600 C.ar 1 UNK 0.1200 6 C4 0.2520 -2.4780 -0.2760 C.ar 1 UNK -0.0090 7 C5 0.2710 -1.7240 -1.4330 C.ar 1 UNK -0.0551 8 C6 0.2450 -0.3430 -1.3600 C.ar 1 UNK -0.0584 9 C7 0.2800 -3.9830 -0.3560 C.3 1 UNK -0.0363 10 H 0.2018 -3.5257 2.0514 H 1 UNK 0.2921 11 H1 0.1881 2.1975 -1.0423 H 1 UNK 0.0278 12 H2 1.0288 2.1358 0.4883 H 1 UNK 0.0278 13 H3 -0.7178 2.1052 0.4490 H 1 UNK 0.0278 14 H4 0.1642 0.0058 1.9495 H 1 UNK 0.0657 15 H5 0.3046 -2.1913 -2.3525 H 1 UNK 0.0621 16 H6 0.2585 0.2190 -2.2255 H 1 UNK 0.0620 17 H7 0.3136 -4.2851 -1.3819 H 1 UNK 0.0279 18 H8 -0.6000 -4.3811 0.1044 H 1 UNK 0.0279 19 H9 1.1463 -4.3512 0.1528 H 1 UNK 0.0279 @BOND 1 7 8 ar 2 7 6 ar 3 8 3 ar 4 9 6 1 5 6 5 ar 6 3 2 1 7 3 4 ar 8 5 4 ar 9 5 1 1 10 1 10 1 11 2 11 1 12 2 12 1 13 2 13 1 14 4 14 1 15 7 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF06996 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1010 -2.8450 4.4820 C.ar 1 UNK -0.0523 2 C1 0.2370 -2.3990 5.7960 C.ar 1 UNK 0.0087 3 C2 0.0890 -3.3000 6.8510 C.ar 1 UNK -0.0523 4 C3 -0.1780 -4.6280 6.5890 C.ar 1 UNK -0.0611 5 C4 -0.3060 -5.0650 5.2820 C.ar 1 UNK -0.0617 6 C5 -0.1660 -4.1760 4.2320 C.ar 1 UNK -0.0611 7 C6 0.5240 -0.9720 6.0710 C.2 1 UNK 0.1711 8 N -0.4540 -0.1180 6.1680 N.2 1 UNK -0.0795 9 O -1.7950 -0.5690 6.1160 O.2 1 UNK -0.3965 10 C7 1.9240 -0.5170 6.2370 C.2 1 UNK 0.2660 11 N1 2.8920 -1.3820 6.2370 N.am 1 UNK -0.3131 12 O1 2.1930 0.8000 6.3880 O.2 1 UNK -0.2684 13 C8 -2.7620 0.4830 6.1200 C.3 1 UNK 0.1072 14 C9 2.5930 -2.8160 6.2590 C.3 1 UNK 0.0004 15 H 0.1998 -2.1813 3.6979 H 1 UNK 0.0624 16 H1 0.1791 -2.9736 7.8259 H 1 UNK 0.0624 17 H2 -0.2824 -5.2963 7.3685 H 1 UNK 0.0618 18 H3 -0.5069 -6.0589 5.0901 H 1 UNK 0.0618 19 H4 -0.2613 -4.5083 3.2596 H 1 UNK 0.0618 20 H5 3.8271 -1.0743 6.2222 H 1 UNK 0.1487 21 H6 -3.7455 0.0636 6.0792 H 1 UNK 0.0687 22 H7 -2.6073 1.1129 5.2690 H 1 UNK 0.0687 23 H8 -2.6573 1.0603 7.0148 H 1 UNK 0.0687 24 H9 1.5327 -2.9591 6.2731 H 1 UNK 0.0426 25 H10 3.0241 -3.2568 7.1335 H 1 UNK 0.0426 26 H11 3.0039 -3.2794 5.3865 H 1 UNK 0.0426 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 2 7 1 6 2 3 ar 7 7 8 2 8 7 10 1 9 9 13 1 10 9 8 1 11 10 11 am 12 10 12 2 13 11 14 1 14 4 3 ar 15 1 15 1 16 3 16 1 17 4 17 1 18 5 18 1 19 6 19 1 20 11 20 1 21 13 21 1 22 13 22 1 23 13 23 1 24 14 24 1 25 14 25 1 26 14 26 1 @MOLECULE FDBF06997 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2530 -1.8780 3.3370 C.3 1 UNK 0.0788 2 O 0.1890 -2.5900 2.1000 O.3 1 UNK -0.4948 3 C1 0.1730 1.7900 -0.0530 C.3 1 UNK -0.0396 4 C2 0.2010 0.2860 -0.1290 C.ar 1 UNK -0.0470 5 C3 0.1880 -0.4640 1.0310 C.ar 1 UNK -0.0168 6 C4 0.2070 -1.8500 0.9600 C.ar 1 UNK 0.1232 7 C5 0.2520 -2.4780 -0.2760 C.ar 1 UNK -0.0088 8 C6 0.2710 -1.7240 -1.4330 C.ar 1 UNK -0.0551 9 C7 0.2450 -0.3430 -1.3600 C.ar 1 UNK -0.0584 10 C8 0.2800 -3.9830 -0.3560 C.3 1 UNK -0.0362 11 H 0.2309 -2.5731 4.1502 H 1 UNK 0.0660 12 H1 -0.5842 -1.2157 3.4111 H 1 UNK 0.0660 13 H2 1.1601 -1.3119 3.3762 H 1 UNK 0.0660 14 H3 0.1881 2.1975 -1.0423 H 1 UNK 0.0278 15 H4 1.0288 2.1358 0.4883 H 1 UNK 0.0278 16 H5 -0.7178 2.1052 0.4490 H 1 UNK 0.0278 17 H6 0.1642 0.0058 1.9495 H 1 UNK 0.0657 18 H7 0.3046 -2.1913 -2.3525 H 1 UNK 0.0621 19 H8 0.2585 0.2190 -2.2255 H 1 UNK 0.0620 20 H9 0.3136 -4.2851 -1.3819 H 1 UNK 0.0279 21 H10 -0.6000 -4.3811 0.1044 H 1 UNK 0.0279 22 H11 1.1463 -4.3512 0.1528 H 1 UNK 0.0279 @BOND 1 8 9 ar 2 8 7 ar 3 9 4 ar 4 10 7 1 5 7 6 ar 6 4 3 1 7 4 5 ar 8 6 5 ar 9 6 2 1 10 2 1 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 5 17 1 18 8 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF06998 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1010 -2.8450 4.4820 C.ar 1 UNK -0.0410 2 C1 0.2370 -2.3990 5.7960 C.ar 1 UNK 0.0116 3 C2 0.0890 -3.3000 6.8510 C.ar 1 UNK -0.0520 4 C3 -0.1780 -4.6280 6.5890 C.ar 1 UNK -0.0611 5 C4 -0.3060 -5.0650 5.2820 C.ar 1 UNK -0.0615 6 C5 -0.1660 -4.1760 4.2320 C.ar 1 UNK -0.0582 7 C6 0.2530 -1.8780 3.3370 C.3 1 UNK -0.0391 8 C7 0.5240 -0.9720 6.0710 C.2 1 UNK 0.1713 9 N -0.4540 -0.1180 6.1680 N.2 1 UNK -0.0795 10 O -1.7950 -0.5690 6.1160 O.2 1 UNK -0.3965 11 C8 1.9240 -0.5170 6.2370 C.2 1 UNK 0.2660 12 N1 2.8920 -1.3820 6.2370 N.am 1 UNK -0.3131 13 O1 2.1930 0.8000 6.3880 O.2 1 UNK -0.2684 14 C9 -2.7620 0.4830 6.1200 C.3 1 UNK 0.1072 15 C10 2.5930 -2.8160 6.2590 C.3 1 UNK 0.0004 16 H 0.1791 -2.9736 7.8259 H 1 UNK 0.0624 17 H1 -0.2824 -5.2963 7.3685 H 1 UNK 0.0618 18 H2 -0.5069 -6.0589 5.0901 H 1 UNK 0.0618 19 H3 -0.2613 -4.5083 3.2596 H 1 UNK 0.0620 20 H4 0.1163 -2.3970 2.4113 H 1 UNK 0.0278 21 H5 1.2316 -1.4459 3.3626 H 1 UNK 0.0278 22 H6 -0.4809 -1.1042 3.4238 H 1 UNK 0.0278 23 H7 3.8271 -1.0743 6.2222 H 1 UNK 0.1487 24 H8 -3.7455 0.0636 6.0792 H 1 UNK 0.0687 25 H9 -2.6073 1.1129 5.2690 H 1 UNK 0.0687 26 H10 -2.6573 1.0603 7.0148 H 1 UNK 0.0687 27 H11 1.5327 -2.9591 6.2731 H 1 UNK 0.0426 28 H12 3.0241 -3.2568 7.1335 H 1 UNK 0.0426 29 H13 3.0039 -3.2794 5.3865 H 1 UNK 0.0426 @BOND 1 7 1 1 2 6 1 ar 3 6 5 ar 4 1 2 ar 5 5 4 ar 6 2 8 1 7 2 3 ar 8 8 9 2 9 8 11 1 10 10 14 1 11 10 9 1 12 11 12 am 13 11 13 2 14 12 15 1 15 4 3 ar 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 7 22 1 23 12 23 1 24 14 24 1 25 14 25 1 26 14 26 1 27 15 27 1 28 15 28 1 29 15 29 1 @MOLECULE FDBF06999 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1730 1.7900 -0.0530 C.3 1 UNK -0.0397 2 C1 0.2010 0.2860 -0.1290 C.ar 1 UNK -0.0504 3 C2 0.1880 -0.4640 1.0310 C.ar 1 UNK -0.0586 4 C3 0.2070 -1.8500 0.9600 C.ar 1 UNK -0.0586 5 C4 0.2520 -2.4780 -0.2760 C.ar 1 UNK -0.0504 6 C5 0.2710 -1.7240 -1.4330 C.ar 1 UNK -0.0586 7 C6 0.2450 -0.3430 -1.3600 C.ar 1 UNK -0.0586 8 C7 0.2800 -3.9830 -0.3560 C.3 1 UNK -0.0397 9 H 0.1401 2.0948 0.9722 H 1 UNK 0.0278 10 H1 -0.6937 2.1568 -0.5621 H 1 UNK 0.0278 11 H2 1.0527 2.1869 -0.5151 H 1 UNK 0.0278 12 H3 0.1642 0.0058 1.9495 H 1 UNK 0.0620 13 H4 0.1877 -2.4123 1.8252 H 1 UNK 0.0620 14 H5 0.3046 -2.1913 -2.3525 H 1 UNK 0.0620 15 H6 0.2585 0.2190 -2.2255 H 1 UNK 0.0620 16 H7 0.2598 -4.3931 0.6321 H 1 UNK 0.0278 17 H8 1.1732 -4.2971 -0.8543 H 1 UNK 0.0278 18 H9 -0.5731 -4.3271 -0.9025 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 5 6 ar 7 5 8 1 8 6 7 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 17 8 17 1 18 8 18 1 @MOLECULE FDBF07000 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5240 -0.9720 6.0710 C.2 1 UNK 0.1280 2 N -0.4540 -0.1180 6.1680 N.2 1 UNK -0.0881 3 O -1.7950 -0.5690 6.1160 O.2 1 UNK -0.3969 4 C1 1.9240 -0.5170 6.2370 C.2 1 UNK 0.2580 5 N1 2.8920 -1.3820 6.2370 N.am 1 UNK -0.3136 6 O1 2.1930 0.8000 6.3880 O.2 1 UNK -0.2691 7 C2 -2.7620 0.4830 6.1200 C.3 1 UNK 0.1072 8 C3 2.5930 -2.8160 6.2590 C.3 1 UNK 0.0004 9 H 0.3239 -1.9659 5.8785 H 1 UNK 0.0916 10 H1 3.8271 -1.0743 6.2222 H 1 UNK 0.1487 11 H2 -3.7455 0.0636 6.0792 H 1 UNK 0.0687 12 H3 -2.6073 1.1129 5.2690 H 1 UNK 0.0687 13 H4 -2.6573 1.0603 7.0148 H 1 UNK 0.0687 14 H5 1.5327 -2.9591 6.2731 H 1 UNK 0.0426 15 H6 3.0241 -3.2568 7.1335 H 1 UNK 0.0426 16 H7 3.0039 -3.2794 5.3865 H 1 UNK 0.0426 @BOND 1 1 2 2 2 1 4 1 3 2 3 1 4 3 7 1 5 4 5 am 6 4 6 2 7 5 8 1 8 1 9 1 9 5 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 FDBF07001 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3240 0.8530 0.0210 C.3 1 UNK -0.0574 2 C1 0.3300 -0.2950 0.2100 C.3 1 UNK -0.0082 3 C2 0.9520 -1.3650 1.1090 C.3 1 UNK -0.0574 4 C3 -0.9480 0.2380 0.8600 C.3 1 UNK -0.0574 5 C4 -0.0070 -0.9060 -1.1520 C.3 1 UNK 0.0780 6 O -0.6510 -2.1670 -0.9620 O.3 1 UNK -0.3873 7 C5 1.2610 -1.1030 -1.9420 C.2 1 UNK -0.0625 8 C6 1.4380 -0.4520 -3.0940 C.2 1 UNK -0.1002 9 H 0.8890 1.6015 -0.6078 H 1 UNK 0.0236 10 H1 2.2175 0.4798 -0.4343 H 1 UNK 0.0236 11 H2 1.5605 1.2804 0.9730 H 1 UNK 0.0236 12 H3 1.8459 -1.7376 0.6540 H 1 UNK 0.0236 13 H4 0.2573 -2.1681 1.2406 H 1 UNK 0.0236 14 H5 1.1878 -0.9378 2.0612 H 1 UNK 0.0236 15 H6 -1.3828 0.9864 0.2309 H 1 UNK 0.0236 16 H7 -0.7124 0.6654 1.8122 H 1 UNK 0.0236 17 H8 -1.6429 -0.5650 0.9916 H 1 UNK 0.0236 18 H9 -0.6609 -0.2486 -1.6859 H 1 UNK 0.0643 19 H10 -0.0583 -2.7631 -0.4780 H 1 UNK 0.2102 20 H11 1.9927 -1.7413 -1.5924 H 1 UNK 0.0592 21 H12 0.7064 0.1863 -3.4437 H 1 UNK 0.0533 22 H13 2.3065 -0.5871 -3.6349 H 1 UNK 0.0533 @BOND 1 8 7 2 2 7 5 1 3 5 6 1 4 5 2 1 5 1 2 1 6 2 4 1 7 2 3 1 8 1 9 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 6 19 1 19 7 20 1 20 8 21 1 21 8 22 1 @MOLECULE FDBF07003 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4340 -0.2160 -1.4780 C.3 1 UNK 0.0621 2 O -0.3830 0.2220 -2.5660 O.3 1 UNK -0.3910 3 C1 1.7720 0.4740 -1.5460 C.2 1 UNK -0.0661 4 C2 2.8970 -0.2440 -1.5040 C.2 1 UNK -0.1005 5 H 0.5749 -1.2748 -1.5413 H 1 UNK 0.0601 6 H1 -0.0452 0.0249 -0.5522 H 1 UNK 0.0601 7 H2 0.0517 0.0035 -3.4052 H 1 UNK 0.2098 8 H3 1.8188 1.5019 -1.6251 H 1 UNK 0.0589 9 H4 2.8504 -1.2719 -1.4249 H 1 UNK 0.0532 10 H5 3.8130 0.2290 -1.5506 H 1 UNK 0.0532 @BOND 1 2 1 1 2 3 4 2 3 3 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 FDBF07005 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6060 1.6170 -0.1360 C.3 1 UNK -0.0574 2 C1 -0.2510 0.1290 -0.1540 C.3 1 UNK -0.0082 3 C2 0.6950 -0.1850 1.0060 C.3 1 UNK -0.0574 4 C3 -1.5280 -0.7020 -0.0100 C.3 1 UNK -0.0574 5 C4 0.4340 -0.2160 -1.4780 C.3 1 UNK 0.0780 6 O -0.3830 0.2220 -2.5660 O.3 1 UNK -0.3873 7 C5 1.7720 0.4740 -1.5460 C.2 1 UNK -0.0625 8 C6 2.8970 -0.2440 -1.5040 C.2 1 UNK -0.1002 9 H -1.2678 1.8356 -0.9479 H 1 UNK 0.0236 10 H1 0.2868 2.1979 -0.2373 H 1 UNK 0.0236 11 H2 -1.0853 1.8582 0.7897 H 1 UNK 0.0236 12 H3 1.5879 0.3960 0.9054 H 1 UNK 0.0236 13 H4 0.9432 -1.2257 0.9921 H 1 UNK 0.0236 14 H5 0.2158 0.0550 1.9321 H 1 UNK 0.0236 15 H6 -2.1899 -0.4824 -0.8215 H 1 UNK 0.0236 16 H7 -2.0072 -0.4619 0.9161 H 1 UNK 0.0236 17 H8 -1.2798 -1.7427 -0.0239 H 1 UNK 0.0236 18 H9 0.5746 -1.2748 -1.5411 H 1 UNK 0.0643 19 H10 -0.5104 1.1819 -2.5087 H 1 UNK 0.2102 20 H11 1.8188 1.5019 -1.6251 H 1 UNK 0.0592 21 H12 2.8504 -1.2719 -1.4249 H 1 UNK 0.0533 22 H13 3.8130 0.2290 -1.5506 H 1 UNK 0.0533 @BOND 1 6 5 1 2 7 8 2 3 7 5 1 4 5 2 1 5 2 1 1 6 2 4 1 7 2 3 1 8 1 9 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 6 19 1 19 7 20 1 20 8 21 1 21 8 22 1 @MOLECULE FDBF07010 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7690 1.1550 -3.2920 O.co2 1 UNK -0.5151 2 C 1.9410 2.3280 -2.6550 C.2 1 UNK 0.2332 3 O1 0.9770 2.9410 -2.2410 O.co2 1 UNK -0.5151 4 O2 3.1790 2.8210 -2.4750 O.3 1 UNK -0.4748 5 C1 3.2890 4.0900 -1.7790 C.3 1 UNK 0.0960 6 C2 4.6180 4.1440 -1.0230 C.3 1 UNK -0.0280 7 C3 3.2320 5.2350 -2.7920 C.3 1 UNK -0.0280 8 H 2.4799 4.1869 -1.0856 H 1 UNK 0.0727 9 H1 5.4270 4.0470 -1.7165 H 1 UNK 0.0265 10 H2 4.6579 3.3434 -0.3142 H 1 UNK 0.0265 11 H3 4.6985 5.0793 -0.5095 H 1 UNK 0.0265 12 H4 4.0411 5.1383 -3.4855 H 1 UNK 0.0265 13 H5 3.3125 6.1701 -2.2782 H 1 UNK 0.0265 14 H6 2.3026 5.1974 -3.3208 H 1 UNK 0.0265 @BOND 1 1 2 ar 2 7 5 1 3 2 4 1 4 2 3 ar 5 4 5 1 6 5 6 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 FDBF07011 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7440 -2.4400 2.7300 C.3 1 UNK -0.0650 2 C1 4.9050 -1.6650 3.3580 C.3 1 UNK -0.0536 3 C2 4.5260 -1.2400 4.7780 C.3 1 UNK -0.0470 4 C3 4.3490 -2.4840 5.6520 C.3 1 UNK -0.0627 5 C4 5.6340 -0.3610 5.3600 C.3 1 UNK -0.0627 6 H 4.0093 -2.7371 1.7369 H 1 UNK 0.0230 7 H1 2.8757 -1.8157 2.6955 H 1 UNK 0.0230 8 H2 3.5354 -3.3089 3.3185 H 1 UNK 0.0230 9 H3 5.1135 -0.7961 2.7694 H 1 UNK 0.0265 10 H4 5.7732 -2.2894 3.3925 H 1 UNK 0.0265 11 H5 3.6096 -0.6882 4.7530 H 1 UNK 0.0295 12 H6 5.2655 -3.0357 5.6769 H 1 UNK 0.0232 13 H7 3.5736 -3.0987 5.2447 H 1 UNK 0.0232 14 H8 4.0842 -2.1873 6.6453 H 1 UNK 0.0232 15 H9 6.5506 -0.9125 5.3852 H 1 UNK 0.0232 16 H10 5.3690 -0.0640 6.3532 H 1 UNK 0.0232 17 H11 5.7576 0.5085 4.7488 H 1 UNK 0.0232 @BOND 1 1 2 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 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 FDBF07012 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1230 -2.8650 1.3100 C.3 1 UNK -0.0653 2 C1 3.7440 -2.4400 2.7300 C.3 1 UNK -0.0557 3 C2 4.9050 -1.6650 3.3580 C.3 1 UNK -0.0510 4 C3 4.5260 -1.2400 4.7780 C.3 1 UNK -0.0467 5 C4 4.3490 -2.4840 5.6520 C.3 1 UNK -0.0627 6 C5 5.6340 -0.3610 5.3600 C.3 1 UNK -0.0627 7 H 3.3113 -3.4067 0.8712 H 1 UNK 0.0230 8 H1 4.9913 -3.4894 1.3443 H 1 UNK 0.0230 9 H2 4.3315 -1.9962 0.7213 H 1 UNK 0.0230 10 H3 3.5355 -3.3089 3.3186 H 1 UNK 0.0263 11 H4 2.8758 -1.8156 2.6955 H 1 UNK 0.0263 12 H5 5.1135 -0.7961 2.7694 H 1 UNK 0.0268 13 H6 5.7732 -2.2894 3.3925 H 1 UNK 0.0268 14 H7 3.6096 -0.6882 4.7530 H 1 UNK 0.0295 15 H8 5.2655 -3.0357 5.6769 H 1 UNK 0.0232 16 H9 3.5736 -3.0987 5.2447 H 1 UNK 0.0232 17 H10 4.0842 -2.1873 6.6453 H 1 UNK 0.0232 18 H11 6.5506 -0.9125 5.3852 H 1 UNK 0.0232 19 H12 5.3690 -0.0640 6.3532 H 1 UNK 0.0232 20 H13 5.7576 0.5085 4.7488 H 1 UNK 0.0232 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 6 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 5 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF07013 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.1230 -2.8650 1.3100 C.3 1 UNK -0.0559 2 C1 3.7440 -2.4400 2.7300 C.3 1 UNK -0.0531 3 C2 4.9050 -1.6650 3.3580 C.3 1 UNK -0.0507 4 C3 4.5260 -1.2400 4.7780 C.3 1 UNK -0.0467 5 C4 4.3490 -2.4840 5.6520 C.3 1 UNK -0.0627 6 C5 5.6340 -0.3610 5.3600 C.3 1 UNK -0.0627 7 C6 2.9630 -3.6390 0.6830 C.3 1 UNK -0.0653 8 H 4.3316 -1.9962 0.7213 H 1 UNK 0.0263 9 H1 4.9912 -3.4894 1.3443 H 1 UNK 0.0263 10 H2 3.5355 -3.3089 3.3186 H 1 UNK 0.0265 11 H3 2.8758 -1.8156 2.6955 H 1 UNK 0.0265 12 H4 5.1135 -0.7961 2.7694 H 1 UNK 0.0268 13 H5 5.7732 -2.2894 3.3925 H 1 UNK 0.0268 14 H6 3.6096 -0.6882 4.7530 H 1 UNK 0.0295 15 H7 5.2655 -3.0357 5.6769 H 1 UNK 0.0232 16 H8 3.5736 -3.0987 5.2447 H 1 UNK 0.0232 17 H9 4.0842 -2.1873 6.6453 H 1 UNK 0.0232 18 H10 6.5506 -0.9125 5.3852 H 1 UNK 0.0232 19 H11 5.3690 -0.0640 6.3532 H 1 UNK 0.0232 20 H12 5.7576 0.5085 4.7488 H 1 UNK 0.0232 21 H13 2.0948 -3.0146 0.6487 H 1 UNK 0.0230 22 H14 2.7544 -4.5078 1.2717 H 1 UNK 0.0230 23 H15 3.2280 -3.9362 -0.3101 H 1 UNK 0.0230 @BOND 1 7 1 1 2 1 2 1 3 2 3 1 4 3 4 1 5 4 6 1 6 4 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 5 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 7 22 1 22 7 23 1 @MOLECULE FDBF07014 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0465 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0854 3 C2 0.5780 -0.6560 -1.0050 C.2 1 UNK -0.0435 4 C3 0.5980 -2.1250 -1.0130 C.2 1 UNK 0.0642 5 O 0.0880 -2.7450 -0.1000 O.co2 1 UNK -0.5452 6 O1 1.1810 -2.7860 -2.0340 O.co2 1 UNK -0.5452 7 H -0.5191 1.8484 0.8901 H 1 UNK 0.0272 8 H1 -0.5351 1.8574 -0.8571 H 1 UNK 0.0272 9 H2 0.9859 1.8731 0.0027 H 1 UNK 0.0272 10 H3 -0.4308 -0.5301 0.7772 H 1 UNK 0.0570 11 H4 1.0106 -0.1298 -1.7802 H 1 UNK 0.0632 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 ar 5 4 6 ar 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 3 11 1 @MOLECULE FDBF07015 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -5.5050 -2.3050 -4.9370 O.co2 1 UNK -0.5151 2 C -4.2020 -2.1800 -5.2500 C.2 1 UNK 0.2327 3 O1 -3.7510 -1.0930 -5.5520 O.co2 1 UNK -0.5151 4 O2 -3.3990 -3.2590 -5.2300 O.3 1 UNK -0.4808 5 C1 -2.0050 -3.0500 -5.5790 C.3 1 UNK 0.0801 6 H -1.4802 -3.9809 -5.5243 H 1 UNK 0.0660 7 H1 -1.5669 -2.3529 -4.8956 H 1 UNK 0.0660 8 H2 -1.9407 -2.6622 -6.5742 H 1 UNK 0.0660 @BOND 1 1 2 ar 2 2 3 ar 3 2 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 5 8 1 @MOLECULE FDBF07016 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7170 -0.4110 -1.9220 O.3 1 UNK -0.4778 2 C 0.7950 -1.7530 -1.8590 C.2 1 UNK 0.2330 3 O1 0.2230 -2.3540 -0.9720 O.co2 1 UNK -0.5151 4 O2 1.5060 -2.4300 -2.7800 O.co2 1 UNK -0.5151 5 C1 -0.0400 1.7640 -1.1310 C.3 1 UNK -0.0306 6 C2 -0.0680 0.2520 -0.8960 C.3 1 UNK 0.0881 7 H -0.6183 2.2532 -0.3752 H 1 UNK 0.0262 8 H1 -0.4527 1.9830 -2.0936 H 1 UNK 0.0262 9 H2 0.9706 2.1129 -1.0885 H 1 UNK 0.0262 10 H3 0.3448 0.0328 0.0665 H 1 UNK 0.0694 11 H4 -1.0785 -0.0972 -0.9382 H 1 UNK 0.0694 @BOND 1 4 2 ar 2 1 2 1 3 1 6 1 4 2 3 ar 5 5 6 1 6 5 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 11 1 @MOLECULE FDBF07017 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.2710 -2.4260 -0.0240 S.2 1 UNK 0.0252 2 C -0.0170 1.3790 0.0100 C.2 1 UNK -0.0492 3 C1 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0207 4 C2 1.2280 -0.6650 -0.0140 C.2 1 UNK 0.2855 5 N 2.3630 0.0210 -0.0210 N.am 1 UNK 0.0042 6 C3 2.3740 1.3410 -0.0130 C.2 1 UNK 0.2059 7 C4 1.1940 2.0590 0.0020 C.2 1 UNK 0.0050 8 O 3.5940 -0.6800 -0.0360 O.3 1 UNK -0.1358 9 H -0.9111 1.8942 0.0217 H 1 UNK 0.0622 10 H1 -0.8804 -0.5391 0.0078 H 1 UNK 0.0690 11 H2 3.2757 1.8429 -0.0180 H 1 UNK 0.1406 12 H3 1.2121 3.0908 0.0072 H 1 UNK 0.0678 13 H4 3.4224 -1.6347 -0.0404 H 1 UNK 0.2990 @BOND 1 8 5 1 2 1 4 2 3 5 4 1 4 5 6 1 5 4 3 1 6 6 7 2 7 3 2 2 8 7 2 1 9 2 9 1 10 3 10 1 11 6 11 1 12 7 12 1 13 8 13 1 @MOLECULE FDBF07018 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3790 0.0100 C.ar 1 UNK -0.0503 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.0068 3 C2 1.2280 -0.6650 -0.0140 C.ar 1 UNK 0.2241 4 N 2.3630 0.0210 -0.0210 N.ar 1 UNK 0.0046 5 C3 2.3740 1.3410 -0.0130 C.ar 1 UNK 0.2241 6 C4 1.1940 2.0590 0.0020 C.ar 1 UNK 0.0068 7 O 3.5940 -0.6800 -0.0360 O.3 1 UNK -0.2821 8 H -0.9111 1.8942 0.0217 H 1 UNK 0.0621 9 H1 -0.8804 -0.5391 0.0078 H 1 UNK 0.0678 10 H2 1.2533 -1.6967 -0.0205 H 1 UNK 0.1426 11 H3 3.2757 1.8429 -0.0180 H 1 UNK 0.1426 12 H4 1.2121 3.0908 0.0072 H 1 UNK 0.0678 13 H5 3.5995 -1.6170 -0.0418 H 1 UNK 0.3832 @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 13 7 13 1 @MOLECULE FDBF07019 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.6880 -0.4760 -1.2030 N.2 1 UNK -0.2854 2 C -0.0130 -0.7050 -2.3320 C.2 1 UNK 0.0520 3 S -1.7050 -0.4420 -2.3570 S.3 1 UNK -0.1315 4 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0455 5 C2 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0374 6 H 0.4701 -1.0387 -3.1807 H 1 UNK 0.0897 7 H1 -2.1143 -0.0074 -1.1351 H 1 UNK 0.1080 8 H2 -0.5201 1.8712 0.8901 H 1 UNK 0.0247 9 H3 -0.5364 1.8801 -0.8571 H 1 UNK 0.0247 10 H4 0.9848 1.8965 0.0025 H 1 UNK 0.0247 11 H5 0.5194 -0.3582 0.8690 H 1 UNK 0.0505 12 H6 -1.0017 -0.3748 0.0097 H 1 UNK 0.0505 @BOND 1 3 2 1 2 2 1 2 3 1 5 1 4 5 4 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 FDBF07020 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.1350 -0.7010 -1.1820 C.3 1 UNK -0.0340 2 C1 2.4210 -2.1450 -0.7630 C.3 1 UNK -0.0244 3 N 0.6880 -0.4760 -1.2030 N.4 1 UNK 0.2421 4 C2 -0.0130 -0.7050 -2.3320 C.3 1 UNK 0.0127 5 S -1.7050 -0.4420 -2.3570 S.3 1 UNK -0.1291 6 C3 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0244 7 C4 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0340 8 H 2.5901 -0.0302 -0.4836 H 1 UNK 0.0812 9 H1 2.5372 -0.5267 -2.1581 H 1 UNK 0.0812 10 H2 2.0189 -2.3194 0.2131 H 1 UNK 0.0281 11 H3 3.4782 -2.3092 -0.7478 H 1 UNK 0.0281 12 H4 1.9659 -2.8158 -1.4614 H 1 UNK 0.0281 13 H5 0.8185 0.5222 -1.0389 H 1 UNK 0.2042 14 H6 0.4084 -0.0780 -3.0898 H 1 UNK 0.0935 15 H7 0.0736 -1.7632 -2.4651 H 1 UNK 0.0935 16 H8 -1.9601 0.8840 -2.1953 H 1 UNK 0.1067 17 H9 -0.5201 1.8712 0.8901 H 1 UNK 0.0281 18 H10 -0.5364 1.8801 -0.8571 H 1 UNK 0.0281 19 H11 0.9848 1.8965 0.0025 H 1 UNK 0.0281 20 H12 0.5194 -0.3582 0.8690 H 1 UNK 0.0812 21 H13 -1.0017 -0.3748 0.0097 H 1 UNK 0.0812 @BOND 1 5 4 1 2 4 3 1 3 3 1 1 4 3 7 1 5 1 2 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 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 FDBF07021 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.3652 2 P 0.8770 -2.0260 -1.5100 P.3 1 UNK 0.0687 3 S 2.2190 -2.7240 -0.4210 S.3 1 UNK -0.1258 4 H -0.0274 -0.1017 -1.7407 H 1 UNK 0.2153 5 H1 1.2389 -2.1677 -2.8341 H 1 UNK 0.0985 6 H2 1.8623 -2.5844 0.8839 H 1 UNK 0.1085 @BOND 1 2 1 1 2 2 3 1 3 1 4 1 4 2 5 1 5 3 6 1 @MOLECULE FDBF07022 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.3505 2 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0412 3 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0498 4 P 0.8770 -2.0260 -1.5100 P.3 1 UNK 0.0727 5 S 2.2190 -2.7240 -0.4210 S.3 1 UNK -0.1255 6 H -0.5198 1.8712 0.8903 H 1 UNK 0.0252 7 H1 -0.5367 1.8801 -0.8569 H 1 UNK 0.0252 8 H2 0.9848 1.8965 0.0022 H 1 UNK 0.0252 9 H3 0.5197 -0.3582 0.8689 H 1 UNK 0.0561 10 H4 -1.0017 -0.3746 0.0099 H 1 UNK 0.0561 11 H5 1.2389 -2.1677 -2.8341 H 1 UNK 0.0987 12 H6 1.8623 -2.5844 0.8839 H 1 UNK 0.1085 @BOND 1 4 1 1 2 4 5 1 3 1 3 1 4 3 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 5 12 1 @MOLECULE FDBF07023 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.5240 -2.8340 -1.2380 N.am 1 UNK -0.2483 2 C -0.6620 -3.8420 -0.3590 C.2 1 UNK 0.2512 3 C1 -2.0640 -4.3100 -0.3960 C.ar 1 UNK 0.0492 4 C2 -2.7130 -3.5090 -1.3570 C.ar 1 UNK 0.0492 5 C3 -1.6840 -2.5780 -1.8690 C.2 1 UNK 0.2512 6 O -1.8580 -1.7260 -2.7160 O.2 1 UNK -0.2698 7 C4 -4.0560 -3.7100 -1.6280 C.ar 1 UNK -0.0489 8 C5 -4.7540 -4.6980 -0.9510 C.ar 1 UNK -0.0610 9 C6 -4.1180 -5.4840 -0.0080 C.ar 1 UNK -0.0610 10 C7 -2.7740 -5.2940 0.2730 C.ar 1 UNK -0.0489 11 O1 0.2170 -4.2930 0.3470 O.2 1 UNK -0.2698 12 H 0.3163 -2.3469 -1.3988 H 1 UNK 0.1581 13 H1 -4.5355 -3.1265 -2.3313 H 1 UNK 0.0625 14 H2 -5.7550 -4.8478 -1.1522 H 1 UNK 0.0618 15 H3 -4.6473 -6.2168 0.4899 H 1 UNK 0.0618 16 H4 -2.3039 -5.8832 0.9779 H 1 UNK 0.0625 @BOND 1 1 2 am 2 1 5 am 3 2 3 1 4 2 11 2 5 3 4 ar 6 3 10 ar 7 4 5 1 8 4 7 ar 9 5 6 2 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 1 12 1 14 7 13 1 15 8 14 1 16 9 15 1 17 10 16 1 @MOLECULE FDBF07024 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.6100 -17.9300 -11.3650 C.3 1 UNK 0.0066 2 C1 7.3210 -18.3770 -12.6160 C.2 1 UNK 0.0862 3 O 7.7510 -17.5580 -13.3930 O.co2 1 UNK -0.5444 4 O1 7.4760 -19.6870 -12.8670 O.co2 1 UNK -0.5444 5 C2 5.8830 -15.9880 -10.1140 C.3 1 UNK -0.0445 6 N 6.5700 -16.4620 -11.3230 N.4 1 UNK 0.2289 7 H 7.1330 -18.2973 -10.5068 H 1 UNK 0.0878 8 H1 5.6114 -18.3143 -11.3654 H 1 UNK 0.0878 9 H2 5.8680 -14.9181 -10.1086 H 1 UNK 0.0777 10 H3 6.4013 -16.3419 -9.2474 H 1 UNK 0.0777 11 H4 4.8793 -16.3588 -10.1055 H 1 UNK 0.0777 12 H5 6.0736 -16.1183 -12.1451 H 1 UNK 0.2014 13 H6 7.5277 -16.1112 -11.3110 H 1 UNK 0.2014 @BOND 1 3 2 ar 2 4 2 ar 3 2 1 1 4 1 6 1 5 6 5 1 6 1 7 1 7 1 8 1 8 5 9 1 9 5 10 1 10 5 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF07025 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.6100 -17.9300 -11.3650 C.3 1 UNK 0.0069 2 C1 7.3210 -18.3770 -12.6160 C.2 1 UNK 0.0862 3 O 7.7510 -17.5580 -13.3930 O.co2 1 UNK -0.5444 4 O1 7.4760 -19.6870 -12.8670 O.co2 1 UNK -0.5444 5 C2 5.8830 -15.9880 -10.1140 C.3 1 UNK -0.0362 6 N 6.5700 -16.4620 -11.3230 N.4 1 UNK 0.2309 7 C3 5.8620 -14.4580 -10.1060 C.3 1 UNK -0.0245 8 H 7.1330 -18.2973 -10.5068 H 1 UNK 0.0878 9 H1 5.6114 -18.3143 -11.3654 H 1 UNK 0.0878 10 H2 6.4011 -16.3421 -9.2474 H 1 UNK 0.0811 11 H3 4.8792 -16.3585 -10.1057 H 1 UNK 0.0811 12 H4 6.0736 -16.1183 -12.1451 H 1 UNK 0.2017 13 H5 7.5277 -16.1112 -11.3110 H 1 UNK 0.2017 14 H6 6.8658 -14.0875 -10.1143 H 1 UNK 0.0281 15 H7 5.3616 -14.1128 -9.2255 H 1 UNK 0.0281 16 H8 5.3439 -14.1039 -10.9726 H 1 UNK 0.0281 @BOND 1 3 2 ar 2 4 2 ar 3 2 1 1 4 1 6 1 5 6 5 1 6 5 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 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF07026 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6870 -10.1200 -6.3340 C.3 1 UNK -0.0354 2 N 4.3740 -10.5940 -7.5430 N.4 1 UNK 0.2185 3 C1 2.9290 -6.5670 -5.0580 C.3 1 UNK -0.0651 4 C2 2.9500 -8.0970 -5.0670 C.3 1 UNK -0.0511 5 C3 3.6660 -8.5910 -6.3260 C.3 1 UNK -0.0129 6 H 4.2051 -10.4741 -5.4674 H 1 UNK 0.0813 7 H1 2.6832 -10.4905 -6.3257 H 1 UNK 0.0813 8 H2 5.3309 -10.2408 -7.5509 H 1 UNK 0.1994 9 H3 3.8801 -10.2564 -8.3691 H 1 UNK 0.1994 10 H4 4.3880 -11.6139 -7.5483 H 1 UNK 0.1994 11 H5 2.4282 -6.2224 -4.1775 H 1 UNK 0.0230 12 H6 2.4113 -6.2123 -5.9246 H 1 UNK 0.0230 13 H7 3.9328 -6.1965 -5.0656 H 1 UNK 0.0230 14 H8 3.4676 -8.4515 -4.2002 H 1 UNK 0.0264 15 H9 1.9461 -8.4671 -5.0597 H 1 UNK 0.0264 16 H10 3.1482 -8.2369 -7.1929 H 1 UNK 0.0317 17 H11 4.6698 -8.2206 -6.3339 H 1 UNK 0.0317 @BOND 1 2 1 1 2 1 5 1 3 5 4 1 4 4 3 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 4 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF07027 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4130 -12.0620 -7.5850 C.3 1 UNK -0.0449 2 C1 3.6870 -10.1200 -6.3340 C.3 1 UNK -0.0342 3 N 4.3740 -10.5940 -7.5430 N.4 1 UNK 0.2248 4 C2 2.9500 -8.0970 -5.0670 C.3 1 UNK -0.0605 5 C3 3.6660 -8.5910 -6.3260 C.3 1 UNK -0.0154 6 H 4.9175 -12.3801 -8.4734 H 1 UNK 0.0777 7 H1 3.4141 -12.4455 -7.5854 H 1 UNK 0.0777 8 H2 4.9358 -12.4296 -6.7269 H 1 UNK 0.0777 9 H3 4.2051 -10.4741 -5.4674 H 1 UNK 0.0813 10 H4 2.6832 -10.4905 -6.3257 H 1 UNK 0.0813 11 H5 3.8780 -10.2498 -8.3651 H 1 UNK 0.2011 12 H6 5.3319 -10.2437 -7.5310 H 1 UNK 0.2011 13 H7 2.9354 -7.0271 -5.0616 H 1 UNK 0.0232 14 H8 3.4678 -8.4510 -4.2001 H 1 UNK 0.0232 15 H9 1.9462 -8.4674 -5.0590 H 1 UNK 0.0232 16 H10 3.1482 -8.2369 -7.1929 H 1 UNK 0.0314 17 H11 4.6698 -8.2206 -6.3339 H 1 UNK 0.0314 @BOND 1 1 3 1 2 3 2 1 3 2 5 1 4 5 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 3 12 1 12 4 13 1 13 4 14 1 14 4 15 1 15 5 16 1 16 5 17 1 @MOLECULE FDBF07028 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4130 -12.0620 -7.5850 C.3 1 UNK -0.0366 2 C1 5.1350 -12.5170 -8.8550 C.3 1 UNK -0.0245 3 C2 3.6870 -10.1200 -6.3340 C.3 1 UNK -0.0366 4 N 4.3740 -10.5940 -7.5430 N.4 1 UNK 0.2266 5 C3 3.6660 -8.5910 -6.3260 C.3 1 UNK -0.0245 6 H 4.9354 -12.4296 -6.7266 H 1 UNK 0.0811 7 H1 3.4141 -12.4454 -7.5859 H 1 UNK 0.0811 8 H2 6.1340 -12.1336 -8.8542 H 1 UNK 0.0281 9 H3 4.6126 -12.1494 -9.7134 H 1 UNK 0.0281 10 H4 5.1633 -13.5862 -8.8855 H 1 UNK 0.0281 11 H5 4.2051 -10.4741 -5.4674 H 1 UNK 0.0811 12 H6 2.6832 -10.4905 -6.3257 H 1 UNK 0.0811 13 H7 3.8780 -10.2498 -8.3651 H 1 UNK 0.2013 14 H8 5.3319 -10.2437 -7.5310 H 1 UNK 0.2013 15 H9 4.6698 -8.2205 -6.3343 H 1 UNK 0.0281 16 H10 3.1656 -8.2458 -5.4455 H 1 UNK 0.0281 17 H11 3.1479 -8.2369 -7.1926 H 1 UNK 0.0281 @BOND 1 2 1 1 2 1 4 1 3 4 3 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 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 FDBF07030 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6870 -10.1200 -6.3340 C.3 1 UNK -0.0354 2 N 4.3740 -10.5940 -7.5430 N.4 1 UNK 0.2185 3 C1 2.2130 -6.0740 -3.8000 C.3 1 UNK -0.0653 4 C2 2.9290 -6.5670 -5.0580 C.3 1 UNK -0.0557 5 C3 2.9500 -8.0970 -5.0670 C.3 1 UNK -0.0485 6 C4 3.6660 -8.5910 -6.3260 C.3 1 UNK -0.0127 7 H 4.2051 -10.4741 -5.4674 H 1 UNK 0.0813 8 H1 2.6832 -10.4905 -6.3257 H 1 UNK 0.0813 9 H2 5.3309 -10.2408 -7.5509 H 1 UNK 0.1994 10 H3 3.8801 -10.2564 -8.3691 H 1 UNK 0.1994 11 H4 4.3880 -11.6139 -7.5483 H 1 UNK 0.1994 12 H5 2.1985 -5.0041 -3.7940 H 1 UNK 0.0230 13 H6 2.7303 -6.4285 -2.9331 H 1 UNK 0.0230 14 H7 1.2092 -6.4444 -3.7927 H 1 UNK 0.0230 15 H8 2.4116 -6.2124 -5.9249 H 1 UNK 0.0263 16 H9 3.9328 -6.1967 -5.0651 H 1 UNK 0.0263 17 H10 3.4676 -8.4515 -4.2002 H 1 UNK 0.0267 18 H11 1.9461 -8.4671 -5.0597 H 1 UNK 0.0267 19 H12 3.1482 -8.2369 -7.1929 H 1 UNK 0.0317 20 H13 4.6698 -8.2206 -6.3339 H 1 UNK 0.0317 @BOND 1 2 1 1 2 1 6 1 3 6 5 1 4 5 4 1 5 4 3 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 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF07031 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4130 -12.0620 -7.5850 C.3 1 UNK -0.0449 2 C1 3.6870 -10.1200 -6.3340 C.3 1 UNK -0.0339 3 N 4.3740 -10.5940 -7.5430 N.4 1 UNK 0.2248 4 C2 2.9290 -6.5670 -5.0580 C.3 1 UNK -0.0651 5 C3 2.9500 -8.0970 -5.0670 C.3 1 UNK -0.0511 6 C4 3.6660 -8.5910 -6.3260 C.3 1 UNK -0.0128 7 H 4.9175 -12.3801 -8.4734 H 1 UNK 0.0777 8 H1 3.4141 -12.4455 -7.5854 H 1 UNK 0.0777 9 H2 4.9358 -12.4296 -6.7269 H 1 UNK 0.0777 10 H3 4.2051 -10.4741 -5.4674 H 1 UNK 0.0814 11 H4 2.6832 -10.4905 -6.3257 H 1 UNK 0.0814 12 H5 3.8780 -10.2498 -8.3651 H 1 UNK 0.2011 13 H6 5.3319 -10.2437 -7.5310 H 1 UNK 0.2011 14 H7 2.4282 -6.2224 -4.1775 H 1 UNK 0.0230 15 H8 2.4113 -6.2123 -5.9246 H 1 UNK 0.0230 16 H9 3.9328 -6.1965 -5.0656 H 1 UNK 0.0230 17 H10 3.4676 -8.4515 -4.2002 H 1 UNK 0.0264 18 H11 1.9461 -8.4671 -5.0597 H 1 UNK 0.0264 19 H12 3.1482 -8.2369 -7.1929 H 1 UNK 0.0317 20 H13 4.6698 -8.2206 -6.3339 H 1 UNK 0.0317 @BOND 1 1 3 1 2 3 2 1 3 2 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 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 5 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF07032 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4130 -12.0620 -7.5850 C.3 1 UNK -0.0366 2 C1 5.1350 -12.5170 -8.8550 C.3 1 UNK -0.0245 3 C2 3.6870 -10.1200 -6.3340 C.3 1 UNK -0.0339 4 N 4.3740 -10.5940 -7.5430 N.4 1 UNK 0.2268 5 C3 2.9500 -8.0970 -5.0670 C.3 1 UNK -0.0605 6 C4 3.6660 -8.5910 -6.3260 C.3 1 UNK -0.0154 7 H 4.9354 -12.4296 -6.7266 H 1 UNK 0.0811 8 H1 3.4141 -12.4454 -7.5859 H 1 UNK 0.0811 9 H2 6.1340 -12.1336 -8.8542 H 1 UNK 0.0281 10 H3 4.6126 -12.1494 -9.7134 H 1 UNK 0.0281 11 H4 5.1633 -13.5862 -8.8855 H 1 UNK 0.0281 12 H5 4.2051 -10.4741 -5.4674 H 1 UNK 0.0814 13 H6 2.6832 -10.4905 -6.3257 H 1 UNK 0.0814 14 H7 3.8780 -10.2498 -8.3651 H 1 UNK 0.2013 15 H8 5.3319 -10.2437 -7.5310 H 1 UNK 0.2013 16 H9 2.9354 -7.0271 -5.0616 H 1 UNK 0.0232 17 H10 3.4678 -8.4510 -4.2001 H 1 UNK 0.0232 18 H11 1.9462 -8.4674 -5.0590 H 1 UNK 0.0232 19 H12 3.1482 -8.2369 -7.1929 H 1 UNK 0.0314 20 H13 4.6698 -8.2206 -6.3339 H 1 UNK 0.0314 @BOND 1 2 1 1 2 1 4 1 3 4 3 1 4 3 6 1 5 6 5 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 5 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF07035 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0480 -1.2210 4.7040 C.ar 1 UNK 0.0431 2 C1 0.0640 -2.2330 5.6580 C.ar 1 UNK 0.0616 3 C2 0.0730 -1.9110 7.0020 C.ar 1 UNK -0.0416 4 C3 0.0560 -0.5860 7.3980 C.ar 1 UNK -0.0603 5 C4 0.0350 0.4220 6.4510 C.ar 1 UNK -0.0599 6 C5 0.0310 0.1090 5.1060 C.ar 1 UNK -0.0396 7 Cl 0.0850 -3.8960 5.1620 Cl 1 UNK -0.0816 8 N 0.0440 -1.5410 3.3450 N.pl3 1 UNK -0.3568 9 H 0.0924 -2.6605 7.7112 H 1 UNK 0.0633 10 H1 0.0590 -0.3488 8.4024 H 1 UNK 0.0618 11 H2 0.0223 1.4096 6.7501 H 1 UNK 0.0618 12 H3 0.0154 0.8619 4.4004 H 1 UNK 0.0636 13 H4 0.0327 -0.8240 2.6705 H 1 UNK 0.1424 14 H5 0.0525 -2.4837 3.0612 H 1 UNK 0.1424 @BOND 1 8 1 1 2 1 6 ar 3 1 2 ar 4 6 5 ar 5 7 2 1 6 2 3 ar 7 5 4 ar 8 3 4 ar 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 8 13 1 14 8 14 1 @MOLECULE FDBF07036 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5020 -3.2680 1.9580 C.ar 1 UNK -0.0504 2 C1 0.7850 -4.4100 2.6830 C.ar 1 UNK -0.0588 3 C2 -0.2410 -5.2440 3.0870 C.ar 1 UNK -0.0615 4 C3 -1.5480 -4.9410 2.7570 C.ar 1 UNK -0.0617 5 C4 -1.8310 -3.8010 2.0270 C.ar 1 UNK -0.0615 6 C5 -0.8050 -2.9650 1.6270 C.ar 1 UNK -0.0588 7 C6 1.6200 -2.3560 1.5220 C.3 1 UNK -0.0397 8 H 1.7620 -4.6402 2.9228 H 1 UNK 0.0620 9 H1 -0.0306 -6.0928 3.6350 H 1 UNK 0.0618 10 H2 -2.3134 -5.5656 3.0554 H 1 UNK 0.0618 11 H3 -2.8073 -3.5745 1.7810 H 1 UNK 0.0618 12 H4 -1.0152 -2.1147 1.0812 H 1 UNK 0.0620 13 H5 1.2142 -1.5300 0.9762 H 1 UNK 0.0278 14 H6 2.2988 -2.8976 0.8969 H 1 UNK 0.0278 15 H7 2.1407 -1.9930 2.3834 H 1 UNK 0.0278 @BOND 1 7 1 1 2 6 1 ar 3 6 5 ar 4 1 2 ar 5 5 4 ar 6 2 3 ar 7 4 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 14 7 14 1 15 7 15 1 @MOLECULE FDBF07037 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.2240 -2.8760 -0.1080 S.3 1 UNK -0.1736 2 C 0.5020 -3.2680 1.9580 C.ar 1 UNK -0.0378 3 C1 0.7850 -4.4100 2.6830 C.ar 1 UNK -0.0578 4 C2 -0.2410 -5.2440 3.0870 C.ar 1 UNK -0.0615 5 C3 -1.5480 -4.9410 2.7570 C.ar 1 UNK -0.0617 6 C4 -1.8310 -3.8010 2.0270 C.ar 1 UNK -0.0615 7 C5 -0.8050 -2.9650 1.6270 C.ar 1 UNK -0.0578 8 C6 1.6200 -2.3560 1.5220 C.3 1 UNK 0.0158 9 H 3.2328 -2.0531 -0.5013 H 1 UNK 0.1020 10 H1 1.7620 -4.6402 2.9228 H 1 UNK 0.0621 11 H2 -0.0306 -6.0928 3.6350 H 1 UNK 0.0618 12 H3 -2.3134 -5.5656 3.0554 H 1 UNK 0.0618 13 H4 -2.8073 -3.5745 1.7810 H 1 UNK 0.0618 14 H5 -1.0152 -2.1147 1.0812 H 1 UNK 0.0621 15 H6 1.2582 -1.3507 1.4642 H 1 UNK 0.0422 16 H7 2.4193 -2.4072 2.2315 H 1 UNK 0.0422 @BOND 1 1 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 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 FDBF07038 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0412 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0513 3 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.3356 4 P 0.8770 -2.0260 -1.5100 P.3 1 UNK 0.1538 5 O1 1.6030 -2.1620 -2.7930 O.3 1 UNK -0.3513 6 H -0.5198 1.8712 0.8903 H 1 UNK 0.0252 7 H1 -0.5367 1.8801 -0.8569 H 1 UNK 0.0252 8 H2 0.9848 1.8965 0.0022 H 1 UNK 0.0252 9 H3 0.5197 -0.3582 0.8689 H 1 UNK 0.0561 10 H4 -1.0017 -0.3746 0.0099 H 1 UNK 0.0561 11 H5 1.6081 -2.6211 -0.5022 H 1 UNK 0.1185 12 H6 1.0890 -1.7437 -3.5013 H 1 UNK 0.2167 @BOND 1 5 4 1 2 4 3 1 3 3 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 10 4 11 1 11 5 12 1 @MOLECULE FDBF07039 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.0010 -2.9400 0.0380 S.3 1 UNK -0.1426 2 C 3.5130 -2.0370 0.0170 C.ar 1 UNK 0.0047 3 C1 3.6560 -0.8980 0.8000 C.ar 1 UNK -0.0486 4 C2 4.8450 -0.1960 0.7860 C.ar 1 UNK -0.0607 5 C3 5.8890 -0.6180 -0.0170 C.ar 1 UNK -0.0617 6 C4 5.7490 -1.7480 -0.8020 C.ar 1 UNK -0.0607 7 C5 4.5650 -2.4580 -0.7880 C.ar 1 UNK -0.0486 8 H 2.0980 -4.0061 -0.8008 H 1 UNK 0.1071 9 H1 2.8739 -0.5769 1.3918 H 1 UNK 0.0628 10 H2 4.9547 0.6442 1.3752 H 1 UNK 0.0618 11 H3 6.7746 -0.0884 -0.0304 H 1 UNK 0.0618 12 H4 6.5305 -2.0609 -1.3990 H 1 UNK 0.0618 13 H5 4.4611 -3.3006 -1.3747 H 1 UNK 0.0628 @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 1 8 1 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF07040 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6710 -0.4650 -1.1740 O.3 1 UNK -0.3515 2 P 0.8770 -2.0260 -1.5100 P.3 1 UNK 0.1511 3 O1 1.6030 -2.1620 -2.7930 O.3 1 UNK -0.3515 4 H 0.1953 -0.3752 -0.3334 H 1 UNK 0.2167 5 H1 -0.3540 -2.6415 -1.6103 H 1 UNK 0.1184 6 H2 2.4683 -1.7293 -2.7223 H 1 UNK 0.2167 @BOND 1 1 2 1 2 2 3 1 3 1 4 1 4 2 5 1 5 3 6 1 @MOLECULE FDBF07041 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0460 -0.8040 3.5040 C.3 1 UNK 0.1072 2 C1 -0.0180 1.5030 0.0100 C.3 1 UNK -0.0192 3 C2 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0764 4 N 0.0220 -0.6590 1.1230 N.2 1 UNK -0.0902 5 O 0.0240 0.0420 2.3530 O.2 1 UNK -0.3969 6 C3 -0.0000 -0.7290 -1.2690 C.2 1 UNK -0.0447 7 C4 0.0180 -2.0760 -1.2760 C.2 1 UNK -0.0969 8 H 0.0461 -0.2024 4.3889 H 1 UNK 0.0687 9 H1 0.9277 -1.4099 3.4845 H 1 UNK 0.0687 10 H2 -0.8194 -1.4333 3.5007 H 1 UNK 0.0687 11 H3 -0.0329 1.8648 -0.9968 H 1 UNK 0.0294 12 H4 0.8559 1.8687 0.5075 H 1 UNK 0.0294 13 H5 -0.8912 1.8454 0.5250 H 1 UNK 0.0294 14 H6 -0.0152 -0.2085 -2.1600 H 1 UNK 0.0631 15 H7 0.0332 -2.5965 -0.3850 H 1 UNK 0.0535 16 H8 0.0166 -2.5874 -2.1724 H 1 UNK 0.0535 @BOND 1 7 6 2 2 6 3 1 3 3 2 1 4 3 4 2 5 4 5 1 6 5 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 6 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF07042 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0192 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK 0.0763 3 N 0.0220 -0.6590 1.1230 N.2 1 UNK -0.0924 4 O 0.0240 0.0420 2.3530 O.2 1 UNK -0.4090 5 C2 -0.0000 -0.7290 -1.2690 C.2 1 UNK -0.0447 6 C3 0.0180 -2.0760 -1.2760 C.2 1 UNK -0.0969 7 H -0.0134 1.8544 1.0206 H 1 UNK 0.0294 8 H1 -0.9009 1.8506 -0.4845 H 1 UNK 0.0294 9 H2 0.8461 1.8739 -0.5005 H 1 UNK 0.0294 10 H3 0.0384 -0.4309 3.1618 H 1 UNK 0.3278 11 H4 -0.0152 -0.2085 -2.1600 H 1 UNK 0.0631 12 H5 0.0332 -2.5965 -0.3850 H 1 UNK 0.0535 13 H6 0.0166 -2.5874 -2.1724 H 1 UNK 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 5 1 4 3 4 1 5 5 6 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 @MOLECULE FDBF07043 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2290 -2.1860 -0.0220 C.3 1 UNK 0.0740 2 O 0.1110 -2.8640 -0.5990 O.3 1 UNK -0.3720 3 C1 1.3100 -2.8900 -1.3780 C.3 1 UNK 0.0793 4 C2 1.3660 -2.0160 -2.6320 C.3 1 UNK -0.0365 5 H 1.2435 -1.1176 0.0348 H 1 UNK 0.0586 6 H1 1.7644 -2.2338 0.9032 H 1 UNK 0.0586 7 H2 1.9258 -3.6462 -1.8183 H 1 UNK 0.0616 8 H3 0.7962 -1.1247 -2.4713 H 1 UNK 0.0255 9 H4 0.9581 -2.5554 -3.4612 H 1 UNK 0.0255 10 H5 2.3828 -1.7565 -2.8408 H 1 UNK 0.0255 @BOND 1 4 3 1 2 3 2 1 3 3 1 1 4 2 1 1 5 1 5 1 6 1 6 1 7 3 7 1 8 4 8 1 9 4 9 1 10 4 10 1 @MOLECULE FDBF07047 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2290 -2.1860 -0.0220 C.3 1 UNK 0.0711 2 O 0.1110 -2.8640 -0.5990 O.3 1 UNK -0.3752 3 C1 1.3100 -2.8900 -1.3780 C.3 1 UNK 0.0711 4 H 1.7288 -2.5953 0.8310 H 1 UNK 0.0583 5 H1 1.4251 -1.2008 0.3466 H 1 UNK 0.0583 6 H2 1.8668 -3.7975 -1.4844 H 1 UNK 0.0583 7 H3 1.5874 -2.6135 -2.3737 H 1 UNK 0.0583 @BOND 1 1 2 1 2 1 3 1 3 2 3 1 4 1 4 1 5 1 5 1 6 3 6 1 7 3 7 1 @MOLECULE FDBF07048 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0250 -0.5210 -1.2230 C.3 1 UNK 0.0845 2 O 0.1280 -0.2390 -2.3240 O.3 1 UNK -0.3486 3 C1 0.4630 -1.2100 -3.3290 C.3 1 UNK 0.1487 4 O1 1.0630 -2.3460 -2.6930 O.3 1 UNK -0.3515 5 C2 1.1140 -2.0670 -1.2790 C.3 1 UNK 0.0766 6 C3 0.3250 1.4720 0.1110 C.3 1 UNK -0.0629 7 C4 0.4250 -0.0550 0.1050 C.3 1 UNK -0.0272 8 H 1.9714 -0.0268 -1.2938 H 1 UNK 0.0620 9 H1 -0.4237 -1.5137 -3.8452 H 1 UNK 0.0871 10 H2 1.1477 -0.7836 -4.0321 H 1 UNK 0.0871 11 H3 2.0312 -2.4148 -0.8516 H 1 UNK 0.0586 12 H4 0.3380 -2.5535 -0.7258 H 1 UNK 0.0586 13 H5 -0.0946 1.7983 1.0396 H 1 UNK 0.0231 14 H6 -0.3016 1.7916 -0.6954 H 1 UNK 0.0231 15 H7 1.3012 1.8938 -0.0071 H 1 UNK 0.0231 16 H8 1.0516 -0.3747 0.9113 H 1 UNK 0.0288 17 H9 -0.5511 -0.4771 0.2233 H 1 UNK 0.0288 @BOND 1 3 4 1 2 3 2 1 3 4 5 1 4 2 1 1 5 5 1 1 6 1 7 1 7 7 6 1 8 1 8 1 9 3 9 1 10 3 10 1 11 5 11 1 12 5 12 1 13 6 13 1 14 6 14 1 15 6 15 1 16 7 16 1 17 7 17 1 @MOLECULE FDBF07049 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4490 -0.5990 -4.3270 C.3 1 UNK -0.0136 2 C1 1.0250 -0.5210 -1.2230 C.3 1 UNK 0.0848 3 O 0.1280 -0.2390 -2.3240 O.3 1 UNK -0.3461 4 C2 0.4630 -1.2100 -3.3290 C.3 1 UNK 0.1569 5 O1 1.0630 -2.3460 -2.6930 O.3 1 UNK -0.3490 6 C3 1.1140 -2.0670 -1.2790 C.3 1 UNK 0.0769 7 C4 0.3250 1.4720 0.1110 C.3 1 UNK -0.0629 8 C5 0.4250 -0.0550 0.1050 C.3 1 UNK -0.0272 9 H 1.6963 -1.3244 -5.0737 H 1 UNK 0.0278 10 H1 2.3380 -0.2997 -3.8123 H 1 UNK 0.0278 11 H2 1.0022 0.2544 -4.7929 H 1 UNK 0.0278 12 H3 1.9714 -0.0268 -1.2938 H 1 UNK 0.0620 13 H4 -0.4208 -1.5109 -3.8518 H 1 UNK 0.0907 14 H5 2.0312 -2.4148 -0.8516 H 1 UNK 0.0587 15 H6 0.3380 -2.5535 -0.7258 H 1 UNK 0.0587 16 H7 -0.0946 1.7983 1.0396 H 1 UNK 0.0231 17 H8 -0.3016 1.7916 -0.6954 H 1 UNK 0.0231 18 H9 1.3012 1.8938 -0.0071 H 1 UNK 0.0231 19 H10 1.0516 -0.3747 0.9113 H 1 UNK 0.0288 20 H11 -0.5511 -0.4771 0.2233 H 1 UNK 0.0288 @BOND 1 1 4 1 2 4 5 1 3 4 3 1 4 5 6 1 5 3 2 1 6 6 2 1 7 2 8 1 8 8 7 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 4 13 1 14 6 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 FDBF07051 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.1600 0.9260 0.1610 C.ar 1 UNK 0.0035 2 S 6.9350 0.7890 -1.4120 S.2 1 UNK -0.1006 3 C1 7.8410 2.2700 -1.1280 C.ar 1 UNK -0.0240 4 C2 7.5330 2.7590 0.0740 C.ar 1 UNK -0.0544 5 C3 6.6060 2.0170 0.7860 C.ar 1 UNK -0.0506 6 C4 5.1520 -0.0440 0.7210 C.3 1 UNK 0.0660 7 C5 5.8510 -1.2200 1.2630 C.1 1 UNK 0.0677 8 N 6.3910 -2.1280 1.6820 N.1 1 UNK -0.1962 9 H 8.5086 2.6953 -1.7901 H 1 UNK 0.0693 10 H1 7.9539 3.6250 0.4453 H 1 UNK 0.0623 11 H2 6.2844 2.2873 1.7286 H 1 UNK 0.0626 12 H3 4.4844 -0.3528 -0.0561 H 1 UNK 0.0472 13 H4 4.5955 0.4312 1.5017 H 1 UNK 0.0472 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 4 5 ar 5 1 6 1 6 1 5 ar 7 6 7 1 8 7 8 3 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 6 13 1 @MOLECULE FDBF07052 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.1600 0.9260 0.1610 C.ar 1 UNK -0.0243 2 S 6.9350 0.7890 -1.4120 S.2 1 UNK -0.1051 3 C1 7.8410 2.2700 -1.1280 C.ar 1 UNK -0.0243 4 C2 7.5330 2.7590 0.0740 C.ar 1 UNK -0.0547 5 C3 6.6060 2.0170 0.7860 C.ar 1 UNK -0.0547 6 H 5.4664 0.2637 0.5422 H 1 UNK 0.0693 7 H1 8.5086 2.6953 -1.7901 H 1 UNK 0.0693 8 H2 7.9539 3.6250 0.4453 H 1 UNK 0.0623 9 H3 6.2844 2.2873 1.7286 H 1 UNK 0.0623 @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 FDBF07053 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6930 -0.4770 1.1600 O.3 1 UNK -0.5067 2 C 0.8020 -1.8250 1.3060 C.ar 1 UNK 0.1175 3 C1 1.4610 -2.3480 2.4070 C.ar 1 UNK -0.0110 4 C2 1.5640 -3.7280 2.5530 C.ar 1 UNK 0.0020 5 C3 1.0140 -4.5760 1.5790 C.ar 1 UNK 0.0354 6 C4 0.3630 -4.0430 0.4830 C.ar 1 UNK -0.0368 7 C5 0.2580 -2.6700 0.3480 C.ar 1 UNK -0.0184 8 N 1.1490 -5.9570 1.7540 N.pl3 1 UNK -0.3349 9 C6 2.3330 -6.4570 2.4650 C.3 1 UNK 0.0453 10 C7 2.5990 -5.6090 3.6800 C.2 1 UNK -0.0580 11 C8 2.2440 -4.3310 3.7160 C.2 1 UNK -0.0434 12 C9 2.5350 -3.4990 4.9390 C.3 1 UNK -0.0393 13 C10 3.5450 -6.4020 1.5330 C.3 1 UNK -0.0404 14 C11 2.0900 -7.9040 2.8980 C.3 1 UNK -0.0404 15 H 0.2479 -0.1208 0.4164 H 1 UNK 0.2921 16 H1 1.8725 -1.7185 3.1137 H 1 UNK 0.0661 17 H2 -0.0433 -4.6665 -0.2320 H 1 UNK 0.0637 18 H3 -0.2280 -2.2712 -0.4704 H 1 UNK 0.0655 19 H4 0.4676 -6.5784 1.4093 H 1 UNK 0.1469 20 H5 3.0656 -6.0289 4.4992 H 1 UNK 0.0596 21 H6 2.1788 -2.5019 4.7850 H 1 UNK 0.0278 22 H7 3.5905 -3.4778 5.1131 H 1 UNK 0.0278 23 H8 2.0422 -3.9268 5.7870 H 1 UNK 0.0278 24 H9 3.3578 -7.0043 0.6686 H 1 UNK 0.0253 25 H10 4.4070 -6.7734 2.0466 H 1 UNK 0.0253 26 H11 3.7178 -5.3899 1.2319 H 1 UNK 0.0253 27 H12 1.9008 -8.5076 2.0350 H 1 UNK 0.0253 28 H13 1.2447 -7.9432 3.5529 H 1 UNK 0.0253 29 H14 2.9545 -8.2733 3.4090 H 1 UNK 0.0253 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 1 2 1 5 2 3 ar 6 13 9 1 7 5 8 1 8 5 4 ar 9 8 9 1 10 3 4 ar 11 9 14 1 12 9 10 1 13 4 11 1 14 10 11 2 15 11 12 1 16 1 15 1 17 3 16 1 18 6 17 1 19 7 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 13 25 1 27 13 26 1 28 14 27 1 29 14 28 1 30 14 29 1 @MOLECULE FDBF07054 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8020 -1.8250 1.3060 C.ar 1 UNK -0.0611 2 C1 1.4610 -2.3480 2.4070 C.ar 1 UNK -0.0526 3 C2 1.5640 -3.7280 2.5530 C.ar 1 UNK -0.0015 4 C3 1.0140 -4.5760 1.5790 C.ar 1 UNK 0.0352 5 C4 0.3630 -4.0430 0.4830 C.ar 1 UNK -0.0402 6 C5 0.2580 -2.6700 0.3480 C.ar 1 UNK -0.0600 7 N 1.1490 -5.9570 1.7540 N.pl3 1 UNK -0.3349 8 C6 2.3330 -6.4570 2.4650 C.3 1 UNK 0.0453 9 C7 2.5990 -5.6090 3.6800 C.2 1 UNK -0.0580 10 C8 2.2440 -4.3310 3.7160 C.2 1 UNK -0.0435 11 C9 2.5350 -3.4990 4.9390 C.3 1 UNK -0.0393 12 C10 3.5450 -6.4020 1.5330 C.3 1 UNK -0.0404 13 C11 2.0900 -7.9040 2.8980 C.3 1 UNK -0.0404 14 H 0.7151 -0.8024 1.1975 H 1 UNK 0.0618 15 H1 1.8725 -1.7185 3.1137 H 1 UNK 0.0624 16 H2 -0.0433 -4.6665 -0.2320 H 1 UNK 0.0636 17 H3 -0.2280 -2.2712 -0.4704 H 1 UNK 0.0618 18 H4 0.4676 -6.5784 1.4093 H 1 UNK 0.1469 19 H5 3.0656 -6.0289 4.4992 H 1 UNK 0.0596 20 H6 2.1788 -2.5019 4.7850 H 1 UNK 0.0278 21 H7 3.5905 -3.4778 5.1131 H 1 UNK 0.0278 22 H8 2.0422 -3.9268 5.7870 H 1 UNK 0.0278 23 H9 3.7159 -5.3903 1.2295 H 1 UNK 0.0253 24 H10 3.3591 -7.0067 0.6701 H 1 UNK 0.0253 25 H11 4.4077 -6.7706 2.0476 H 1 UNK 0.0253 26 H12 1.2425 -7.9437 3.5499 H 1 UNK 0.0253 27 H13 2.9531 -8.2721 3.4122 H 1 UNK 0.0253 28 H14 1.9045 -8.5083 2.0347 H 1 UNK 0.0253 @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 7 1 8 5 6 ar 9 7 8 1 10 8 9 1 11 8 12 1 12 8 13 1 13 9 10 2 14 10 11 1 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 11 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 @MOLECULE FDBF07055 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.8510 -0.5890 -1.4900 S.3 1 UNK -0.1785 2 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0564 3 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0122 4 H 0.8697 -1.9489 -1.4972 H 1 UNK 0.1016 5 H1 -0.5199 1.8712 0.8902 H 1 UNK 0.0237 6 H2 -0.5366 1.8801 -0.8570 H 1 UNK 0.0237 7 H3 0.9848 1.8965 0.0023 H 1 UNK 0.0237 8 H4 0.5196 -0.3582 0.8689 H 1 UNK 0.0371 9 H5 -1.0018 -0.3746 0.0097 H 1 UNK 0.0371 @BOND 1 1 3 1 2 3 2 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 @MOLECULE FDBF07056 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3820 -1.2870 0.0770 C.3 1 UNK 0.0550 2 C1 4.8450 -1.0060 0.4240 C.3 1 UNK -0.0462 3 S 2.8040 -0.0740 -1.1420 S.3 1 UNK -0.1028 4 O 3.4490 -0.2770 -2.3920 O.3 1 UNK -0.2808 5 O1 2.7270 1.2200 -0.5590 O.3 1 UNK -0.2808 6 H 3.2955 -2.2721 -0.3318 H 1 UNK 0.0493 7 H1 2.7857 -1.2139 0.9624 H 1 UNK 0.0493 8 H2 5.4418 -1.0790 -0.4611 H 1 UNK 0.0245 9 H3 5.1847 -1.7216 1.1433 H 1 UNK 0.0245 10 H4 4.9318 -0.0209 0.8325 H 1 UNK 0.0245 11 H5 3.1291 0.3787 -3.0312 H 1 UNK 0.2417 12 H6 2.4169 1.8558 -1.2228 H 1 UNK 0.2417 @BOND 1 4 3 1 2 3 5 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 FDBF07057 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4270 -0.5340 0.1390 C.3 1 UNK 0.0139 2 S -1.3900 -2.3430 0.2770 S.3 1 UNK -0.1760 3 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0529 4 O 0.5660 -0.4660 -1.2270 O.3 1 UNK -0.3942 5 H -1.9957 -0.2535 -0.7229 H 1 UNK 0.0396 6 H1 -1.8793 -0.1184 1.0152 H 1 UNK 0.0396 7 H2 -0.8151 -2.8709 -0.8367 H 1 UNK 0.1017 8 H3 -0.0124 1.0659 0.0078 H 1 UNK 0.0565 9 H4 0.5933 -0.3574 0.8207 H 1 UNK 0.0565 10 H5 0.0300 -0.1457 -1.9693 H 1 UNK 0.2094 @BOND 1 4 3 1 2 3 1 1 3 1 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 @MOLECULE FDBF07058 7 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7760 -1.8060 -1.3360 C.ar 1 UNK 0.0848 2 S 0.1950 -3.0380 -0.2820 S.2 1 UNK 0.0247 3 N 0.7520 -4.3190 -1.2500 N.ar 1 UNK -0.1977 4 C1 1.3310 -3.7600 -2.2740 C.ar 1 UNK 0.1251 5 N1 1.3500 -2.4490 -2.3280 N.ar 1 UNK -0.2346 6 H 0.6917 -0.7846 -1.2148 H 1 UNK 0.0923 7 H1 1.7611 -4.3299 -3.0191 H 1 UNK 0.1054 @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 @MOLECULE FDBF07059 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1790 0.6910 0.1930 C.ar 1 UNK 0.0045 2 C1 -2.4970 -0.1250 1.2630 C.ar 1 UNK -0.0543 3 C2 -3.5270 -1.0390 1.1530 C.ar 1 UNK -0.0614 4 C3 -4.2340 -1.1460 -0.0350 C.ar 1 UNK -0.0617 5 C4 -3.9090 -0.3300 -1.1090 C.ar 1 UNK -0.0614 6 C5 -2.8820 0.5870 -0.9930 C.ar 1 UNK -0.0543 7 C6 -1.5880 3.0250 0.8500 C.3 1 UNK -0.0117 8 C7 -1.0590 1.6920 0.3180 C.3 1 UNK 0.2125 9 O -0.0040 1.1760 1.1840 O.3 1 UNK -0.4295 10 C8 1.1110 1.0980 0.4390 C.2 1 UNK 0.4080 11 N 0.9110 1.5040 -0.8210 N.am 1 UNK -0.2179 12 C9 -0.3660 1.8890 -1.0160 C.2 1 UNK 0.2701 13 O1 -0.8580 2.3050 -2.0430 O.2 1 UNK -0.2705 14 O2 2.1790 0.7040 0.8600 O.2 1 UNK -0.2260 15 H -1.9647 -0.0512 2.1441 H 1 UNK 0.0622 16 H1 -3.7701 -1.6418 1.9546 H 1 UNK 0.0618 17 H2 -5.0007 -1.8315 -0.1202 H 1 UNK 0.0618 18 H3 -4.4341 -0.4079 -1.9940 H 1 UNK 0.0618 19 H4 -2.6397 1.1942 -1.7915 H 1 UNK 0.0622 20 H5 -2.3594 3.3865 0.2026 H 1 UNK 0.0276 21 H6 -0.7898 3.7367 0.8859 H 1 UNK 0.0276 22 H7 -1.9848 2.8842 1.8337 H 1 UNK 0.0276 23 H8 1.6077 1.5194 -1.5164 H 1 UNK 0.1610 @BOND 1 13 12 2 2 5 6 ar 3 5 4 ar 4 12 11 am 5 12 8 1 6 6 1 ar 7 11 10 am 8 4 3 ar 9 1 8 1 10 1 2 ar 11 8 7 1 12 8 9 1 13 10 14 2 14 10 9 1 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 7 21 1 23 7 22 1 24 11 23 1 @MOLECULE FDBF07060 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5880 3.0250 0.8500 C.3 1 UNK -0.0188 2 C1 -1.0590 1.6920 0.3180 C.3 1 UNK 0.1793 3 O -0.0040 1.1760 1.1840 O.3 1 UNK -0.4364 4 C2 1.1110 1.0980 0.4390 C.2 1 UNK 0.4271 5 N 0.9110 1.5040 -0.8210 N.am 1 UNK -0.1191 6 C3 -0.3660 1.8890 -1.0160 C.2 1 UNK 0.2816 7 O1 -0.8580 2.3050 -2.0430 O.2 1 UNK -0.2695 8 O2 2.1790 0.7040 0.8600 O.2 1 UNK -0.2241 9 C4 2.8870 2.5180 -1.7910 C.ar 1 UNK 0.0452 10 C5 3.8710 2.5410 -2.7710 C.ar 1 UNK -0.0394 11 C6 4.8390 3.5260 -2.7520 C.ar 1 UNK -0.0600 12 C7 4.8360 4.4810 -1.7520 C.ar 1 UNK -0.0616 13 C8 3.8620 4.4570 -0.7720 C.ar 1 UNK -0.0600 14 C9 2.8870 3.4790 -0.7880 C.ar 1 UNK -0.0394 15 N1 1.9030 1.5270 -1.8100 N.pl3 1 UNK -0.2525 16 H -2.3594 3.3865 0.2026 H 1 UNK 0.0270 17 H1 -0.7898 3.7367 0.8859 H 1 UNK 0.0270 18 H2 -1.9848 2.8842 1.8337 H 1 UNK 0.0270 19 H3 -1.9027 1.0369 0.2559 H 1 UNK 0.0831 20 H4 3.8788 1.8231 -3.5123 H 1 UNK 0.0636 21 H5 5.5652 3.5493 -3.4848 H 1 UNK 0.0618 22 H6 5.5629 5.2134 -1.7375 H 1 UNK 0.0618 23 H7 3.8632 5.1711 -0.0269 H 1 UNK 0.0618 24 H8 2.1597 3.4622 -0.0560 H 1 UNK 0.0636 25 H9 1.9065 0.8440 -2.5190 H 1 UNK 0.1708 @BOND 1 10 11 ar 2 10 9 ar 3 11 12 ar 4 7 6 2 5 15 9 1 6 15 5 1 7 9 14 ar 8 12 13 ar 9 6 5 am 10 6 2 1 11 5 4 am 12 14 13 ar 13 2 1 1 14 2 3 1 15 4 8 2 16 4 3 1 17 1 16 1 18 1 17 1 19 1 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 26 15 25 1 @MOLECULE FDBF07061 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1790 0.6910 0.1930 C.ar 1 UNK 0.0046 2 C1 -2.4970 -0.1250 1.2630 C.ar 1 UNK -0.0543 3 C2 -3.5270 -1.0390 1.1530 C.ar 1 UNK -0.0614 4 C3 -4.2340 -1.1460 -0.0350 C.ar 1 UNK -0.0617 5 C4 -3.9090 -0.3300 -1.1090 C.ar 1 UNK -0.0614 6 C5 -2.8820 0.5870 -0.9930 C.ar 1 UNK -0.0543 7 C6 -1.5880 3.0250 0.8500 C.3 1 UNK -0.0116 8 C7 -1.0590 1.6920 0.3180 C.3 1 UNK 0.2143 9 O -0.0040 1.1760 1.1840 O.3 1 UNK -0.4283 10 C8 1.1110 1.0980 0.4390 C.2 1 UNK 0.4277 11 N 0.9110 1.5040 -0.8210 N.am 1 UNK -0.1185 12 C9 -0.3660 1.8890 -1.0160 C.2 1 UNK 0.2893 13 O1 -0.8580 2.3050 -2.0430 O.2 1 UNK -0.2687 14 O2 2.1790 0.7040 0.8600 O.2 1 UNK -0.2241 15 C10 2.8870 2.5180 -1.7910 C.ar 1 UNK 0.0452 16 C11 3.8710 2.5410 -2.7710 C.ar 1 UNK -0.0394 17 C12 4.8390 3.5260 -2.7520 C.ar 1 UNK -0.0600 18 C13 4.8360 4.4810 -1.7520 C.ar 1 UNK -0.0616 19 C14 3.8620 4.4570 -0.7720 C.ar 1 UNK -0.0600 20 C15 2.8870 3.4790 -0.7880 C.ar 1 UNK -0.0394 21 N1 1.9030 1.5270 -1.8100 N.pl3 1 UNK -0.2525 22 H -1.9647 -0.0512 2.1441 H 1 UNK 0.0622 23 H1 -3.7701 -1.6418 1.9546 H 1 UNK 0.0618 24 H2 -5.0007 -1.8315 -0.1202 H 1 UNK 0.0618 25 H3 -4.4341 -0.4079 -1.9940 H 1 UNK 0.0618 26 H4 -2.6397 1.1942 -1.7915 H 1 UNK 0.0622 27 H5 -2.3594 3.3865 0.2026 H 1 UNK 0.0276 28 H6 -0.7898 3.7367 0.8859 H 1 UNK 0.0276 29 H7 -1.9848 2.8842 1.8337 H 1 UNK 0.0276 30 H8 3.8788 1.8231 -3.5123 H 1 UNK 0.0636 31 H9 5.5652 3.5493 -3.4848 H 1 UNK 0.0618 32 H10 5.5629 5.2134 -1.7375 H 1 UNK 0.0618 33 H11 3.8632 5.1711 -0.0269 H 1 UNK 0.0618 34 H12 2.1597 3.4622 -0.0560 H 1 UNK 0.0636 35 H13 1.9065 0.8440 -2.5190 H 1 UNK 0.1708 @BOND 1 16 17 ar 2 16 15 ar 3 17 18 ar 4 13 12 2 5 21 15 1 6 21 11 1 7 15 20 ar 8 18 19 ar 9 5 6 ar 10 5 4 ar 11 12 11 am 12 12 8 1 13 6 1 ar 14 11 10 am 15 20 19 ar 16 4 3 ar 17 1 8 1 18 1 2 ar 19 8 7 1 20 8 9 1 21 10 14 2 22 10 9 1 23 3 2 ar 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 7 29 1 32 16 30 1 33 17 31 1 34 18 32 1 35 19 33 1 36 20 34 1 37 21 35 1 @MOLECULE FDBF07062 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5880 3.0250 0.8500 C.3 1 UNK -0.0189 2 C1 -1.0590 1.6920 0.3180 C.3 1 UNK 0.1776 3 O -0.0040 1.1760 1.1840 O.3 1 UNK -0.4376 4 C2 1.1110 1.0980 0.4390 C.2 1 UNK 0.4074 5 N 0.9110 1.5040 -0.8210 N.am 1 UNK -0.2185 6 C3 -0.3660 1.8890 -1.0160 C.2 1 UNK 0.2624 7 O1 -0.8580 2.3050 -2.0430 O.2 1 UNK -0.2713 8 O2 2.1790 0.7040 0.8600 O.2 1 UNK -0.2260 9 H -2.0730 2.8664 1.7905 H 1 UNK 0.0270 10 H1 -2.2880 3.4349 0.1523 H 1 UNK 0.0270 11 H2 -0.7730 3.7061 0.9794 H 1 UNK 0.0270 12 H3 -1.9027 1.0369 0.2559 H 1 UNK 0.0830 13 H4 1.6077 1.5194 -1.5164 H 1 UNK 0.1610 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 4 5 am 6 4 8 2 7 5 6 am 8 6 7 2 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 5 13 1 @MOLECULE FDBF07063 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6610 -0.5160 -1.2530 C.ar 1 UNK -0.0115 2 C1 2.0270 -0.7250 -1.2810 C.ar 1 UNK -0.0558 3 C2 2.6300 -1.1980 -2.4310 C.ar 1 UNK -0.0614 4 C3 1.8690 -1.4540 -3.5560 C.ar 1 UNK -0.0617 5 C4 0.5030 -1.2390 -3.5300 C.ar 1 UNK -0.0614 6 C5 -0.1010 -0.7700 -2.3790 C.ar 1 UNK -0.0558 7 C6 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0269 8 C7 0.0020 -0.0040 0.0020 C.3 1 UNK 0.1608 9 N 0.6950 -0.5170 1.1940 N.2 1 UNK -0.2559 10 C8 -0.1600 -1.2250 1.8690 C.2 1 UNK 0.0836 11 N1 -1.3980 -1.2700 1.2760 N.am 1 UNK -0.2744 12 C9 -1.4040 -0.5560 0.1310 C.2 1 UNK 0.2497 13 O -2.3330 -0.3910 -0.6300 O.2 1 UNK -0.2724 14 H 2.5965 -0.5279 -0.4433 H 1 UNK 0.0621 15 H1 3.6490 -1.3601 -2.4498 H 1 UNK 0.0618 16 H2 2.3199 -1.8055 -4.4152 H 1 UNK 0.0618 17 H3 -0.0653 -1.4288 -4.3703 H 1 UNK 0.0618 18 H4 -1.1202 -0.6093 -2.3596 H 1 UNK 0.0621 19 H5 -0.5262 1.8803 -0.8630 H 1 UNK 0.0261 20 H6 0.9848 1.8965 0.0143 H 1 UNK 0.0261 21 H7 -0.5303 1.8711 0.8843 H 1 UNK 0.0261 22 H8 0.0667 -1.7023 2.7555 H 1 UNK 0.0997 23 H9 -2.1743 -1.7563 1.6367 H 1 UNK 0.1557 @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 1 8 1 8 13 12 2 9 8 7 1 10 8 12 1 11 8 9 1 12 12 11 am 13 9 10 2 14 11 10 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 10 22 1 24 11 23 1 @MOLECULE FDBF07064 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0340 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.1270 3 N 0.6950 -0.5170 1.1940 N.2 1 UNK -0.2625 4 C2 -0.1600 -1.2250 1.8690 C.2 1 UNK 0.1002 5 N1 -1.3980 -1.2700 1.2760 N.am 1 UNK -0.1952 6 C3 -1.4040 -0.5560 0.1310 C.2 1 UNK 0.2584 7 O -2.3330 -0.3910 -0.6300 O.2 1 UNK -0.2716 8 N2 -2.5030 -1.9610 1.7910 N.3 1 UNK -0.2461 9 H -0.5262 1.8803 -0.8630 H 1 UNK 0.0255 10 H1 0.9848 1.8965 0.0143 H 1 UNK 0.0255 11 H2 -0.5303 1.8711 0.8843 H 1 UNK 0.0255 12 H3 0.4785 -0.2950 -0.9108 H 1 UNK 0.0639 13 H4 0.0667 -1.7023 2.7555 H 1 UNK 0.1012 14 H5 -3.3009 -1.8395 1.1673 H 1 UNK 0.1411 15 H6 -2.7339 -1.5934 2.7140 H 1 UNK 0.1411 @BOND 1 7 6 2 2 2 1 1 3 2 6 1 4 2 3 1 5 6 5 am 6 3 4 2 7 5 8 1 8 5 4 1 9 1 9 1 10 1 10 1 11 1 11 1 12 2 12 1 13 4 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF07065 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6610 -0.5160 -1.2530 C.ar 1 UNK -0.0115 2 C1 2.0270 -0.7250 -1.2810 C.ar 1 UNK -0.0558 3 C2 2.6300 -1.1980 -2.4310 C.ar 1 UNK -0.0614 4 C3 1.8690 -1.4540 -3.5560 C.ar 1 UNK -0.0617 5 C4 0.5030 -1.2390 -3.5300 C.ar 1 UNK -0.0614 6 C5 -0.1010 -0.7700 -2.3790 C.ar 1 UNK -0.0558 7 C6 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0269 8 C7 0.0020 -0.0040 0.0020 C.3 1 UNK 0.1623 9 N 0.6950 -0.5170 1.1940 N.2 1 UNK -0.2544 10 C8 -0.1600 -1.2250 1.8690 C.2 1 UNK 0.1010 11 N1 -1.3980 -1.2700 1.2760 N.am 1 UNK -0.1947 12 C9 -1.4040 -0.5560 0.1310 C.2 1 UNK 0.2660 13 O -2.3330 -0.3910 -0.6300 O.2 1 UNK -0.2709 14 N2 -2.5030 -1.9610 1.7910 N.3 1 UNK -0.2461 15 H 2.5965 -0.5279 -0.4433 H 1 UNK 0.0621 16 H1 3.6490 -1.3601 -2.4498 H 1 UNK 0.0618 17 H2 2.3199 -1.8055 -4.4152 H 1 UNK 0.0618 18 H3 -0.0653 -1.4288 -4.3703 H 1 UNK 0.0618 19 H4 -1.1202 -0.6093 -2.3596 H 1 UNK 0.0621 20 H5 -0.5262 1.8803 -0.8630 H 1 UNK 0.0261 21 H6 0.9848 1.8965 0.0143 H 1 UNK 0.0261 22 H7 -0.5303 1.8711 0.8843 H 1 UNK 0.0261 23 H8 0.0667 -1.7023 2.7555 H 1 UNK 0.1012 24 H9 -3.3009 -1.8395 1.1673 H 1 UNK 0.1411 25 H10 -2.7339 -1.5934 2.7140 H 1 UNK 0.1411 @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 1 8 1 8 13 12 2 9 8 7 1 10 8 12 1 11 8 9 1 12 12 11 am 13 9 10 2 14 11 14 1 15 11 10 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 10 23 1 25 14 24 1 26 14 25 1 @MOLECULE FDBF07066 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5630 -3.3530 1.6950 C.ar 1 UNK 0.0450 2 C1 -3.6580 -4.0400 2.2040 C.ar 1 UNK -0.0394 3 C2 -3.7160 -5.4160 2.1030 C.ar 1 UNK -0.0600 4 C3 -2.6800 -6.1110 1.5050 C.ar 1 UNK -0.0616 5 C4 -1.5860 -5.4310 1.0020 C.ar 1 UNK -0.0600 6 C5 -1.5240 -4.0540 1.0950 C.ar 1 UNK -0.0394 7 C6 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0340 8 C7 0.0020 -0.0040 0.0020 C.3 1 UNK 0.1272 9 N 0.6950 -0.5170 1.1940 N.2 1 UNK -0.2622 10 C8 -0.1600 -1.2250 1.8690 C.2 1 UNK 0.1036 11 N1 -1.3980 -1.2700 1.2760 N.am 1 UNK -0.1777 12 C9 -1.4040 -0.5560 0.1310 C.2 1 UNK 0.2612 13 O -2.3330 -0.3910 -0.6300 O.2 1 UNK -0.2713 14 N2 -2.5030 -1.9610 1.7910 N.pl3 1 UNK -0.2566 15 H -4.4273 -3.5225 2.6572 H 1 UNK 0.0636 16 H1 -4.5328 -5.9263 2.4739 H 1 UNK 0.0618 17 H2 -2.7237 -7.1396 1.4341 H 1 UNK 0.0618 18 H3 -0.8150 -5.9527 0.5566 H 1 UNK 0.0618 19 H4 -0.7074 -3.5468 0.7195 H 1 UNK 0.0636 20 H5 -0.5262 1.8803 -0.8630 H 1 UNK 0.0255 21 H6 0.9848 1.8965 0.0143 H 1 UNK 0.0255 22 H7 -0.5303 1.8711 0.8843 H 1 UNK 0.0255 23 H8 0.4785 -0.2950 -0.9108 H 1 UNK 0.0639 24 H9 0.0667 -1.7023 2.7555 H 1 UNK 0.1015 25 H10 -3.2371 -1.4652 2.2205 H 1 UNK 0.1706 @BOND 1 13 12 2 2 8 7 1 3 8 12 1 4 8 9 1 5 12 11 am 6 5 6 ar 7 5 4 ar 8 6 1 ar 9 9 10 2 10 11 14 1 11 11 10 1 12 4 3 ar 13 1 14 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 7 21 1 23 7 22 1 24 8 23 1 25 10 24 1 26 14 25 1 @MOLECULE FDBF07067 35 37 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5630 -3.3530 1.6950 C.ar 1 UNK 0.0450 2 C1 -3.6580 -4.0400 2.2040 C.ar 1 UNK -0.0394 3 C2 -3.7160 -5.4160 2.1030 C.ar 1 UNK -0.0600 4 C3 -2.6800 -6.1110 1.5050 C.ar 1 UNK -0.0616 5 C4 -1.5860 -5.4310 1.0020 C.ar 1 UNK -0.0600 6 C5 -1.5240 -4.0540 1.0950 C.ar 1 UNK -0.0394 7 C6 0.6610 -0.5160 -1.2530 C.ar 1 UNK -0.0115 8 C7 2.0270 -0.7250 -1.2810 C.ar 1 UNK -0.0558 9 C8 2.6300 -1.1980 -2.4310 C.ar 1 UNK -0.0614 10 C9 1.8690 -1.4540 -3.5560 C.ar 1 UNK -0.0617 11 C10 0.5030 -1.2390 -3.5300 C.ar 1 UNK -0.0614 12 C11 -0.1010 -0.7700 -2.3790 C.ar 1 UNK -0.0558 13 C12 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0269 14 C13 0.0020 -0.0040 0.0020 C.3 1 UNK 0.1626 15 N 0.6950 -0.5170 1.1940 N.2 1 UNK -0.2542 16 C14 -0.1600 -1.2250 1.8690 C.2 1 UNK 0.1043 17 N1 -1.3980 -1.2700 1.2760 N.am 1 UNK -0.1772 18 C15 -1.4040 -0.5560 0.1310 C.2 1 UNK 0.2688 19 O -2.3330 -0.3910 -0.6300 O.2 1 UNK -0.2706 20 N2 -2.5030 -1.9610 1.7910 N.pl3 1 UNK -0.2566 21 H -4.4273 -3.5225 2.6572 H 1 UNK 0.0636 22 H1 -4.5328 -5.9263 2.4739 H 1 UNK 0.0618 23 H2 -2.7237 -7.1396 1.4341 H 1 UNK 0.0618 24 H3 -0.8150 -5.9527 0.5566 H 1 UNK 0.0618 25 H4 -0.7074 -3.5468 0.7195 H 1 UNK 0.0636 26 H5 2.5965 -0.5279 -0.4433 H 1 UNK 0.0621 27 H6 3.6490 -1.3601 -2.4498 H 1 UNK 0.0618 28 H7 2.3199 -1.8055 -4.4152 H 1 UNK 0.0618 29 H8 -0.0653 -1.4288 -4.3703 H 1 UNK 0.0618 30 H9 -1.1202 -0.6093 -2.3596 H 1 UNK 0.0621 31 H10 -0.5262 1.8803 -0.8630 H 1 UNK 0.0261 32 H11 0.9848 1.8965 0.0143 H 1 UNK 0.0261 33 H12 -0.5303 1.8711 0.8843 H 1 UNK 0.0261 34 H13 0.0667 -1.7023 2.7555 H 1 UNK 0.1015 35 H14 -3.2371 -1.4652 2.2205 H 1 UNK 0.1706 @BOND 1 10 11 ar 2 10 9 ar 3 11 12 ar 4 9 8 ar 5 12 7 ar 6 8 7 ar 7 7 14 1 8 19 18 2 9 14 13 1 10 14 18 1 11 14 15 1 12 18 17 am 13 5 6 ar 14 5 4 ar 15 6 1 ar 16 15 16 2 17 17 20 1 18 17 16 1 19 4 3 ar 20 1 20 1 21 1 2 ar 22 3 2 ar 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 16 34 1 37 20 35 1 @MOLECULE FDBF07068 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0340 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.1255 3 N 0.6950 -0.5170 1.1940 N.2 1 UNK -0.2640 4 C2 -0.1600 -1.2250 1.8690 C.2 1 UNK 0.0828 5 N1 -1.3980 -1.2700 1.2760 N.am 1 UNK -0.2750 6 C3 -1.4040 -0.5560 0.1310 C.2 1 UNK 0.2421 7 O -2.3330 -0.3910 -0.6300 O.2 1 UNK -0.2731 8 H 0.9805 1.8969 -0.0818 H 1 UNK 0.0255 9 H1 -0.4449 1.8721 0.9286 H 1 UNK 0.0255 10 H2 -0.6072 1.8789 -0.8112 H 1 UNK 0.0255 11 H3 0.4785 -0.2950 -0.9108 H 1 UNK 0.0638 12 H4 0.0667 -1.7023 2.7555 H 1 UNK 0.0997 13 H5 -2.1743 -1.7563 1.6367 H 1 UNK 0.1557 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 2 5 4 5 1 6 5 6 am 7 6 7 2 8 1 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 4 12 1 13 5 13 1 @MOLECULE FDBF07069 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4610 0.0100 C.3 1 UNK 0.0004 2 N 0.0020 -0.0040 0.0020 N.pl3 1 UNK -0.3360 3 C1 0.0240 -0.7430 1.2670 C.3 1 UNK 0.0004 4 C2 0.0000 -0.6940 -1.2070 C.ar 1 UNK 0.0292 5 C3 -0.0210 0.0100 -2.4080 C.ar 1 UNK -0.0407 6 C4 -0.0170 -0.6680 -3.6060 C.ar 1 UNK -0.0600 7 C5 -0.0040 -2.0660 -3.6150 C.ar 1 UNK -0.0616 8 C6 0.0120 -2.7700 -2.4070 C.ar 1 UNK -0.0600 9 C7 0.0130 -2.0850 -1.2130 C.ar 1 UNK -0.0407 10 H -0.0324 1.8230 -0.9968 H 1 UNK 0.0428 11 H1 0.8554 1.8269 0.5081 H 1 UNK 0.0428 12 H2 -0.8916 1.8030 0.5245 H 1 UNK 0.0428 13 H3 0.0365 -1.7939 1.0660 H 1 UNK 0.0428 14 H4 -0.8478 -0.4994 1.8376 H 1 UNK 0.0428 15 H5 0.8993 -0.4754 1.8212 H 1 UNK 0.0428 16 H6 -0.0396 1.0418 -2.4001 H 1 UNK 0.0636 17 H7 -0.0236 -0.1453 -4.4958 H 1 UNK 0.0618 18 H8 -0.0062 -2.5773 -4.5114 H 1 UNK 0.0618 19 H9 0.0230 -3.8019 -2.4106 H 1 UNK 0.0618 20 H10 0.0234 -2.6041 -0.3211 H 1 UNK 0.0636 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 5 4 ar 5 8 9 ar 6 9 4 ar 7 4 2 1 8 2 1 1 9 2 3 1 10 1 10 1 11 1 11 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 8 19 1 20 9 20 1 @MOLECULE FDBF07070 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0050 -2.7440 -4.8030 N.2 1 UNK -0.1575 2 N1 -0.0180 -2.1180 -5.8730 N.2 1 UNK -0.2030 3 C 0.0000 -0.6940 -1.2070 C.ar 1 UNK -0.0616 4 C1 -0.0210 0.0100 -2.4080 C.ar 1 UNK -0.0597 5 C2 -0.0170 -0.6680 -3.6060 C.ar 1 UNK -0.0346 6 C3 -0.0040 -2.0660 -3.6150 C.ar 1 UNK 0.0855 7 C4 0.0120 -2.7700 -2.4070 C.ar 1 UNK -0.0346 8 C5 0.0130 -2.0850 -1.2130 C.ar 1 UNK -0.0597 9 H -0.0187 -2.6053 -6.7284 H 1 UNK 0.2119 10 H1 0.0059 -0.1828 -0.3105 H 1 UNK 0.0618 11 H2 -0.0396 1.0418 -2.4001 H 1 UNK 0.0618 12 H3 -0.0236 -0.1453 -4.4958 H 1 UNK 0.0639 13 H4 0.0230 -3.8019 -2.4106 H 1 UNK 0.0639 14 H5 0.0234 -2.6041 -0.3211 H 1 UNK 0.0618 @BOND 1 2 1 2 2 1 6 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 4 3 ar 7 7 8 ar 8 8 3 ar 9 2 9 1 10 3 10 1 11 4 11 1 12 5 12 1 13 7 13 1 14 8 14 1 @MOLECULE FDBF07071 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0050 -2.7440 -4.8030 N.2 1 UNK -0.1575 2 N1 -0.0180 -2.1180 -5.8730 N.2 1 UNK -0.2030 3 C -0.0180 1.4610 0.0100 C.3 1 UNK 0.0004 4 N2 0.0020 -0.0040 0.0020 N.pl3 1 UNK -0.3360 5 C1 0.0240 -0.7430 1.2670 C.3 1 UNK 0.0004 6 C2 0.0000 -0.6940 -1.2070 C.ar 1 UNK 0.0293 7 C3 -0.0210 0.0100 -2.4080 C.ar 1 UNK -0.0386 8 C4 -0.0170 -0.6680 -3.6060 C.ar 1 UNK -0.0328 9 C5 -0.0040 -2.0660 -3.6150 C.ar 1 UNK 0.0856 10 C6 0.0120 -2.7700 -2.4070 C.ar 1 UNK -0.0328 11 C7 0.0130 -2.0850 -1.2130 C.ar 1 UNK -0.0386 12 H -0.0187 -2.6053 -6.7284 H 1 UNK 0.2119 13 H1 -0.0324 1.8230 -0.9968 H 1 UNK 0.0428 14 H2 0.8554 1.8269 0.5081 H 1 UNK 0.0428 15 H3 -0.8916 1.8030 0.5245 H 1 UNK 0.0428 16 H4 0.0365 -1.7939 1.0660 H 1 UNK 0.0428 17 H5 -0.8478 -0.4994 1.8376 H 1 UNK 0.0428 18 H6 0.8993 -0.4754 1.8212 H 1 UNK 0.0428 19 H7 -0.0396 1.0418 -2.4001 H 1 UNK 0.0637 20 H8 -0.0236 -0.1453 -4.4958 H 1 UNK 0.0640 21 H9 0.0230 -3.8019 -2.4106 H 1 UNK 0.0640 22 H10 0.0234 -2.6041 -0.3211 H 1 UNK 0.0637 @BOND 1 2 1 2 2 1 9 1 3 9 8 ar 4 9 10 ar 5 8 7 ar 6 7 6 ar 7 10 11 ar 8 11 6 ar 9 6 4 1 10 4 3 1 11 4 5 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 5 18 1 19 7 19 1 20 8 20 1 21 10 21 1 22 11 22 1 @MOLECULE FDBF07072 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7030 -1.9010 -2.7740 C.ar 1 UNK -0.0336 2 C1 3.4890 -2.2800 -3.8460 C.ar 1 UNK -0.0576 3 C2 4.7340 -1.7070 -4.0260 C.ar 1 UNK -0.0615 4 C3 5.1970 -0.7630 -3.1280 C.ar 1 UNK -0.0617 5 C4 4.4130 -0.3890 -2.0530 C.ar 1 UNK -0.0615 6 C5 3.1660 -0.9580 -1.8760 C.ar 1 UNK -0.0576 7 C6 1.3430 -2.5220 -2.5810 C.3 1 UNK 0.0598 8 C7 1.4960 -3.9560 -2.2850 C.1 1 UNK 0.0672 9 N 1.6130 -5.0620 -2.0570 N.1 1 UNK -0.1962 10 H 3.1465 -2.9904 -4.5116 H 1 UNK 0.0621 11 H1 5.3179 -1.9838 -4.8306 H 1 UNK 0.0618 12 H2 6.1279 -0.3377 -3.2605 H 1 UNK 0.0618 13 H3 4.7587 0.3152 -1.3824 H 1 UNK 0.0618 14 H4 2.5806 -0.6787 -1.0733 H 1 UNK 0.0621 15 H5 0.7660 -2.4017 -3.4740 H 1 UNK 0.0467 16 H6 0.8435 -2.0409 -1.7662 H 1 UNK 0.0467 @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 7 8 1 8 8 9 3 9 5 6 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 @MOLECULE FDBF07073 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7030 -1.9010 -2.7740 C.ar 1 UNK -0.0308 2 C1 3.4890 -2.2800 -3.8460 C.ar 1 UNK -0.0573 3 C2 4.7340 -1.7070 -4.0260 C.ar 1 UNK -0.0615 4 C3 5.1970 -0.7630 -3.1280 C.ar 1 UNK -0.0617 5 C4 4.4130 -0.3890 -2.0530 C.ar 1 UNK -0.0615 6 C5 3.1660 -0.9580 -1.8760 C.ar 1 UNK -0.0573 7 C6 0.6290 -1.8340 -1.4150 C.3 1 UNK -0.0454 8 C7 1.3430 -2.5220 -2.5810 C.3 1 UNK 0.0682 9 C8 1.4960 -3.9560 -2.2850 C.1 1 UNK 0.0703 10 N 1.6130 -5.0620 -2.0570 N.1 1 UNK -0.1959 11 H 3.1465 -2.9904 -4.5116 H 1 UNK 0.0621 12 H1 5.3179 -1.9838 -4.8306 H 1 UNK 0.0618 13 H2 6.1279 -0.3377 -3.2605 H 1 UNK 0.0618 14 H3 4.7587 0.3152 -1.3824 H 1 UNK 0.0618 15 H4 2.5806 -0.6787 -1.0733 H 1 UNK 0.0621 16 H5 0.5177 -0.7917 -1.6300 H 1 UNK 0.0245 17 H6 1.2064 -1.9544 -0.5222 H 1 UNK 0.0245 18 H7 -0.3362 -2.2749 -1.2777 H 1 UNK 0.0245 19 H8 0.7659 -2.4016 -3.4739 H 1 UNK 0.0500 @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 9 1 8 8 7 1 9 9 10 3 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 7 18 1 19 8 19 1 @MOLECULE FDBF07074 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5170 -2.3490 -3.8580 C.3 1 UNK -0.0454 2 C1 2.7030 -1.9010 -2.7740 C.ar 1 UNK -0.0308 3 C2 3.4890 -2.2800 -3.8460 C.ar 1 UNK -0.0573 4 C3 4.7340 -1.7070 -4.0260 C.ar 1 UNK -0.0615 5 C4 5.1970 -0.7630 -3.1280 C.ar 1 UNK -0.0617 6 C5 4.4130 -0.3890 -2.0530 C.ar 1 UNK -0.0615 7 C6 3.1660 -0.9580 -1.8760 C.ar 1 UNK -0.0573 8 C7 1.3430 -2.5220 -2.5810 C.3 1 UNK 0.0682 9 C8 1.4960 -3.9560 -2.2850 C.1 1 UNK 0.0703 10 N 1.6130 -5.0620 -2.0570 N.1 1 UNK -0.1959 11 H 0.4062 -1.3066 -4.0726 H 1 UNK 0.0245 12 H1 -0.4484 -2.7895 -3.7207 H 1 UNK 0.0245 13 H2 1.0158 -2.8299 -4.6733 H 1 UNK 0.0245 14 H3 3.1465 -2.9904 -4.5116 H 1 UNK 0.0621 15 H4 5.3179 -1.9838 -4.8306 H 1 UNK 0.0618 16 H5 6.1279 -0.3377 -3.2605 H 1 UNK 0.0618 17 H6 4.7587 0.3152 -1.3824 H 1 UNK 0.0618 18 H7 2.5806 -0.6787 -1.0733 H 1 UNK 0.0621 19 H8 0.8436 -2.0412 -1.7660 H 1 UNK 0.0500 @BOND 1 4 3 ar 2 4 5 ar 3 1 8 1 4 3 2 ar 5 5 6 ar 6 2 8 1 7 2 7 ar 8 8 9 1 9 9 10 3 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 5 16 1 17 6 17 1 18 7 18 1 19 8 19 1 @MOLECULE FDBF07076 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5170 -2.3490 -3.8580 C.3 1 UNK -0.0498 2 C1 0.6290 -1.8340 -1.4150 C.3 1 UNK -0.0498 3 C2 1.3430 -2.5220 -2.5810 C.3 1 UNK 0.0406 4 C3 1.4960 -3.9560 -2.2850 C.1 1 UNK 0.0653 5 N 1.6130 -5.0620 -2.0570 N.1 1 UNK -0.1963 6 H 1.0159 -2.8299 -4.6733 H 1 UNK 0.0242 7 H1 0.4061 -1.3066 -4.0726 H 1 UNK 0.0242 8 H2 -0.4484 -2.7896 -3.7208 H 1 UNK 0.0242 9 H3 0.5177 -0.7917 -1.6300 H 1 UNK 0.0242 10 H4 1.2064 -1.9544 -0.5222 H 1 UNK 0.0242 11 H5 -0.3362 -2.2749 -1.2777 H 1 UNK 0.0242 12 H6 2.3084 -2.0816 -2.7186 H 1 UNK 0.0448 @BOND 1 1 3 1 2 3 4 1 3 3 2 1 4 4 5 3 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 @MOLECULE FDBF07077 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5170 -2.3490 -3.8580 C.3 1 UNK -0.0495 2 C1 0.3510 -0.3740 -1.7780 C.3 1 UNK -0.0641 3 C2 0.6290 -1.8340 -1.4150 C.3 1 UNK -0.0405 4 C3 1.3430 -2.5220 -2.5810 C.3 1 UNK 0.0431 5 C4 1.4960 -3.9560 -2.2850 C.1 1 UNK 0.0656 6 N 1.6130 -5.0620 -2.0570 N.1 1 UNK -0.1963 7 H 1.0159 -2.8299 -4.6733 H 1 UNK 0.0242 8 H1 0.4061 -1.3066 -4.0726 H 1 UNK 0.0242 9 H2 -0.4484 -2.7896 -3.7208 H 1 UNK 0.0242 10 H3 -0.1482 0.1073 -0.9631 H 1 UNK 0.0230 11 H4 -0.2690 -0.3349 -2.6492 H 1 UNK 0.0230 12 H5 1.2757 0.1267 -1.9756 H 1 UNK 0.0230 13 H6 1.2491 -1.8732 -0.5439 H 1 UNK 0.0275 14 H7 -0.2956 -2.3349 -1.2172 H 1 UNK 0.0275 15 H8 2.3084 -2.0816 -2.7186 H 1 UNK 0.0451 @BOND 1 1 4 1 2 4 5 1 3 4 3 1 4 5 6 3 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 2 12 1 12 3 13 1 13 3 14 1 14 4 15 1 @MOLECULE FDBF07078 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7030 -1.9010 -2.7740 C.ar 1 UNK -0.0305 2 C1 3.4890 -2.2800 -3.8460 C.ar 1 UNK -0.0573 3 C2 4.7340 -1.7070 -4.0260 C.ar 1 UNK -0.0615 4 C3 5.1970 -0.7630 -3.1280 C.ar 1 UNK -0.0617 5 C4 4.4130 -0.3890 -2.0530 C.ar 1 UNK -0.0615 6 C5 3.1660 -0.9580 -1.8760 C.ar 1 UNK -0.0573 7 C6 0.3510 -0.3740 -1.7780 C.3 1 UNK -0.0638 8 C7 0.6290 -1.8340 -1.4150 C.3 1 UNK -0.0361 9 C8 1.3430 -2.5220 -2.5810 C.3 1 UNK 0.0708 10 C9 1.4960 -3.9560 -2.2850 C.1 1 UNK 0.0705 11 N 1.6130 -5.0620 -2.0570 N.1 1 UNK -0.1959 12 H 3.1465 -2.9904 -4.5116 H 1 UNK 0.0621 13 H1 5.3179 -1.9838 -4.8306 H 1 UNK 0.0618 14 H2 6.1279 -0.3377 -3.2605 H 1 UNK 0.0618 15 H3 4.7587 0.3152 -1.3824 H 1 UNK 0.0618 16 H4 2.5806 -0.6787 -1.0733 H 1 UNK 0.0621 17 H5 -0.1482 0.1073 -0.9631 H 1 UNK 0.0230 18 H6 -0.2690 -0.3349 -2.6492 H 1 UNK 0.0230 19 H7 1.2757 0.1267 -1.9756 H 1 UNK 0.0230 20 H8 1.2491 -1.8732 -0.5439 H 1 UNK 0.0278 21 H9 -0.2956 -2.3349 -1.2172 H 1 UNK 0.0278 22 H10 0.7659 -2.4016 -3.4739 H 1 UNK 0.0503 @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 9 10 1 8 9 8 1 9 10 11 3 10 5 6 ar 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 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 9 22 1 @MOLECULE FDBF07079 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5170 -2.3490 -3.8580 C.3 1 UNK -0.0428 2 C1 2.7030 -1.9010 -2.7740 C.ar 1 UNK -0.0280 3 C2 3.4890 -2.2800 -3.8460 C.ar 1 UNK -0.0571 4 C3 4.7340 -1.7070 -4.0260 C.ar 1 UNK -0.0615 5 C4 5.1970 -0.7630 -3.1280 C.ar 1 UNK -0.0617 6 C5 4.4130 -0.3890 -2.0530 C.ar 1 UNK -0.0615 7 C6 3.1660 -0.9580 -1.8760 C.ar 1 UNK -0.0571 8 C7 0.6290 -1.8340 -1.4150 C.3 1 UNK -0.0428 9 C8 1.3430 -2.5220 -2.5810 C.3 1 UNK 0.0766 10 C9 1.4960 -3.9560 -2.2850 C.1 1 UNK 0.0734 11 N 1.6130 -5.0620 -2.0570 N.1 1 UNK -0.1957 12 H 1.0159 -2.8299 -4.6733 H 1 UNK 0.0248 13 H1 0.4061 -1.3066 -4.0726 H 1 UNK 0.0248 14 H2 -0.4484 -2.7896 -3.7208 H 1 UNK 0.0248 15 H3 3.1465 -2.9904 -4.5116 H 1 UNK 0.0621 16 H4 5.3179 -1.9838 -4.8306 H 1 UNK 0.0618 17 H5 6.1279 -0.3377 -3.2605 H 1 UNK 0.0618 18 H6 4.7587 0.3152 -1.3824 H 1 UNK 0.0618 19 H7 2.5806 -0.6787 -1.0733 H 1 UNK 0.0621 20 H8 0.5177 -0.7917 -1.6300 H 1 UNK 0.0248 21 H9 1.2064 -1.9544 -0.5222 H 1 UNK 0.0248 22 H10 -0.3362 -2.2749 -1.2777 H 1 UNK 0.0248 @BOND 1 4 3 ar 2 4 5 ar 3 1 9 1 4 3 2 ar 5 5 6 ar 6 2 9 1 7 2 7 ar 8 9 10 1 9 9 8 1 10 10 11 3 11 6 7 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 6 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF07081 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5170 -2.3490 -3.8580 C.3 1 UNK -0.0426 2 C1 2.7030 -1.9010 -2.7740 C.ar 1 UNK -0.0278 3 C2 3.4890 -2.2800 -3.8460 C.ar 1 UNK -0.0571 4 C3 4.7340 -1.7070 -4.0260 C.ar 1 UNK -0.0615 5 C4 5.1970 -0.7630 -3.1280 C.ar 1 UNK -0.0617 6 C5 4.4130 -0.3890 -2.0530 C.ar 1 UNK -0.0615 7 C6 3.1660 -0.9580 -1.8760 C.ar 1 UNK -0.0571 8 C7 0.3510 -0.3740 -1.7780 C.3 1 UNK -0.0635 9 C8 0.6290 -1.8340 -1.4150 C.3 1 UNK -0.0335 10 C9 1.3430 -2.5220 -2.5810 C.3 1 UNK 0.0791 11 C10 1.4960 -3.9560 -2.2850 C.1 1 UNK 0.0736 12 N 1.6130 -5.0620 -2.0570 N.1 1 UNK -0.1956 13 H 1.0159 -2.8299 -4.6733 H 1 UNK 0.0248 14 H1 0.4061 -1.3066 -4.0726 H 1 UNK 0.0248 15 H2 -0.4484 -2.7896 -3.7208 H 1 UNK 0.0248 16 H3 3.1465 -2.9904 -4.5116 H 1 UNK 0.0621 17 H4 5.3179 -1.9838 -4.8306 H 1 UNK 0.0618 18 H5 6.1279 -0.3377 -3.2605 H 1 UNK 0.0618 19 H6 4.7587 0.3152 -1.3824 H 1 UNK 0.0618 20 H7 2.5806 -0.6787 -1.0733 H 1 UNK 0.0621 21 H8 -0.1482 0.1073 -0.9631 H 1 UNK 0.0230 22 H9 -0.2690 -0.3349 -2.6492 H 1 UNK 0.0230 23 H10 1.2757 0.1267 -1.9756 H 1 UNK 0.0230 24 H11 1.2491 -1.8732 -0.5439 H 1 UNK 0.0281 25 H12 -0.2956 -2.3349 -1.2172 H 1 UNK 0.0281 @BOND 1 4 3 ar 2 4 5 ar 3 1 10 1 4 3 2 ar 5 5 6 ar 6 2 10 1 7 2 7 ar 8 10 11 1 9 10 9 1 10 11 12 3 11 6 7 ar 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 6 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 FDBF07082 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4520 -4.1480 2.3160 C.ar 1 UNK -0.0613 2 C1 2.4840 -3.8380 1.3780 C.ar 1 UNK -0.0544 3 C2 2.2840 -2.5240 1.0000 C.ar 1 UNK 0.0036 4 C3 3.0510 -1.5180 1.5600 C.ar 1 UNK 0.0469 5 C4 4.0190 -1.8290 2.4980 C.ar 1 UNK -0.0430 6 C5 4.2190 -3.1430 2.8760 C.ar 1 UNK -0.0604 7 Cl 2.7990 0.1330 1.0870 Cl 1 UNK -0.0832 8 C6 1.2290 -2.1860 -0.0220 C.3 1 UNK 0.1093 9 O 1.3870 -0.8290 -0.4390 O.3 1 UNK -0.3824 10 C7 -0.1380 -2.3680 0.5880 C.ar 1 UNK 0.0215 11 C8 -1.0930 -1.3680 0.5000 C.ar 1 UNK 0.0367 12 N -2.2840 -1.5650 1.0420 N.ar 1 UNK -0.2433 13 C9 -2.5610 -2.6910 1.6700 C.ar 1 UNK 0.1159 14 N1 -1.6760 -3.6610 1.7780 N.ar 1 UNK -0.2433 15 C10 -0.4670 -3.5370 1.2550 C.ar 1 UNK 0.0367 16 H 3.6018 -5.1294 2.5979 H 1 UNK 0.0618 17 H1 1.9111 -4.5880 0.9604 H 1 UNK 0.0622 18 H2 4.5921 -1.0793 2.9157 H 1 UNK 0.0632 19 H3 4.9409 -3.3743 3.5763 H 1 UNK 0.0618 20 H4 1.3317 -2.8333 -0.8678 H 1 UNK 0.0696 21 H5 1.2939 -0.2422 0.3278 H 1 UNK 0.2107 22 H6 -0.8783 -0.4811 0.0180 H 1 UNK 0.0834 23 H7 -3.4962 -2.8157 2.0881 H 1 UNK 0.1047 24 H8 0.2216 -4.3006 1.3427 H 1 UNK 0.0834 @BOND 1 9 8 1 2 8 10 1 3 8 3 1 4 11 10 ar 5 11 12 ar 6 10 15 ar 7 3 2 ar 8 3 4 ar 9 12 13 ar 10 7 4 1 11 15 14 ar 12 2 1 ar 13 4 5 ar 14 13 14 ar 15 1 6 ar 16 5 6 ar 17 1 16 1 18 2 17 1 19 5 18 1 20 6 19 1 21 8 20 1 22 9 21 1 23 11 22 1 24 13 23 1 25 15 24 1 @MOLECULE FDBF07083 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4520 -4.1480 2.3160 C.ar 1 UNK -0.0613 2 C1 2.4840 -3.8380 1.3780 C.ar 1 UNK -0.0550 3 C2 2.2840 -2.5240 1.0000 C.ar 1 UNK -0.0039 4 C3 3.0510 -1.5180 1.5600 C.ar 1 UNK 0.0463 5 C4 4.0190 -1.8290 2.4980 C.ar 1 UNK -0.0430 6 C5 4.2190 -3.1430 2.8760 C.ar 1 UNK -0.0604 7 Cl 2.7990 0.1330 1.0870 Cl 1 UNK -0.0832 8 C6 1.2290 -2.1860 -0.0220 C.3 1 UNK 0.0706 9 O 1.3870 -0.8290 -0.4390 O.3 1 UNK -0.3904 10 H 3.6018 -5.1294 2.5979 H 1 UNK 0.0618 11 H1 1.9111 -4.5880 0.9604 H 1 UNK 0.0621 12 H2 4.5921 -1.0793 2.9157 H 1 UNK 0.0632 13 H3 4.9409 -3.3743 3.5763 H 1 UNK 0.0618 14 H4 0.2590 -2.3155 0.4106 H 1 UNK 0.0608 15 H5 1.3317 -2.8332 -0.8679 H 1 UNK 0.0608 16 H6 1.2939 -0.2422 0.3277 H 1 UNK 0.2098 @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 1 10 1 10 1 11 2 11 1 12 5 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF07084 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5320 -4.4470 -0.0650 C.ar 1 UNK -0.0504 2 C1 4.4020 -5.1220 -1.2640 C.ar 1 UNK -0.0575 3 C2 4.1740 -6.4850 -1.2690 C.ar 1 UNK -0.0431 4 C3 4.0640 -7.1720 -0.0730 C.ar 1 UNK 0.0410 5 C4 4.1880 -6.4950 1.1270 C.ar 1 UNK -0.0431 6 C5 4.4220 -5.1330 1.1300 C.ar 1 UNK -0.0575 7 Cl 3.7700 -8.8830 -0.0790 Cl 1 UNK -0.0835 8 C6 4.7870 -2.9620 -0.0600 C.3 1 UNK -0.0397 9 H 4.4752 -4.6080 -2.1559 H 1 UNK 0.0621 10 H1 4.0858 -6.9903 -2.1645 H 1 UNK 0.0632 11 H2 4.1058 -7.0067 2.0194 H 1 UNK 0.0632 12 H3 4.5147 -4.6277 2.0250 H 1 UNK 0.0621 13 H4 4.8415 -2.6061 -1.0676 H 1 UNK 0.0278 14 H5 5.7113 -2.7605 0.4400 H 1 UNK 0.0278 15 H6 3.9892 -2.4648 0.4512 H 1 UNK 0.0278 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 7 4 1 5 4 5 ar 6 1 8 1 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 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF07086 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5210 -0.3330 1.2050 C.3 1 UNK -0.0495 2 C1 3.7110 -0.7070 -0.0380 C.3 1 UNK 0.0431 3 C2 4.4650 -0.3350 -1.2460 C.1 1 UNK 0.0656 4 N 5.0480 -0.0480 -2.1780 N.1 1 UNK -0.1963 5 C3 4.7870 -2.9620 -0.0600 C.3 1 UNK -0.0641 6 C4 3.4520 -2.2150 -0.0420 C.3 1 UNK -0.0405 7 H 4.7025 0.7215 1.2085 H 1 UNK 0.0242 8 H1 5.4546 -0.8556 1.1929 H 1 UNK 0.0242 9 H2 3.9723 -0.6034 2.0829 H 1 UNK 0.0242 10 H3 2.7774 -0.1844 -0.0262 H 1 UNK 0.0451 11 H4 4.6056 -4.0165 -0.0628 H 1 UNK 0.0230 12 H5 5.3541 -2.6999 0.8087 H 1 UNK 0.0230 13 H6 5.3350 -2.6920 -0.9385 H 1 UNK 0.0230 14 H7 2.9041 -2.4851 0.8365 H 1 UNK 0.0275 15 H8 2.8851 -2.4771 -0.9108 H 1 UNK 0.0275 @BOND 1 4 3 3 2 3 2 1 3 5 6 1 4 6 2 1 5 2 1 1 6 1 7 1 7 1 8 1 8 1 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 @MOLECULE FDBF07088 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7110 -0.7070 -0.0380 C.3 1 UNK 0.0708 2 C1 4.4650 -0.3350 -1.2460 C.1 1 UNK 0.0705 3 N 5.0480 -0.0480 -2.1780 N.1 1 UNK -0.1959 4 C2 -0.0170 1.3780 0.0100 C.ar 1 UNK -0.0617 5 C3 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0615 6 C4 1.2080 -0.6790 -0.0120 C.ar 1 UNK -0.0573 7 C5 2.3960 0.0290 -0.0200 C.ar 1 UNK -0.0305 8 C6 2.3770 1.4110 -0.0130 C.ar 1 UNK -0.0573 9 C7 1.1710 2.0860 0.0020 C.ar 1 UNK -0.0615 10 C8 4.7870 -2.9620 -0.0600 C.3 1 UNK -0.0638 11 C9 3.4520 -2.2150 -0.0420 C.3 1 UNK -0.0361 12 H 4.2780 -0.4453 0.8309 H 1 UNK 0.0503 13 H1 -0.9177 1.8816 0.0219 H 1 UNK 0.0618 14 H2 -0.8846 -0.5321 0.0065 H 1 UNK 0.0618 15 H3 1.2220 -1.7109 -0.0165 H 1 UNK 0.0621 16 H4 3.2636 1.9391 -0.0190 H 1 UNK 0.0621 17 H5 1.1570 3.1179 0.0072 H 1 UNK 0.0618 18 H6 4.6056 -4.0165 -0.0628 H 1 UNK 0.0230 19 H7 5.3541 -2.6999 0.8087 H 1 UNK 0.0230 20 H8 5.3350 -2.6920 -0.9385 H 1 UNK 0.0230 21 H9 2.9041 -2.4851 0.8365 H 1 UNK 0.0278 22 H10 2.8851 -2.4771 -0.9108 H 1 UNK 0.0278 @BOND 1 3 2 3 2 2 1 1 3 10 11 1 4 11 1 1 5 1 7 1 6 7 8 ar 7 7 6 ar 8 8 9 ar 9 6 5 ar 10 5 4 ar 11 9 4 ar 12 1 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 10 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF07089 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.5210 -0.3330 1.2050 C.3 1 UNK -0.0426 2 C1 3.7110 -0.7070 -0.0380 C.3 1 UNK 0.0791 3 C2 4.4650 -0.3350 -1.2460 C.1 1 UNK 0.0736 4 N 5.0480 -0.0480 -2.1780 N.1 1 UNK -0.1956 5 C3 -0.0170 1.3780 0.0100 C.ar 1 UNK -0.0617 6 C4 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0615 7 C5 1.2080 -0.6790 -0.0120 C.ar 1 UNK -0.0571 8 C6 2.3960 0.0290 -0.0200 C.ar 1 UNK -0.0278 9 C7 2.3770 1.4110 -0.0130 C.ar 1 UNK -0.0571 10 C8 1.1710 2.0860 0.0020 C.ar 1 UNK -0.0615 11 C9 4.7870 -2.9620 -0.0600 C.3 1 UNK -0.0635 12 C10 3.4520 -2.2150 -0.0420 C.3 1 UNK -0.0335 13 H 5.4548 -0.8553 1.1927 H 1 UNK 0.0248 14 H1 3.9725 -0.6037 2.0829 H 1 UNK 0.0248 15 H2 4.7022 0.7215 1.2087 H 1 UNK 0.0248 16 H3 -0.9177 1.8816 0.0219 H 1 UNK 0.0618 17 H4 -0.8846 -0.5321 0.0065 H 1 UNK 0.0618 18 H5 1.2220 -1.7109 -0.0165 H 1 UNK 0.0621 19 H6 3.2636 1.9391 -0.0190 H 1 UNK 0.0621 20 H7 1.1570 3.1179 0.0072 H 1 UNK 0.0618 21 H8 4.6056 -4.0165 -0.0628 H 1 UNK 0.0230 22 H9 5.3541 -2.6999 0.8087 H 1 UNK 0.0230 23 H10 5.3350 -2.6920 -0.9385 H 1 UNK 0.0230 24 H11 2.9041 -2.4851 0.8365 H 1 UNK 0.0281 25 H12 2.8851 -2.4771 -0.9108 H 1 UNK 0.0281 @BOND 1 4 3 3 2 3 2 1 3 11 12 1 4 12 2 1 5 2 8 1 6 2 1 1 7 8 9 ar 8 8 7 ar 9 9 10 ar 10 7 6 ar 11 6 5 ar 12 10 5 ar 13 1 13 1 14 1 14 1 15 1 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 24 12 24 1 25 12 25 1 @MOLECULE FDBF07090 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2730 1.6070 0.8150 C.3 1 UNK -0.0056 2 C1 -0.0320 0.2120 0.3000 C.ar 1 UNK 0.1139 3 O 1.1590 -0.3890 0.1940 O.2 1 UNK -0.4673 4 C2 1.0270 -1.6300 -0.2980 C.ar 1 UNK 0.0928 5 C3 -0.2710 -1.8720 -0.5380 C.ar 1 UNK -0.0115 6 C4 -0.9900 -0.6510 -0.1440 C.ar 1 UNK 0.0770 7 C5 -2.4430 -0.4110 -0.2130 C.2 1 UNK 0.2448 8 N -2.9370 0.7380 0.1800 N.am 1 UNK -0.3253 9 O1 -3.2660 -1.3770 -0.6810 O.2 1 UNK -0.2703 10 H 0.6601 2.0507 1.0932 H 1 UNK 0.0308 11 H1 -0.9169 1.5658 1.6686 H 1 UNK 0.0308 12 H2 -0.7334 2.1954 0.0490 H 1 UNK 0.0308 13 H3 1.8002 -2.2928 -0.4652 H 1 UNK 0.1029 14 H4 -0.6810 -2.7382 -0.9209 H 1 UNK 0.0657 15 H5 -2.3376 1.4409 0.5206 H 1 UNK 0.1453 16 H6 -3.9073 0.8980 0.1346 H 1 UNK 0.1453 @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 7 8 am 9 7 9 2 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 @MOLECULE FDBF07091 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0320 1.4910 0.0210 C.3 1 UNK -0.0512 2 C1 -0.0310 -0.0060 -0.2870 C.3 1 UNK 0.0440 3 C2 0.7870 -0.7760 0.7510 C.3 1 UNK -0.0393 4 C3 0.7240 -2.2730 0.4420 C.3 1 UNK -0.0521 5 C4 1.2980 -2.5310 -0.9520 C.3 1 UNK -0.0530 6 C5 0.4800 -1.7610 -1.9910 C.3 1 UNK -0.0521 7 C6 0.5430 -0.2640 -1.6820 C.3 1 UNK -0.0393 8 C7 -1.4650 -0.4680 -0.2410 C.2 1 UNK 0.2164 9 N -2.4110 0.3780 0.0320 N.am 1 UNK -0.3289 10 O -1.7650 -1.7610 -0.4830 O.2 1 UNK -0.2754 11 H 1.0499 1.8193 -0.0116 H 1 UNK 0.0240 12 H1 -0.3700 1.6718 0.9960 H 1 UNK 0.0240 13 H2 -0.5398 2.0291 -0.7060 H 1 UNK 0.0240 14 H3 0.3856 -0.5960 1.7264 H 1 UNK 0.0275 15 H4 1.8048 -0.4476 0.7179 H 1 UNK 0.0275 16 H5 -0.2938 -2.6013 0.4749 H 1 UNK 0.0266 17 H6 1.2963 -2.8113 1.1684 H 1 UNK 0.0266 18 H7 1.2537 -3.5781 -1.1678 H 1 UNK 0.0265 19 H8 2.3159 -2.2028 -0.9849 H 1 UNK 0.0265 20 H9 -0.5378 -2.0894 -1.9584 H 1 UNK 0.0266 21 H10 0.8818 -1.9412 -2.9662 H 1 UNK 0.0266 22 H11 1.5608 0.0644 -1.7151 H 1 UNK 0.0275 23 H12 -0.0295 0.2743 -2.4082 H 1 UNK 0.0275 24 H13 -2.1918 1.3214 0.2085 H 1 UNK 0.1449 25 H14 -3.3476 0.0762 0.0625 H 1 UNK 0.1449 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 2 8 1 5 3 4 1 6 4 5 1 7 5 6 1 8 6 7 1 9 8 9 am 10 8 10 2 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 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 @MOLECULE FDBF07092 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.7260 -0.0100 -0.0570 C.ar 1 UNK -0.0417 2 C1 -4.5900 0.1970 1.0190 C.ar 1 UNK 0.0628 3 C2 -5.9130 -0.1890 0.9230 C.ar 1 UNK 0.1005 4 C3 -6.3790 -0.7930 -0.2370 C.ar 1 UNK 0.1365 5 C4 -5.5200 -1.0050 -1.3060 C.ar 1 UNK -0.0186 6 C5 -4.1990 -0.6170 -1.2200 C.ar 1 UNK -0.0568 7 Cl -6.9930 0.0740 2.2570 Cl 1 UNK -0.0782 8 Cl1 -4.0080 0.9510 2.4700 Cl 1 UNK -0.0819 9 O -7.6800 -1.1770 -0.3270 O.3 1 UNK -0.5053 10 H -2.7393 0.2854 0.0077 H 1 UNK 0.0633 11 H1 -5.8700 -1.4537 -2.1669 H 1 UNK 0.0654 12 H2 -3.5613 -0.7758 -2.0157 H 1 UNK 0.0619 13 H3 -8.2614 -1.0346 0.3938 H 1 UNK 0.2922 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 3 7 1 7 4 5 ar 8 4 9 1 9 5 6 ar 10 1 10 1 11 5 11 1 12 6 12 1 13 9 13 1 @MOLECULE FDBF07093 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0560 -2.1400 0.0010 C.3 1 UNK 0.0816 2 C1 -0.0180 1.5030 0.0100 C.3 1 UNK 0.0332 3 C2 0.0020 -0.0040 0.0020 C.2 1 UNK 0.3037 4 O 1.0560 -0.5940 -0.0110 O.2 1 UNK -0.2512 5 O1 -1.1510 -0.6910 0.0090 O.3 1 UNK -0.4681 6 H -2.0393 -2.5619 0.0078 H 1 UNK 0.0661 7 H1 -0.5215 -2.4672 0.8683 H 1 UNK 0.0661 8 H2 -0.5372 -2.4586 -0.8789 H 1 UNK 0.0661 9 H3 0.9859 1.8731 0.0027 H 1 UNK 0.0342 10 H4 -0.5191 1.8484 0.8901 H 1 UNK 0.0342 11 H5 -0.5351 1.8574 -0.8571 H 1 UNK 0.0342 @BOND 1 4 3 2 2 1 5 1 3 3 5 1 4 3 2 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 @MOLECULE FDBF07094 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.0560 -2.1400 0.0010 C.3 1 UNK -0.0408 2 C1 -2.4610 -2.7440 0.0110 C.3 1 UNK 0.0965 3 N -3.1520 -2.3930 -1.2330 N.pl3 1 UNK 0.0221 4 O -2.6900 -2.7410 -2.3050 O.2 1 UNK -0.1317 5 O1 -4.1890 -1.7550 -1.1940 O.2 1 UNK -0.1317 6 H -0.5512 -2.3960 0.9090 H 1 UNK 0.0249 7 H1 -1.1260 -1.0754 -0.0802 H 1 UNK 0.0249 8 H2 -0.5078 -2.5260 -0.8329 H 1 UNK 0.0249 9 H3 -2.3911 -3.8086 0.0921 H 1 UNK 0.0555 10 H4 -3.0094 -2.3583 0.8449 H 1 UNK 0.0555 @BOND 1 4 3 2 2 3 5 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 @MOLECULE FDBF07095 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3610 -4.2660 0.1270 C.3 1 UNK 0.1175 2 O -1.5190 -4.7790 -0.9380 O.3 1 UNK -0.4601 3 C1 -0.8260 -5.8990 -0.6810 C.2 1 UNK 0.3043 4 O1 -0.9200 -6.4340 0.3980 O.2 1 UNK -0.2512 5 C2 0.0700 -6.4910 -1.7390 C.3 1 UNK 0.0332 6 C3 -3.7370 -4.8700 0.0140 C.ar 1 UNK -0.0103 7 C4 -4.4610 -5.1600 1.1560 C.ar 1 UNK -0.0554 8 C5 -5.7250 -5.7100 1.0520 C.ar 1 UNK -0.0614 9 C6 -6.2620 -5.9780 -0.1940 C.ar 1 UNK -0.0617 10 C7 -5.5360 -5.6920 -1.3350 C.ar 1 UNK -0.0614 11 C8 -4.2740 -5.1380 -1.2310 C.ar 1 UNK -0.0554 12 H -2.4309 -3.2014 0.0451 H 1 UNK 0.0749 13 H1 -1.9350 -4.5235 1.0742 H 1 UNK 0.0749 14 H2 0.0272 -5.8872 -2.6213 H 1 UNK 0.0342 15 H3 -0.2576 -7.4832 -1.9695 H 1 UNK 0.0342 16 H4 1.0764 -6.5228 -1.3771 H 1 UNK 0.0342 17 H5 -4.0577 -4.9658 2.0859 H 1 UNK 0.0621 18 H6 -6.2679 -5.9206 1.9040 H 1 UNK 0.0618 19 H7 -7.2044 -6.3914 -0.2719 H 1 UNK 0.0618 20 H8 -5.9364 -5.8922 -2.2648 H 1 UNK 0.0618 21 H9 -3.7326 -4.9244 -2.0832 H 1 UNK 0.0621 @BOND 1 5 3 1 2 10 11 ar 3 10 9 ar 4 11 6 ar 5 2 3 1 6 2 1 1 7 3 4 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 5 14 1 15 5 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 @MOLECULE FDBF07096 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4610 -2.7440 0.0110 C.3 1 UNK 0.0882 2 N -3.1520 -2.3930 -1.2330 N.pl3 1 UNK 0.0193 3 O -2.6900 -2.7410 -2.3050 O.2 1 UNK -0.1320 4 O1 -4.1890 -1.7550 -1.1940 O.2 1 UNK -0.1320 5 H -1.5758 -3.3000 -0.2174 H 1 UNK 0.0522 6 H1 -3.1074 -3.3380 0.6227 H 1 UNK 0.0522 7 H2 -2.1953 -1.8502 0.5358 H 1 UNK 0.0522 @BOND 1 1 2 1 2 2 3 2 3 2 4 2 4 1 5 1 5 1 6 1 6 1 7 1 @MOLECULE FDBF07097 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4190 -2.7490 2.3240 C.ar 1 UNK 0.0555 2 C1 1.4400 -4.1530 2.3210 C.ar 1 UNK 0.1270 3 C2 2.0680 -4.8320 3.3550 C.ar 1 UNK -0.0195 4 C3 2.6580 -4.1300 4.3860 C.ar 1 UNK -0.0583 5 C4 2.6350 -2.7440 4.3970 C.ar 1 UNK -0.0609 6 C5 2.0220 -2.0510 3.3770 C.ar 1 UNK -0.0480 7 O 0.8600 -4.8410 1.3070 O.3 1 UNK -0.5061 8 C6 0.7620 -2.0180 1.2330 C.2 1 UNK 0.1537 9 O1 0.2370 -2.6260 0.3250 O.2 1 UNK -0.2956 10 H 2.0939 -5.8637 3.3531 H 1 UNK 0.0654 11 H1 3.1199 -4.6406 5.1547 H 1 UNK 0.0619 12 H2 3.0793 -2.2291 5.1732 H 1 UNK 0.0618 13 H3 2.0072 -1.0192 3.3889 H 1 UNK 0.0626 14 H4 0.4365 -4.3798 0.6099 H 1 UNK 0.2922 15 H5 0.7472 -0.9861 1.2392 H 1 UNK 0.1083 @BOND 1 9 8 2 2 8 1 1 3 7 2 1 4 2 1 ar 5 2 3 ar 6 1 6 ar 7 3 4 ar 8 6 5 ar 9 4 5 ar 10 3 10 1 11 4 11 1 12 5 12 1 13 6 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF07098 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7620 -2.0180 1.2330 C.2 1 UNK 0.1203 2 O 0.2370 -2.6260 0.3250 O.2 1 UNK -0.3010 3 C1 0.7420 -0.5110 1.2420 C.3 1 UNK 0.0025 4 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0649 5 C3 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0495 6 H 1.2227 -2.5324 1.9999 H 1 UNK 0.1026 7 H1 0.2411 -0.1661 2.1223 H 1 UNK 0.0339 8 H2 1.7458 -0.1406 1.2350 H 1 UNK 0.0339 9 H3 -0.5364 1.8801 -0.8570 H 1 UNK 0.0230 10 H4 0.9848 1.8965 0.0025 H 1 UNK 0.0230 11 H5 -0.5200 1.8712 0.8902 H 1 UNK 0.0230 12 H6 0.5030 -0.3491 -0.8782 H 1 UNK 0.0267 13 H7 -1.0018 -0.3743 0.0097 H 1 UNK 0.0267 @BOND 1 5 4 1 2 5 3 1 3 2 1 2 4 1 3 1 5 1 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 FDBF07099 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4190 -2.7490 2.3240 C.ar 1 UNK 0.0585 2 C1 1.4400 -4.1530 2.3210 C.ar 1 UNK 0.1273 3 C2 2.0680 -4.8320 3.3550 C.ar 1 UNK -0.0195 4 C3 2.6580 -4.1300 4.3860 C.ar 1 UNK -0.0583 5 C4 2.6350 -2.7440 4.3970 C.ar 1 UNK -0.0609 6 C5 2.0220 -2.0510 3.3770 C.ar 1 UNK -0.0478 7 O 0.8600 -4.8410 1.3070 O.3 1 UNK -0.5061 8 C6 0.7620 -2.0180 1.2330 C.2 1 UNK 0.1636 9 O1 0.2370 -2.6260 0.3250 O.2 1 UNK -0.2922 10 C7 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0013 11 H 2.0939 -5.8637 3.3531 H 1 UNK 0.0654 12 H1 3.1199 -4.6406 5.1547 H 1 UNK 0.0619 13 H2 3.0793 -2.2291 5.1732 H 1 UNK 0.0618 14 H3 2.0072 -1.0192 3.3889 H 1 UNK 0.0626 15 H4 0.4365 -4.3798 0.6099 H 1 UNK 0.2922 16 H5 0.2241 -0.1560 0.3756 H 1 UNK 0.0309 17 H6 1.7459 -0.1409 1.2340 H 1 UNK 0.0309 18 H7 0.2418 -0.1662 2.1228 H 1 UNK 0.0309 @BOND 1 9 8 2 2 8 10 1 3 8 1 1 4 7 2 1 5 2 1 ar 6 2 3 ar 7 1 6 ar 8 3 4 ar 9 6 5 ar 10 4 5 ar 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 FDBF07100 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0301 0.0021 -1.5373 C.3 1 UNK -0.0598 2 C1 2.5255 0.0563 -0.0853 C.3 1 UNK -0.0124 3 C2 0.9911 0.1697 -0.1131 C.3 1 UNK -0.0598 4 C3 3.0724 -1.1197 0.8146 C.3 1 UNK 0.1205 5 C4 2.5384 -0.9778 2.2629 C.3 1 UNK -0.0301 6 C5 2.5910 -2.3913 0.3282 C.1 1 UNK 0.0883 7 N 2.2074 -3.4048 -0.0594 N.1 1 UNK -0.1943 8 N1 4.5514 -1.1204 0.8334 N.am 1 UNK -0.3000 9 C6 5.3156 -0.1006 1.3397 C.2 1 UNK 0.2011 10 O 4.9047 0.9365 1.8322 O.2 1 UNK -0.2795 11 H 2.6414 0.8549 -2.1071 H 1 UNK 0.0233 12 H1 2.7015 -0.9082 -2.0488 H 1 UNK 0.0233 13 H2 4.1216 0.0532 -1.5865 H 1 UNK 0.0233 14 H3 2.8897 1.0041 0.3319 H 1 UNK 0.0326 15 H4 0.5255 -0.7212 -0.5463 H 1 UNK 0.0233 16 H5 0.6831 1.0293 -0.7197 H 1 UNK 0.0233 17 H6 0.5766 0.3282 0.8861 H 1 UNK 0.0233 18 H7 1.4514 -1.1141 2.3147 H 1 UNK 0.0260 19 H8 2.7637 0.0024 2.6938 H 1 UNK 0.0260 20 H9 2.9786 -1.7370 2.9217 H 1 UNK 0.0260 21 H10 5.0331 -1.9165 0.4303 H 1 UNK 0.1499 22 H11 6.3952 -0.3212 1.2494 H 1 UNK 0.1252 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 3 7 4 8 1 8 8 9 am 9 9 10 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 5 18 1 18 5 19 1 19 5 20 1 20 8 21 1 21 9 22 1 @MOLECULE FDBF07101 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4980 -4.0110 -0.4440 C.3 1 UNK 0.0212 2 C1 -1.9240 -4.7650 0.7570 C.3 1 UNK -0.0570 3 C2 -1.9510 -0.3190 0.1940 C.3 1 UNK 0.1073 4 C3 -2.3800 -0.2270 1.6600 C.3 1 UNK -0.0333 5 C4 -3.0020 0.2550 -0.6620 C.1 1 UNK 0.0846 6 N -3.8120 0.6990 -1.3230 N.1 1 UNK -0.1946 7 N1 -1.7410 -1.7240 -0.1660 N.am 1 UNK -0.3001 8 C5 -2.7140 -2.5660 -0.0730 C.2 1 UNK 0.2137 9 O -3.9250 -2.1530 0.3560 O.2 1 UNK -0.2758 10 H -1.8124 -4.0703 -1.2633 H 1 UNK 0.0356 11 H1 -3.4316 -4.4499 -0.7280 H 1 UNK 0.0356 12 H2 -0.9904 -4.3259 1.0408 H 1 UNK 0.0234 13 H3 -1.7704 -5.7907 0.4940 H 1 UNK 0.0234 14 H4 -2.6097 -4.7057 1.5763 H 1 UNK 0.0234 15 H5 -1.0404 0.2252 0.0540 H 1 UNK 0.0654 16 H6 -3.2906 -0.7712 1.8000 H 1 UNK 0.0258 17 H7 -2.5335 0.7987 1.9230 H 1 UNK 0.0258 18 H8 -1.6159 -0.6442 2.2821 H 1 UNK 0.0258 19 H9 -0.8575 -2.0253 -0.4788 H 1 UNK 0.1499 @BOND 1 6 5 3 2 5 3 1 3 1 8 1 4 1 2 1 5 7 8 am 6 7 3 1 7 8 9 2 8 3 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 4 16 1 16 4 17 1 17 4 18 1 18 7 19 1 @MOLECULE FDBF07102 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8777 -0.0384 0.1237 C.3 1 UNK 0.1071 2 C1 -0.0593 0.5060 1.2006 C.3 1 UNK -0.0333 3 C2 0.2309 -1.1544 -0.5967 C.1 1 UNK 0.0846 4 N -0.2620 -2.0523 -1.1459 N.1 1 UNK -0.1946 5 N1 2.1433 -0.4695 0.7086 N.am 1 UNK -0.3027 6 C3 3.1534 0.4182 0.9586 C.2 1 UNK 0.2009 7 O 3.1102 1.6156 0.7214 O.2 1 UNK -0.2795 8 H 1.0910 0.7670 -0.5891 H 1 UNK 0.0654 9 H1 -0.2970 -0.2595 1.9487 H 1 UNK 0.0258 10 H2 -1.0039 0.8473 0.7619 H 1 UNK 0.0258 11 H3 0.3929 1.3530 1.7276 H 1 UNK 0.0258 12 H4 2.2575 -1.4367 0.9880 H 1 UNK 0.1497 13 H5 4.0353 -0.0699 1.4063 H 1 UNK 0.1251 @BOND 1 3 4 3 2 1 5 1 3 5 6 am 4 6 7 2 5 1 3 1 6 1 2 1 7 1 8 1 8 2 9 1 9 2 10 1 10 2 11 1 11 5 12 1 12 6 13 1 @MOLECULE FDBF07103 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6590 2.1670 -0.0210 C.2 1 UNK 0.0057 2 C1 4.6640 2.1980 -1.0980 C.3 1 UNK 0.1467 3 C2 5.6600 3.0260 -0.6640 C.2 1 UNK 0.1669 4 N 5.3370 3.4780 0.5720 N.2 1 UNK -0.2196 5 C3 4.1370 2.9680 0.9660 C.2 1 UNK 0.1670 6 C4 4.6040 1.5060 -2.3500 C.1 1 UNK 0.0803 7 N1 4.5570 0.9570 -3.3440 N.1 1 UNK -0.1954 8 H 2.7705 1.6421 -0.0174 H 1 UNK 0.0649 9 H1 4.6368 1.6584 -2.0216 H 1 UNK 0.0603 10 H2 6.5150 3.2669 -1.1893 H 1 UNK 0.1341 11 H3 5.8914 4.0888 1.1094 H 1 UNK 0.4519 12 H4 3.6686 3.1587 1.8656 H 1 UNK 0.1372 @BOND 1 1 2 1 2 1 5 2 3 2 3 1 4 2 6 1 5 3 4 2 6 4 5 1 7 6 7 3 8 1 8 1 9 2 9 1 10 3 10 1 11 4 11 1 12 5 12 1 @MOLECULE FDBF07104 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0431 2 N -0.0100 -0.1390 2.4470 N.4 1 UNK 0.2331 3 C1 0.7780 -0.3960 3.6590 C.3 1 UNK -0.0322 4 C2 0.0250 0.1360 4.8810 C.3 1 UNK -0.0123 5 C3 -1.3360 -0.5590 4.9780 C.3 1 UNK -0.0434 6 C4 -2.1180 -0.3160 3.6830 C.3 1 UNK -0.0123 7 C5 -1.3030 -0.8350 2.4970 C.3 1 UNK -0.0322 8 H 0.1466 -0.3142 0.3750 H 1 UNK 0.0777 9 H1 0.9836 -1.5527 1.2798 H 1 UNK 0.0777 10 H2 1.6438 0.0628 1.1931 H 1 UNK 0.0777 11 H3 -0.1974 0.8627 2.4039 H 1 UNK 0.2030 12 H4 1.7240 0.0977 3.5805 H 1 UNK 0.0814 13 H5 0.9326 -1.4493 3.7666 H 1 UNK 0.0814 14 H6 -0.1189 1.1915 4.7807 H 1 UNK 0.0317 15 H7 0.5926 -0.0617 5.7662 H 1 UNK 0.0317 16 H8 -1.1922 -1.6101 5.1176 H 1 UNK 0.0269 17 H9 -1.8833 -0.1643 5.8084 H 1 UNK 0.0269 18 H10 -3.0536 -0.8332 3.7277 H 1 UNK 0.0317 19 H11 -2.2982 0.7319 3.5637 H 1 UNK 0.0317 20 H12 -1.1378 -1.8860 2.6108 H 1 UNK 0.0814 21 H13 -1.8401 -0.6538 1.5895 H 1 UNK 0.0814 @BOND 1 1 2 1 2 2 7 1 3 2 3 1 4 7 6 1 5 3 4 1 6 6 5 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 FDBF07105 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0322 2 N -0.0100 -0.1390 2.4470 N.4 1 UNK 0.2352 3 C1 0.7780 -0.3960 3.6590 C.3 1 UNK -0.0319 4 C2 0.0250 0.1360 4.8810 C.3 1 UNK -0.0123 5 C3 -1.3360 -0.5590 4.9780 C.3 1 UNK -0.0434 6 C4 -2.1180 -0.3160 3.6830 C.3 1 UNK -0.0123 7 C5 -1.3030 -0.8350 2.4970 C.3 1 UNK -0.0319 8 C6 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0605 9 C7 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0153 10 H 1.7168 -0.0715 1.2801 H 1 UNK 0.0814 11 H1 0.8325 -1.5760 1.1927 H 1 UNK 0.0814 12 H2 -0.1974 0.8627 2.4039 H 1 UNK 0.2033 13 H3 1.7240 0.0977 3.5805 H 1 UNK 0.0814 14 H4 0.9326 -1.4493 3.7666 H 1 UNK 0.0814 15 H5 -0.1189 1.1915 4.7807 H 1 UNK 0.0317 16 H6 0.5926 -0.0617 5.7662 H 1 UNK 0.0317 17 H7 -1.1922 -1.6101 5.1176 H 1 UNK 0.0269 18 H8 -1.8833 -0.1643 5.8084 H 1 UNK 0.0269 19 H9 -3.0536 -0.8332 3.7277 H 1 UNK 0.0317 20 H10 -2.2982 0.7319 3.5637 H 1 UNK 0.0317 21 H11 -1.1378 -1.8860 2.6108 H 1 UNK 0.0814 22 H12 -1.8401 -0.6538 1.5895 H 1 UNK 0.0814 23 H13 -0.5364 1.8801 -0.8570 H 1 UNK 0.0232 24 H14 0.9848 1.8965 0.0025 H 1 UNK 0.0232 25 H15 -0.5200 1.8712 0.8902 H 1 UNK 0.0232 26 H16 0.5030 -0.3491 -0.8782 H 1 UNK 0.0314 27 H17 -1.0018 -0.3743 0.0097 H 1 UNK 0.0314 @BOND 1 9 8 1 2 9 1 1 3 1 2 1 4 2 7 1 5 2 3 1 6 7 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 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 8 25 1 26 9 26 1 27 9 27 1 @MOLECULE FDBF07106 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0295 2 N -0.0100 -0.1390 2.4470 N.4 1 UNK 0.2354 3 C1 0.7780 -0.3960 3.6590 C.3 1 UNK -0.0319 4 C2 0.0250 0.1360 4.8810 C.3 1 UNK -0.0123 5 C3 -1.3360 -0.5590 4.9780 C.3 1 UNK -0.0434 6 C4 -2.1180 -0.3160 3.6830 C.3 1 UNK -0.0123 7 C5 -1.3030 -0.8350 2.4970 C.3 1 UNK -0.0319 8 C6 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0578 9 C7 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0064 10 C8 0.7180 -0.4970 -1.2570 C.3 1 UNK -0.0578 11 H 1.7168 -0.0715 1.2801 H 1 UNK 0.0817 12 H1 0.8325 -1.5760 1.1927 H 1 UNK 0.0817 13 H2 -0.1974 0.8627 2.4039 H 1 UNK 0.2033 14 H3 1.7240 0.0977 3.5805 H 1 UNK 0.0814 15 H4 0.9326 -1.4493 3.7666 H 1 UNK 0.0814 16 H5 -0.1189 1.1915 4.7807 H 1 UNK 0.0317 17 H6 0.5926 -0.0617 5.7662 H 1 UNK 0.0317 18 H7 -1.1922 -1.6101 5.1176 H 1 UNK 0.0269 19 H8 -1.8833 -0.1643 5.8084 H 1 UNK 0.0269 20 H9 -3.0536 -0.8332 3.7277 H 1 UNK 0.0317 21 H10 -2.2982 0.7319 3.5637 H 1 UNK 0.0317 22 H11 -1.1378 -1.8860 2.6108 H 1 UNK 0.0814 23 H12 -1.8401 -0.6538 1.5895 H 1 UNK 0.0814 24 H13 -0.5364 1.8801 -0.8570 H 1 UNK 0.0234 25 H14 0.9848 1.8965 0.0025 H 1 UNK 0.0234 26 H15 -0.5200 1.8712 0.8902 H 1 UNK 0.0234 27 H16 -1.0017 -0.3747 0.0100 H 1 UNK 0.0347 28 H17 1.7217 -0.1262 -1.2648 H 1 UNK 0.0234 29 H18 0.2001 -0.1427 -2.1237 H 1 UNK 0.0234 30 H19 0.7330 -1.5669 -1.2630 H 1 UNK 0.0234 @BOND 1 10 9 1 2 9 8 1 3 9 1 1 4 1 2 1 5 2 7 1 6 2 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 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 8 26 1 27 9 27 1 28 10 28 1 29 10 29 1 30 10 30 1 @MOLECULE FDBF07107 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.0100 -0.1390 2.4470 N.4 1 UNK 0.2270 2 C 0.7780 -0.3960 3.6590 C.3 1 UNK -0.0337 3 C1 0.0250 0.1360 4.8810 C.3 1 UNK -0.0124 4 C2 -1.3360 -0.5590 4.9780 C.3 1 UNK -0.0434 5 C3 -2.1180 -0.3160 3.6830 C.3 1 UNK -0.0124 6 C4 -1.3030 -0.8350 2.4970 C.3 1 UNK -0.0337 7 H 0.5128 -0.4661 1.6345 H 1 UNK 0.2013 8 H1 -0.1850 0.8638 2.3819 H 1 UNK 0.2013 9 H2 1.7240 0.0977 3.5805 H 1 UNK 0.0814 10 H3 0.9326 -1.4493 3.7666 H 1 UNK 0.0814 11 H4 -0.1189 1.1915 4.7807 H 1 UNK 0.0317 12 H5 0.5926 -0.0617 5.7662 H 1 UNK 0.0317 13 H6 -1.8832 -0.1607 5.8068 H 1 UNK 0.0269 14 H7 -1.1941 -1.6099 5.1210 H 1 UNK 0.0269 15 H8 -2.2954 0.7324 3.5637 H 1 UNK 0.0317 16 H9 -3.0550 -0.8307 3.7274 H 1 UNK 0.0317 17 H10 -1.1378 -1.8860 2.6108 H 1 UNK 0.0814 18 H11 -1.8401 -0.6538 1.5895 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 FDBF07108 34 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5550 -0.6540 -1.3040 C.3 1 UNK -0.0578 2 C1 0.1570 1.5120 -0.1240 C.3 1 UNK -0.0578 3 C2 0.0300 -0.0090 -0.0200 C.3 1 UNK -0.0064 4 N 0.6760 -1.9620 1.3100 N.4 1 UNK 0.2391 5 C3 1.3800 -2.4650 2.4990 C.3 1 UNK -0.0052 6 C4 1.2250 -3.9870 2.5700 C.3 1 UNK 0.0961 7 O -0.1660 -4.3190 2.5840 O.3 1 UNK -0.3634 8 C5 -0.8830 -3.8440 1.4410 C.3 1 UNK 0.0961 9 C6 -0.7490 -2.3210 1.3580 C.3 1 UNK -0.0052 10 C7 -2.3600 -4.2210 1.5700 C.3 1 UNK -0.0337 11 C8 1.8870 -4.5090 3.8470 C.3 1 UNK -0.0337 12 C9 0.8480 -0.5090 1.1730 C.3 1 UNK -0.0293 13 H -0.0167 -0.3046 -2.1382 H 1 UNK 0.0234 14 H1 0.4659 -1.7178 -1.2310 H 1 UNK 0.0234 15 H2 1.5830 -0.3908 -1.4408 H 1 UNK 0.0234 16 H3 -0.4149 1.8615 -0.9581 H 1 UNK 0.0234 17 H4 1.1850 1.7755 -0.2609 H 1 UNK 0.0234 18 H5 -0.2102 1.9628 0.7742 H 1 UNK 0.0234 19 H6 -0.9981 -0.2722 0.1168 H 1 UNK 0.0347 20 H7 1.0865 -2.4045 0.4877 H 1 UNK 0.2035 21 H8 0.9605 -2.0212 3.3776 H 1 UNK 0.0840 22 H9 2.4177 -2.2120 2.4361 H 1 UNK 0.0840 23 H10 1.6931 -4.4356 1.7188 H 1 UNK 0.0647 24 H11 -0.4804 -4.2887 0.5550 H 1 UNK 0.0647 25 H12 -1.2371 -1.9666 0.4742 H 1 UNK 0.0840 26 H13 -1.2034 -1.8732 2.2170 H 1 UNK 0.0840 27 H14 -2.7653 -3.7775 2.4554 H 1 UNK 0.0256 28 H15 -2.4525 -5.2853 1.6297 H 1 UNK 0.0256 29 H16 -2.8952 -3.8639 0.7151 H 1 UNK 0.0256 30 H17 1.4201 -4.0614 4.6994 H 1 UNK 0.0256 31 H18 2.9272 -4.2585 3.8375 H 1 UNK 0.0256 32 H19 1.7766 -5.5721 3.8970 H 1 UNK 0.0256 33 H20 0.5106 -0.0242 2.0652 H 1 UNK 0.0817 34 H21 1.8824 -0.2855 1.0151 H 1 UNK 0.0817 @BOND 1 1 3 1 2 2 3 1 3 3 12 1 4 12 4 1 5 4 9 1 6 4 5 1 7 9 8 1 8 8 10 1 9 8 7 1 10 5 6 1 11 6 7 1 12 6 11 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 4 20 1 21 5 21 1 22 5 22 1 23 6 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 30 11 30 1 31 11 31 1 32 11 32 1 33 12 33 1 34 12 34 1 @MOLECULE FDBF07109 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1180 1.9220 1.5420 N.pl3 1 UNK -0.2823 2 C 2.2320 -1.7360 1.7970 C.3 1 UNK -0.0391 3 C1 1.0670 -1.5560 0.8580 C.ar 1 UNK -0.0416 4 C2 -0.0380 -0.7970 1.2500 C.ar 1 UNK 0.0004 5 C3 -1.1110 -0.6310 0.3700 C.ar 1 UNK -0.0526 6 C4 -1.0770 -1.2260 -0.8730 C.ar 1 UNK -0.0611 7 C5 0.0180 -1.9820 -1.2530 C.ar 1 UNK -0.0615 8 C6 1.0870 -2.1460 -0.3900 C.ar 1 UNK -0.0582 9 C7 -0.0670 -0.1640 2.5810 C.2 1 UNK 0.0629 10 N1 -0.0490 1.1300 2.6850 N.2 1 UNK -0.1942 11 C8 -0.1170 -1.0190 3.8210 C.3 1 UNK -0.0203 12 H 0.1317 2.9033 1.6207 H 1 UNK 0.1642 13 H1 0.2217 1.4975 0.6598 H 1 UNK 0.1642 14 H2 2.9781 -2.3424 1.3275 H 1 UNK 0.0278 15 H3 1.8967 -2.2136 2.6939 H 1 UNK 0.0278 16 H4 2.6483 -0.7798 2.0363 H 1 UNK 0.0278 17 H5 -1.9268 -0.0644 0.6501 H 1 UNK 0.0624 18 H6 -1.8705 -1.1073 -1.5221 H 1 UNK 0.0618 19 H7 0.0374 -2.4256 -2.1846 H 1 UNK 0.0618 20 H8 1.9009 -2.7105 -0.6798 H 1 UNK 0.0620 21 H9 -0.1257 -2.0519 3.5419 H 1 UNK 0.0293 22 H10 -1.0036 -0.7919 4.3753 H 1 UNK 0.0293 23 H11 0.7427 -0.8203 4.4262 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 1 8 4 9 1 9 1 10 1 10 9 10 2 11 9 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 6 18 1 19 7 19 1 20 8 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF07110 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2390 3.2960 1.6640 C.ar 1 UNK 0.2130 2 N 0.3960 4.0310 0.5730 N.ar 1 UNK -0.2199 3 C1 0.5100 5.3460 0.6540 C.ar 1 UNK 0.0435 4 C2 0.4730 5.9530 1.9000 C.ar 1 UNK -0.0194 5 C3 0.3130 5.1540 3.0210 C.ar 1 UNK 0.0435 6 N1 0.2000 3.8450 2.8700 N.ar 1 UNK -0.2199 7 C4 0.2680 5.7690 4.3960 C.3 1 UNK -0.0222 8 C5 0.6830 6.1750 -0.5930 C.3 1 UNK -0.0222 9 N2 0.1180 1.9220 1.5420 N.pl3 1 UNK -0.3275 10 H 0.5626 6.9771 1.9907 H 1 UNK 0.0653 11 H1 0.3749 6.8306 4.3156 H 1 UNK 0.0293 12 H2 1.0659 5.3741 4.9896 H 1 UNK 0.0293 13 H3 -0.6687 5.5389 4.8591 H 1 UNK 0.0293 14 H4 0.6873 5.5340 -1.4497 H 1 UNK 0.0293 15 H5 1.6096 6.7077 -0.5415 H 1 UNK 0.0293 16 H6 -0.1250 6.8718 -0.6730 H 1 UNK 0.0293 17 H7 0.1454 1.5025 0.6517 H 1 UNK 0.1452 18 H8 0.0045 1.3646 2.3455 H 1 UNK 0.1452 @BOND 1 8 3 1 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 9 1 1 6 1 6 ar 7 4 5 ar 8 6 5 ar 9 5 7 1 10 4 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 17 9 17 1 18 9 18 1 @MOLECULE FDBF07111 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2320 -1.7360 1.7970 C.3 1 UNK -0.0391 2 C1 1.0670 -1.5560 0.8580 C.ar 1 UNK -0.0416 3 C2 -0.0380 -0.7970 1.2500 C.ar 1 UNK -0.0018 4 C3 -1.1110 -0.6310 0.3700 C.ar 1 UNK -0.0527 5 C4 -1.0770 -1.2260 -0.8730 C.ar 1 UNK -0.0611 6 C5 0.0180 -1.9820 -1.2530 C.ar 1 UNK -0.0615 7 C6 1.0870 -2.1460 -0.3900 C.ar 1 UNK -0.0582 8 C7 -0.0670 -0.1640 2.5810 C.2 1 UNK 0.0368 9 N -0.0490 1.1300 2.6850 N.2 1 UNK -0.3037 10 C8 -0.1170 -1.0190 3.8210 C.3 1 UNK -0.0224 11 H 2.0394 -1.2107 2.7091 H 1 UNK 0.0278 12 H1 3.1196 -1.3480 1.3426 H 1 UNK 0.0278 13 H2 2.3641 -2.7770 2.0060 H 1 UNK 0.0278 14 H3 -1.9268 -0.0644 0.6501 H 1 UNK 0.0624 15 H4 -1.8705 -1.1073 -1.5221 H 1 UNK 0.0618 16 H5 0.0374 -2.4256 -2.1846 H 1 UNK 0.0618 17 H6 1.9009 -2.7105 -0.6798 H 1 UNK 0.0620 18 H7 -0.0163 1.6885 1.8749 H 1 UNK 0.1863 19 H8 -0.1257 -2.0519 3.5419 H 1 UNK 0.0292 20 H9 -1.0036 -0.7919 4.3753 H 1 UNK 0.0292 21 H10 0.7427 -0.8203 4.4262 H 1 UNK 0.0292 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 2 10 8 10 1 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 9 18 1 19 10 19 1 20 10 20 1 21 10 21 1 @MOLECULE FDBF07112 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2390 3.2960 1.6640 C.ar 1 UNK 0.1165 2 N 0.3960 4.0310 0.5730 N.ar 1 UNK -0.2406 3 C1 0.5100 5.3460 0.6540 C.ar 1 UNK 0.0416 4 C2 0.4730 5.9530 1.9000 C.ar 1 UNK -0.0196 5 C3 0.3130 5.1540 3.0210 C.ar 1 UNK 0.0416 6 N1 0.2000 3.8450 2.8700 N.ar 1 UNK -0.2406 7 C4 0.2680 5.7690 4.3960 C.3 1 UNK -0.0222 8 C5 0.6830 6.1750 -0.5930 C.3 1 UNK -0.0222 9 H 0.1449 2.2723 1.5729 H 1 UNK 0.1047 10 H1 0.5626 6.9771 1.9907 H 1 UNK 0.0653 11 H2 0.3749 6.8306 4.3156 H 1 UNK 0.0293 12 H3 1.0659 5.3741 4.9896 H 1 UNK 0.0293 13 H4 -0.6687 5.5389 4.8591 H 1 UNK 0.0293 14 H5 0.6873 5.5340 -1.4497 H 1 UNK 0.0293 15 H6 1.6096 6.7077 -0.5415 H 1 UNK 0.0293 16 H7 -0.1250 6.8718 -0.6730 H 1 UNK 0.0293 @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 5 7 1 9 1 9 1 10 4 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 FDBF07113 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.2070 -2.2810 -0.3690 N.pl3 1 UNK -0.3420 2 C -0.4590 -0.9150 2.5960 C.ar 1 UNK -0.0386 3 C1 0.4450 -1.0560 1.5580 C.ar 1 UNK 0.0804 4 C2 0.3050 -2.1260 0.6790 C.ar 1 UNK 0.1346 5 N1 -0.6800 -2.9980 0.8310 N.ar 1 UNK -0.2392 6 C3 -1.5560 -2.8880 1.8110 C.ar 1 UNK 0.0298 7 C4 -1.4770 -1.8520 2.7200 C.ar 1 UNK -0.0421 8 Cl 1.7370 0.0860 1.3550 Cl 1 UNK -0.0800 9 H 1.1115 -3.0365 -0.9930 H 1 UNK 0.1437 10 H1 1.9407 -1.6352 -0.4866 H 1 UNK 0.1437 11 H2 -0.3788 -0.1315 3.2629 H 1 UNK 0.0634 12 H3 -2.3109 -3.5861 1.8994 H 1 UNK 0.0830 13 H4 -2.1669 -1.7745 3.4836 H 1 UNK 0.0633 @BOND 1 1 4 1 2 4 5 ar 3 4 3 ar 4 5 6 ar 5 8 3 1 6 3 2 ar 7 6 7 ar 8 2 7 ar 9 1 9 1 10 1 10 1 11 2 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF07114 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.4840 -1.7390 3.8350 C.3 1 UNK 0.4189 2 F -3.5690 -0.9660 3.4070 F 1 UNK -0.1658 3 F1 -2.9320 -3.0160 4.1900 F 1 UNK -0.1658 4 F2 -1.8860 -1.1300 4.9440 F 1 UNK -0.1658 5 N 1.2070 -2.2810 -0.3690 N.pl3 1 UNK -0.3420 6 C1 -0.4590 -0.9150 2.5960 C.ar 1 UNK -0.0270 7 C2 0.4450 -1.0560 1.5580 C.ar 1 UNK 0.0809 8 C3 0.3050 -2.1260 0.6790 C.ar 1 UNK 0.1346 9 N1 -0.6800 -2.9980 0.8310 N.ar 1 UNK -0.2387 10 C4 -1.5560 -2.8880 1.8110 C.ar 1 UNK 0.0414 11 C5 -1.4770 -1.8520 2.7200 C.ar 1 UNK 0.0744 12 Cl 1.7370 0.0860 1.3550 Cl 1 UNK -0.0800 13 H 1.1115 -3.0365 -0.9930 H 1 UNK 0.1437 14 H1 1.9407 -1.6352 -0.4866 H 1 UNK 0.1437 15 H2 -0.3788 -0.1315 3.2629 H 1 UNK 0.0639 16 H3 -2.3109 -3.5861 1.8994 H 1 UNK 0.0836 @BOND 1 5 8 1 2 8 9 ar 3 8 7 ar 4 9 10 ar 5 12 7 1 6 7 6 ar 7 10 11 ar 8 6 11 ar 9 11 1 1 10 2 1 1 11 1 3 1 12 1 4 1 13 5 13 1 14 5 14 1 15 6 15 1 16 10 16 1 @MOLECULE FDBF07115 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.4590 -0.9150 2.5960 C.ar 1 UNK -0.0405 2 C1 0.4450 -1.0560 1.5580 C.ar 1 UNK 0.0590 3 C2 0.3050 -2.1260 0.6790 C.ar 1 UNK 0.0459 4 N -0.6800 -2.9980 0.8310 N.ar 1 UNK -0.2618 5 C3 -1.5560 -2.8880 1.8110 C.ar 1 UNK 0.0276 6 C4 -1.4770 -1.8520 2.7200 C.ar 1 UNK -0.0422 7 Cl 1.7370 0.0860 1.3550 Cl 1 UNK -0.0820 8 H -0.3788 -0.1315 3.2629 H 1 UNK 0.0633 9 H1 0.9745 -2.2408 -0.0979 H 1 UNK 0.0844 10 H2 -2.3109 -3.5861 1.8994 H 1 UNK 0.0829 11 H3 -2.1669 -1.7745 3.4836 H 1 UNK 0.0633 @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 1 8 1 9 3 9 1 10 5 10 1 11 6 11 1 @MOLECULE FDBF07116 15 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3790 0.0100 C.ar 1 UNK -0.0581 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0159 3 C2 1.2090 -0.6870 -0.0130 C.ar 1 UNK 0.1727 4 C3 2.4060 0.0200 -0.0210 C.ar 1 UNK 0.1727 5 C4 2.3850 1.4170 -0.0130 C.ar 1 UNK -0.0159 6 C5 1.1660 2.0910 0.0020 C.ar 1 UNK -0.0581 7 O 3.4400 -0.8700 -0.0350 O.3 1 UNK -0.3955 8 C6 2.8630 -2.1230 -0.4480 C.3 1 UNK 0.5891 9 O1 1.4910 -2.0230 -0.0230 O.3 1 UNK -0.3955 10 F 3.5000 -3.1920 0.1910 F 1 UNK -0.1252 11 F1 2.9380 -2.2670 -1.8380 F 1 UNK -0.1252 12 H -0.9188 1.8806 0.0220 H 1 UNK 0.0619 13 H1 -0.8859 -0.5300 0.0072 H 1 UNK 0.0655 14 H2 3.2699 1.9479 -0.0182 H 1 UNK 0.0655 15 H3 1.1471 3.1228 0.0071 H 1 UNK 0.0619 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 4 7 1 8 5 6 ar 9 7 8 1 10 8 9 1 11 8 10 1 12 8 11 1 13 1 12 1 14 2 13 1 15 5 14 1 16 6 15 1 @MOLECULE FDBF07117 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9790 -3.9970 1.8770 O.3 1 UNK -0.5053 2 C 4.3360 -3.9660 1.9470 C.ar 1 UNK 0.1351 3 C1 4.9960 -4.6550 2.9550 C.ar 1 UNK 0.0823 4 C2 6.3770 -4.6260 3.0210 C.ar 1 UNK -0.0398 5 C3 7.0990 -3.9030 2.0900 C.ar 1 UNK -0.0602 6 C4 6.4430 -3.2110 1.0890 C.ar 1 UNK -0.0582 7 C5 5.0640 -3.2410 1.0150 C.ar 1 UNK -0.0187 8 Cl 4.0890 -5.5640 4.1240 Cl 1 UNK -0.0798 9 H 2.5342 -3.5316 1.1962 H 1 UNK 0.2922 10 H1 6.8688 -5.1444 3.7656 H 1 UNK 0.0633 11 H2 8.1294 -3.8798 2.1423 H 1 UNK 0.0618 12 H3 6.9845 -2.6711 0.3959 H 1 UNK 0.0619 13 H4 4.5757 -2.7244 0.2669 H 1 UNK 0.0654 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 1 2 1 5 2 3 ar 6 5 4 ar 7 3 4 ar 8 3 8 1 9 1 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF07118 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3680 -3.2650 0.8120 C.3 1 UNK 0.0789 2 O 2.9790 -3.9970 1.8770 O.3 1 UNK -0.4937 3 C1 4.3360 -3.9660 1.9470 C.ar 1 UNK 0.1383 4 C2 4.9960 -4.6550 2.9550 C.ar 1 UNK 0.0825 5 C3 6.3770 -4.6260 3.0210 C.ar 1 UNK -0.0398 6 C4 7.0990 -3.9030 2.0900 C.ar 1 UNK -0.0602 7 C5 6.4430 -3.2110 1.0890 C.ar 1 UNK -0.0582 8 C6 5.0640 -3.2410 1.0150 C.ar 1 UNK -0.0185 9 Cl 4.0890 -5.5640 4.1240 Cl 1 UNK -0.0798 10 H 1.3049 -3.3710 0.8704 H 1 UNK 0.0660 11 H1 2.7134 -3.6456 -0.1265 H 1 UNK 0.0660 12 H2 2.6284 -2.2305 0.8949 H 1 UNK 0.0660 13 H3 6.8688 -5.1444 3.7656 H 1 UNK 0.0633 14 H4 8.1294 -3.8798 2.1423 H 1 UNK 0.0618 15 H5 6.9845 -2.6711 0.3959 H 1 UNK 0.0619 16 H6 4.5757 -2.7244 0.2669 H 1 UNK 0.0654 @BOND 1 1 2 1 2 8 7 ar 3 8 3 ar 4 7 6 ar 5 2 3 1 6 3 4 ar 7 6 5 ar 8 4 5 ar 9 4 9 1 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 @MOLECULE FDBF07119 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5030 1.1020 0.1730 C.3 1 UNK -0.0493 2 C1 0.4570 0.0450 -0.3780 C.3 1 UNK 0.0113 3 N 1.0840 -0.6730 0.7350 N.am 1 UNK -0.3073 4 C2 2.2400 -0.2220 1.2620 C.2 1 UNK 0.2022 5 O 2.8110 0.7240 0.7550 O.2 1 UNK -0.2793 6 C3 0.4540 -1.8800 1.2750 C.3 1 UNK 0.0029 7 H -0.9608 1.6263 -0.6397 H 1 UNK 0.0245 8 H1 0.0398 1.7935 0.7829 H 1 UNK 0.0245 9 H2 -1.2592 0.6252 0.7610 H 1 UNK 0.0245 10 H3 1.2132 0.5218 -0.9660 H 1 UNK 0.0462 11 H4 -0.0858 -0.6465 -0.9879 H 1 UNK 0.0462 12 H5 2.6402 -0.6798 2.0958 H 1 UNK 0.1253 13 H6 -0.4477 -2.0833 0.7361 H 1 UNK 0.0428 14 H7 0.2253 -1.7306 2.3095 H 1 UNK 0.0428 15 H8 1.1243 -2.7079 1.1739 H 1 UNK 0.0428 @BOND 1 2 1 1 2 2 3 1 3 3 4 am 4 3 6 1 5 5 4 2 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 6 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF07120 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.0840 -0.6730 0.7350 N.am 1 UNK -0.3144 2 C 2.2400 -0.2220 1.2620 C.2 1 UNK 0.2438 3 O 2.8110 0.7240 0.7550 O.2 1 UNK -0.2702 4 C1 0.4540 -1.8800 1.2750 C.3 1 UNK 0.0004 5 C2 2.8110 -0.8770 2.4540 C.ar 1 UNK 0.0367 6 C3 4.0880 -1.4650 2.3960 C.ar 1 UNK -0.0496 7 C4 4.6170 -2.0740 3.5310 C.ar 1 UNK -0.0610 8 C5 3.8860 -2.1080 4.7000 C.ar 1 UNK -0.0617 9 C6 2.6260 -1.5340 4.7580 C.ar 1 UNK -0.0610 10 C7 2.0870 -0.9210 3.6460 C.ar 1 UNK -0.0496 11 H 0.6631 -0.1909 -0.0131 H 1 UNK 0.1487 12 H1 1.0489 -2.2646 2.0769 H 1 UNK 0.0426 13 H2 0.3759 -2.6172 0.5035 H 1 UNK 0.0426 14 H3 -0.5231 -1.6399 1.6391 H 1 UNK 0.0426 15 H4 4.6293 -1.4450 1.5176 H 1 UNK 0.0625 16 H5 5.5564 -2.5000 3.4974 H 1 UNK 0.0618 17 H6 4.2802 -2.5642 5.5376 H 1 UNK 0.0618 18 H7 2.0879 -1.5653 5.6381 H 1 UNK 0.0618 19 H8 1.1484 -0.4950 3.6957 H 1 UNK 0.0625 @BOND 1 1 2 am 2 1 4 1 3 3 2 2 4 2 5 1 5 6 5 ar 6 6 7 ar 7 5 10 ar 8 7 8 ar 9 10 9 ar 10 8 9 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 FDBF07121 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4620 -2.7730 5.9240 C.3 1 UNK 0.4174 2 F 3.5470 -2.6830 6.9780 F 1 UNK -0.1659 3 F1 4.7200 -4.1200 5.6450 F 1 UNK -0.1659 4 F2 5.6530 -2.1350 6.2850 F 1 UNK -0.1659 5 C1 2.8110 -0.8770 2.4540 C.ar 1 UNK -0.0617 6 C2 4.0880 -1.4650 2.3960 C.ar 1 UNK -0.0612 7 C3 4.6170 -2.0740 3.5310 C.ar 1 UNK -0.0501 8 C4 3.8860 -2.1080 4.7000 C.ar 1 UNK 0.0548 9 C5 2.6260 -1.5340 4.7580 C.ar 1 UNK -0.0501 10 C6 2.0870 -0.9210 3.6460 C.ar 1 UNK -0.0612 11 H 2.4127 -0.4164 1.6208 H 1 UNK 0.0618 12 H1 4.6293 -1.4450 1.5176 H 1 UNK 0.0618 13 H2 5.5564 -2.5000 3.4974 H 1 UNK 0.0623 14 H3 2.0879 -1.5653 5.6381 H 1 UNK 0.0623 15 H4 1.1484 -0.4950 3.6957 H 1 UNK 0.0618 @BOND 1 6 5 ar 2 6 7 ar 3 5 10 ar 4 7 8 ar 5 10 9 ar 6 8 9 ar 7 8 1 1 8 3 1 1 9 1 4 1 10 1 2 1 11 5 11 1 12 6 12 1 13 7 13 1 14 9 14 1 15 10 15 1 @MOLECULE FDBF07122 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5030 1.1020 0.1730 C.3 1 UNK -0.0493 2 C1 0.4570 0.0450 -0.3780 C.3 1 UNK 0.0118 3 N 1.0840 -0.6730 0.7350 N.am 1 UNK -0.3008 4 C2 2.2400 -0.2220 1.2620 C.2 1 UNK 0.2464 5 O 2.8110 0.7240 0.7550 O.2 1 UNK -0.2700 6 C3 0.4540 -1.8800 1.2750 C.3 1 UNK 0.0034 7 C4 2.8110 -0.8770 2.4540 C.ar 1 UNK 0.0369 8 C5 4.0880 -1.4650 2.3960 C.ar 1 UNK -0.0496 9 C6 4.6170 -2.0740 3.5310 C.ar 1 UNK -0.0610 10 C7 3.8860 -2.1080 4.7000 C.ar 1 UNK -0.0617 11 C8 2.6260 -1.5340 4.7580 C.ar 1 UNK -0.0610 12 C9 2.0870 -0.9210 3.6460 C.ar 1 UNK -0.0496 13 H -0.9608 1.6263 -0.6397 H 1 UNK 0.0245 14 H1 0.0398 1.7935 0.7829 H 1 UNK 0.0245 15 H2 -1.2592 0.6252 0.7610 H 1 UNK 0.0245 16 H3 1.2132 0.5218 -0.9660 H 1 UNK 0.0462 17 H4 -0.0858 -0.6465 -0.9879 H 1 UNK 0.0462 18 H5 -0.4477 -2.0833 0.7361 H 1 UNK 0.0429 19 H6 0.2253 -1.7306 2.3095 H 1 UNK 0.0429 20 H7 1.1243 -2.7079 1.1739 H 1 UNK 0.0429 21 H8 4.6293 -1.4450 1.5176 H 1 UNK 0.0625 22 H9 5.5564 -2.5000 3.4974 H 1 UNK 0.0618 23 H10 4.2802 -2.5642 5.5376 H 1 UNK 0.0618 24 H11 2.0879 -1.5653 5.6381 H 1 UNK 0.0618 25 H12 1.1484 -0.4950 3.6957 H 1 UNK 0.0625 @BOND 1 2 1 1 2 2 3 1 3 3 4 am 4 3 6 1 5 5 4 2 6 4 7 1 7 8 7 ar 8 8 9 ar 9 7 12 ar 10 9 10 ar 11 12 11 ar 12 10 11 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 6 20 1 21 8 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBF07123 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4620 -2.7730 5.9240 C.3 1 UNK 0.4174 2 F 3.5470 -2.6830 6.9780 F 1 UNK -0.1659 3 F1 4.7200 -4.1200 5.6450 F 1 UNK -0.1659 4 F2 5.6530 -2.1350 6.2850 F 1 UNK -0.1659 5 N 1.0840 -0.6730 0.7350 N.am 1 UNK -0.3144 6 C1 2.2400 -0.2220 1.2620 C.2 1 UNK 0.2438 7 O 2.8110 0.7240 0.7550 O.2 1 UNK -0.2702 8 C2 0.4540 -1.8800 1.2750 C.3 1 UNK 0.0004 9 C3 2.8110 -0.8770 2.4540 C.ar 1 UNK 0.0367 10 C4 4.0880 -1.4650 2.3960 C.ar 1 UNK -0.0491 11 C5 4.6170 -2.0740 3.5310 C.ar 1 UNK -0.0494 12 C6 3.8860 -2.1080 4.7000 C.ar 1 UNK 0.0549 13 C7 2.6260 -1.5340 4.7580 C.ar 1 UNK -0.0494 14 C8 2.0870 -0.9210 3.6460 C.ar 1 UNK -0.0491 15 H 0.6631 -0.1909 -0.0131 H 1 UNK 0.1487 16 H1 1.0489 -2.2646 2.0769 H 1 UNK 0.0426 17 H2 0.3759 -2.6172 0.5035 H 1 UNK 0.0426 18 H3 -0.5231 -1.6399 1.6391 H 1 UNK 0.0426 19 H4 4.6293 -1.4450 1.5176 H 1 UNK 0.0625 20 H5 5.5564 -2.5000 3.4974 H 1 UNK 0.0623 21 H6 2.0879 -1.5653 5.6381 H 1 UNK 0.0623 22 H7 1.1484 -0.4950 3.6957 H 1 UNK 0.0625 @BOND 1 5 6 am 2 5 8 1 3 7 6 2 4 6 9 1 5 10 9 ar 6 10 11 ar 7 9 14 ar 8 11 12 ar 9 14 13 ar 10 12 13 ar 11 12 1 1 12 3 1 1 13 1 4 1 14 1 2 1 15 5 15 1 16 8 16 1 17 8 17 1 18 8 18 1 19 10 19 1 20 11 20 1 21 13 21 1 22 14 22 1 @MOLECULE FDBF07124 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.8410 -2.5090 1.2180 C.ar 1 UNK -0.0247 2 C1 -6.1560 -3.6300 1.9890 C.ar 1 UNK -0.0519 3 C2 -6.9860 -3.5000 3.0820 C.ar 1 UNK -0.0259 4 C3 -7.5170 -2.2620 3.4090 C.ar 1 UNK 0.1234 5 C4 -7.2120 -1.1470 2.6440 C.ar 1 UNK -0.0259 6 C5 -6.3790 -1.2640 1.5520 C.ar 1 UNK -0.0519 7 F -8.3340 -2.1420 4.4790 F 1 UNK -0.2055 8 C6 -4.9480 -2.6410 0.0480 C.2 1 UNK -0.0497 9 C7 -5.3380 -3.3830 -1.0280 C.2 1 UNK 0.0009 10 C8 -6.5960 -4.0270 -1.0240 C.2 1 UNK 0.2396 11 O -7.3010 -3.9800 -0.0320 O.2 1 UNK -0.2706 12 N -7.0160 -4.6920 -2.1190 N.am 1 UNK -0.2936 13 C9 -8.2640 -5.4720 -2.0980 C.3 1 UNK 0.0385 14 C10 -9.1110 -5.0530 -3.3110 C.3 1 UNK 0.0635 15 O1 -8.3170 -5.1560 -4.4950 O.3 1 UNK -0.3767 16 C11 -7.1810 -4.2890 -4.5160 C.3 1 UNK 0.0635 17 C12 -6.2380 -4.6640 -3.3670 C.3 1 UNK 0.0385 18 H -5.7683 -4.5537 1.7411 H 1 UNK 0.0624 19 H1 -7.2124 -4.3259 3.6579 H 1 UNK 0.0646 20 H2 -7.6093 -0.2275 2.8925 H 1 UNK 0.0646 21 H3 -6.1533 -0.4335 0.9824 H 1 UNK 0.0624 22 H4 -4.0289 -2.1716 0.0450 H 1 UNK 0.0625 23 H5 -4.7143 -3.4742 -1.8452 H 1 UNK 0.0670 24 H6 -8.0396 -6.5166 -2.1560 H 1 UNK 0.0487 25 H7 -8.8004 -5.2880 -1.1906 H 1 UNK 0.0487 26 H8 -9.9618 -5.6966 -3.3932 H 1 UNK 0.0575 27 H9 -9.4431 -4.0434 -3.1868 H 1 UNK 0.0575 28 H10 -7.5025 -3.2752 -4.3985 H 1 UNK 0.0575 29 H11 -6.6682 -4.3917 -5.4495 H 1 UNK 0.0575 30 H12 -5.4561 -3.9377 -3.2893 H 1 UNK 0.0487 31 H13 -5.7997 -5.6230 -3.5489 H 1 UNK 0.0487 @BOND 1 16 15 1 2 16 17 1 3 15 14 1 4 17 12 1 5 14 13 1 6 12 13 1 7 12 10 am 8 9 10 1 9 9 8 2 10 10 11 2 11 8 1 1 12 1 6 ar 13 1 2 ar 14 6 5 ar 15 2 3 ar 16 5 4 ar 17 3 4 ar 18 4 7 1 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 13 24 1 26 13 25 1 27 14 26 1 28 14 27 1 29 16 28 1 30 16 29 1 31 17 30 1 32 17 31 1 @MOLECULE FDBF07125 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3050 0.8250 1.7940 C.ar 1 UNK -0.0590 2 C1 0.6800 1.1210 2.7180 C.ar 1 UNK -0.0426 3 C2 1.8540 0.3940 2.7380 C.ar 1 UNK 0.0545 4 C3 2.0440 -0.6430 1.8220 C.ar 1 UNK 0.0732 5 C4 1.0450 -0.9360 0.8920 C.ar 1 UNK 0.0545 6 C5 -0.1230 -0.2000 0.8830 C.ar 1 UNK -0.0426 7 Cl 1.2710 -2.2230 -0.2510 Cl 1 UNK -0.0827 8 Cl1 3.0890 0.7670 3.8990 Cl 1 UNK -0.0827 9 C6 3.2980 -1.4270 1.8380 C.2 1 UNK 0.2467 10 N 4.3120 -1.0460 1.1190 N.am 1 UNK -0.3143 11 O 3.3900 -2.5410 2.6000 O.2 1 UNK -0.2701 12 C7 5.6020 -1.7290 1.2510 C.3 1 UNK 0.0004 13 H -1.1804 1.3715 1.7839 H 1 UNK 0.0618 14 H1 0.5375 1.8872 3.3945 H 1 UNK 0.0632 15 H2 -0.8618 -0.4149 0.1953 H 1 UNK 0.0632 16 H3 4.2133 -0.2986 0.4858 H 1 UNK 0.1487 17 H4 5.5201 -2.5081 1.9798 H 1 UNK 0.0426 18 H5 6.3472 -1.0268 1.5617 H 1 UNK 0.0426 19 H6 5.8804 -2.1507 0.3079 H 1 UNK 0.0426 @BOND 1 7 5 1 2 6 5 ar 3 6 1 ar 4 5 4 ar 5 10 12 1 6 10 9 am 7 1 2 ar 8 4 9 1 9 4 3 ar 10 9 11 2 11 2 3 ar 12 3 8 1 13 1 13 1 14 2 14 1 15 6 15 1 16 10 16 1 17 12 17 1 18 12 18 1 19 12 19 1 @MOLECULE FDBF07126 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.6430 -0.7480 1.7240 C.ar 1 UNK 0.0564 2 N 6.8440 -0.5830 3.0170 N.ar 1 UNK -0.2587 3 C1 7.7480 0.2600 3.4770 C.ar 1 UNK 0.0279 4 C2 8.5150 1.0160 2.6110 C.ar 1 UNK -0.0422 5 C3 8.3300 0.8750 1.2450 C.ar 1 UNK -0.0402 6 C4 7.3740 -0.0250 0.7980 C.ar 1 UNK 0.0619 7 Cl 7.0980 -0.2440 -0.9020 Cl 1 UNK -0.0817 8 C5 5.6020 -1.7290 1.2510 C.3 1 UNK -0.0209 9 H 7.8842 0.3562 4.4954 H 1 UNK 0.0829 10 H1 9.2172 1.6777 2.9773 H 1 UNK 0.0633 11 H2 8.8901 1.4264 0.5763 H 1 UNK 0.0633 12 H3 5.5753 -1.7327 0.1813 H 1 UNK 0.0293 13 H4 4.6435 -1.4427 1.6307 H 1 UNK 0.0293 14 H5 5.8479 -2.7084 1.6050 H 1 UNK 0.0293 @BOND 1 7 6 1 2 6 5 ar 3 6 1 ar 4 5 4 ar 5 8 1 1 6 1 2 ar 7 4 3 ar 8 2 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 FDBF07127 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3050 0.8250 1.7940 C.ar 1 UNK -0.0590 2 C1 0.6800 1.1210 2.7180 C.ar 1 UNK -0.0426 3 C2 1.8540 0.3940 2.7380 C.ar 1 UNK 0.0545 4 C3 2.0440 -0.6430 1.8220 C.ar 1 UNK 0.0730 5 C4 1.0450 -0.9360 0.8920 C.ar 1 UNK 0.0545 6 C5 -0.1230 -0.2000 0.8830 C.ar 1 UNK -0.0426 7 Cl 1.2710 -2.2230 -0.2510 Cl 1 UNK -0.0827 8 Cl1 3.0890 0.7670 3.8990 Cl 1 UNK -0.0827 9 C6 3.2980 -1.4270 1.8380 C.2 1 UNK 0.2444 10 N 4.3120 -1.0460 1.1190 N.am 1 UNK -0.3253 11 O 3.3900 -2.5410 2.6000 O.2 1 UNK -0.2703 12 H -1.1804 1.3715 1.7839 H 1 UNK 0.0618 13 H1 0.5375 1.8872 3.3945 H 1 UNK 0.0632 14 H2 -0.8618 -0.4149 0.1953 H 1 UNK 0.0632 15 H3 4.2453 -0.2353 0.5644 H 1 UNK 0.1453 16 H4 5.1466 -1.5682 1.1292 H 1 UNK 0.1453 @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 9 1 8 5 6 ar 9 5 7 1 10 9 10 am 11 9 11 2 12 1 12 1 13 2 13 1 14 6 14 1 15 10 15 1 16 10 16 1 @MOLECULE FDBF07128 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3030 1.2610 0.2580 C.ar 1 UNK -0.0610 2 C1 -0.1680 -0.1120 0.2120 C.ar 1 UNK -0.0491 3 C2 1.1020 -0.6810 0.1100 C.ar 1 UNK 0.0481 4 C3 2.2270 0.1420 0.0550 C.ar 1 UNK 0.0669 5 C4 2.0780 1.5130 0.1020 C.ar 1 UNK -0.0494 6 C5 0.8170 2.0720 0.2030 C.ar 1 UNK -0.0612 7 C6 1.2540 -2.1520 0.0590 C.2 1 UNK 0.2421 8 N 2.4380 -2.6800 -0.0360 N.am 1 UNK -0.3253 9 O 0.1620 -2.9480 0.1130 O.2 1 UNK -0.2704 10 C7 3.6020 -0.4650 -0.0560 C.3 1 UNK 0.4181 11 F 4.5590 0.5540 -0.0950 F 1 UNK -0.1659 12 F1 3.8390 -1.2870 1.0510 F 1 UNK -0.1659 13 F2 3.6820 -1.2260 -1.2270 F 1 UNK -0.1659 14 H -1.2414 1.6837 0.3336 H 1 UNK 0.0618 15 H1 -1.0039 -0.7159 0.2529 H 1 UNK 0.0625 16 H2 2.9096 2.1228 0.0617 H 1 UNK 0.0623 17 H3 0.7109 3.0979 0.2375 H 1 UNK 0.0618 18 H4 3.2334 -2.1012 -0.0754 H 1 UNK 0.1453 19 H5 2.5393 -3.6587 -0.0686 H 1 UNK 0.1453 @BOND 1 13 10 1 2 11 10 1 3 10 4 1 4 10 12 1 5 8 7 am 6 4 5 ar 7 4 3 ar 8 7 3 1 9 7 9 2 10 5 6 ar 11 3 2 ar 12 6 1 ar 13 2 1 ar 14 1 14 1 15 2 15 1 16 5 16 1 17 6 17 1 18 8 18 1 19 8 19 1 @MOLECULE FDBF07129 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6040 -4.1320 0.0710 C.3 1 UNK 0.0004 2 C1 -0.3030 1.2610 0.2580 C.ar 1 UNK -0.0610 3 C2 -0.1680 -0.1120 0.2120 C.ar 1 UNK -0.0491 4 C3 1.1020 -0.6810 0.1100 C.ar 1 UNK 0.0483 5 C4 2.2270 0.1420 0.0550 C.ar 1 UNK 0.0669 6 C5 2.0780 1.5130 0.1020 C.ar 1 UNK -0.0494 7 C6 0.8170 2.0720 0.2030 C.ar 1 UNK -0.0612 8 C7 1.2540 -2.1520 0.0590 C.2 1 UNK 0.2444 9 N 2.4380 -2.6800 -0.0360 N.am 1 UNK -0.3144 10 O 0.1620 -2.9480 0.1130 O.2 1 UNK -0.2702 11 C8 3.6020 -0.4650 -0.0560 C.3 1 UNK 0.4181 12 F 4.5590 0.5540 -0.0950 F 1 UNK -0.1659 13 F1 3.8390 -1.2870 1.0510 F 1 UNK -0.1659 14 F2 3.6820 -1.2260 -1.2270 F 1 UNK -0.1659 15 H 3.6396 -4.3810 -0.0307 H 1 UNK 0.0426 16 H1 2.0438 -4.6131 -0.7034 H 1 UNK 0.0426 17 H2 2.2498 -4.4621 1.0252 H 1 UNK 0.0426 18 H3 -1.2414 1.6837 0.3336 H 1 UNK 0.0618 19 H4 -1.0039 -0.7159 0.2529 H 1 UNK 0.0625 20 H5 2.9096 2.1228 0.0617 H 1 UNK 0.0623 21 H6 0.7109 3.0979 0.2375 H 1 UNK 0.0618 22 H7 3.2235 -2.1042 -0.1799 H 1 UNK 0.1487 @BOND 1 14 11 1 2 12 11 1 3 11 5 1 4 11 13 1 5 9 8 am 6 9 1 1 7 5 6 ar 8 5 4 ar 9 8 4 1 10 8 10 2 11 6 7 ar 12 4 3 ar 13 7 2 ar 14 3 2 ar 15 1 15 1 16 1 16 1 17 1 17 1 18 2 18 1 19 3 19 1 20 6 20 1 21 7 21 1 22 9 22 1 @MOLECULE FDBF07130 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6040 -4.1320 0.0710 C.3 1 UNK 0.0091 2 C1 -0.3030 1.2610 0.2580 C.ar 1 UNK -0.0610 3 C2 -0.1680 -0.1120 0.2120 C.ar 1 UNK -0.0496 4 C3 1.1020 -0.6810 0.1100 C.ar 1 UNK 0.0367 5 C4 2.2270 0.1420 0.0550 C.ar 1 UNK -0.0496 6 C5 2.0780 1.5130 0.1020 C.ar 1 UNK -0.0610 7 C6 0.8170 2.0720 0.2030 C.ar 1 UNK -0.0617 8 C7 1.2540 -2.1520 0.0590 C.2 1 UNK 0.2441 9 N 2.4380 -2.6800 -0.0360 N.am 1 UNK -0.3116 10 O 0.1620 -2.9480 0.1130 O.2 1 UNK -0.2702 11 C8 3.0870 -4.6900 -1.2690 C.3 1 UNK -0.0495 12 H 3.3246 -4.3536 0.8303 H 1 UNK 0.0459 13 H1 1.6668 -4.5803 0.3271 H 1 UNK 0.0459 14 H2 -1.2414 1.6837 0.3336 H 1 UNK 0.0618 15 H3 -1.0039 -0.7159 0.2529 H 1 UNK 0.0625 16 H4 3.1686 -0.2736 -0.0207 H 1 UNK 0.0625 17 H5 2.9096 2.1228 0.0617 H 1 UNK 0.0618 18 H6 0.7109 3.0979 0.2375 H 1 UNK 0.0618 19 H7 3.2235 -2.1042 -0.1799 H 1 UNK 0.1490 20 H8 4.0242 -4.2417 -1.5251 H 1 UNK 0.0245 21 H9 2.3663 -4.4684 -2.0282 H 1 UNK 0.0245 22 H10 3.2083 -5.7502 -1.1910 H 1 UNK 0.0245 @BOND 1 11 1 1 2 9 8 am 3 9 1 1 4 5 6 ar 5 5 4 ar 6 8 4 1 7 8 10 2 8 6 7 ar 9 4 3 ar 10 7 2 ar 11 3 2 ar 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 7 18 1 19 9 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF07131 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6040 -4.1320 0.0710 C.3 1 UNK -0.0598 2 C1 3.2580 -6.1830 -1.1590 C.ar 1 UNK 0.0593 3 N 2.2440 -6.9780 -1.4420 N.ar 1 UNK -0.2584 4 C2 2.3490 -8.2900 -1.3640 C.ar 1 UNK 0.0280 5 C3 3.5320 -8.8830 -0.9700 C.ar 1 UNK -0.0422 6 C4 4.6200 -8.0810 -0.6580 C.ar 1 UNK -0.0402 7 C5 4.4740 -6.7050 -0.7570 C.ar 1 UNK 0.0622 8 Cl 5.8020 -5.6520 -0.3810 Cl 1 UNK -0.0817 9 C6 3.0870 -4.6900 -1.2690 C.3 1 UNK -0.0118 10 H 2.4826 -3.0718 -0.0071 H 1 UNK 0.0233 11 H1 3.3247 -4.3535 0.8302 H 1 UNK 0.0233 12 H2 1.6669 -4.5804 0.3271 H 1 UNK 0.0233 13 H3 1.5368 -8.8811 -1.6004 H 1 UNK 0.0829 14 H4 3.6059 -9.9105 -0.9084 H 1 UNK 0.0633 15 H5 5.5158 -8.4976 -0.3596 H 1 UNK 0.0633 16 H6 2.3663 -4.4685 -2.0282 H 1 UNK 0.0326 17 H7 4.0241 -4.2416 -1.5252 H 1 UNK 0.0326 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 9 2 1 5 9 1 1 6 2 7 ar 7 5 6 ar 8 7 6 ar 9 7 8 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 9 16 1 17 9 17 1 @MOLECULE FDBF07132 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.6040 -4.1320 0.0710 C.3 1 UNK 0.0091 2 C1 -0.3030 1.2610 0.2580 C.ar 1 UNK -0.0610 3 C2 -0.1680 -0.1120 0.2120 C.ar 1 UNK -0.0491 4 C3 1.1020 -0.6810 0.1100 C.ar 1 UNK 0.0483 5 C4 2.2270 0.1420 0.0550 C.ar 1 UNK 0.0669 6 C5 2.0780 1.5130 0.1020 C.ar 1 UNK -0.0494 7 C6 0.8170 2.0720 0.2030 C.ar 1 UNK -0.0612 8 C7 1.2540 -2.1520 0.0590 C.2 1 UNK 0.2446 9 N 2.4380 -2.6800 -0.0360 N.am 1 UNK -0.3116 10 O 0.1620 -2.9480 0.1130 O.2 1 UNK -0.2702 11 C8 3.0870 -4.6900 -1.2690 C.3 1 UNK -0.0495 12 C9 3.6020 -0.4650 -0.0560 C.3 1 UNK 0.4181 13 F 4.5590 0.5540 -0.0950 F 1 UNK -0.1659 14 F1 3.8390 -1.2870 1.0510 F 1 UNK -0.1659 15 F2 3.6820 -1.2260 -1.2270 F 1 UNK -0.1659 16 H 3.3246 -4.3536 0.8303 H 1 UNK 0.0459 17 H1 1.6668 -4.5803 0.3271 H 1 UNK 0.0459 18 H2 -1.2414 1.6837 0.3336 H 1 UNK 0.0618 19 H3 -1.0039 -0.7159 0.2529 H 1 UNK 0.0625 20 H4 2.9096 2.1228 0.0617 H 1 UNK 0.0623 21 H5 0.7109 3.0979 0.2375 H 1 UNK 0.0618 22 H6 3.2235 -2.1042 -0.1799 H 1 UNK 0.1490 23 H7 4.0242 -4.2417 -1.5251 H 1 UNK 0.0245 24 H8 2.3663 -4.4684 -2.0282 H 1 UNK 0.0245 25 H9 3.2083 -5.7502 -1.1910 H 1 UNK 0.0245 @BOND 1 11 1 1 2 15 12 1 3 13 12 1 4 12 5 1 5 12 14 1 6 9 8 am 7 9 1 1 8 5 6 ar 9 5 4 ar 10 8 4 1 11 8 10 2 12 6 7 ar 13 4 3 ar 14 7 2 ar 15 3 2 ar 16 1 16 1 17 1 17 1 18 2 18 1 19 3 19 1 20 6 20 1 21 7 21 1 22 9 22 1 23 11 23 1 24 11 24 1 25 11 25 1 @MOLECULE FDBF07133 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5860 2.1270 -0.0210 N.am 1 UNK -0.2468 2 C 4.8140 1.5780 -0.0360 C.2 1 UNK 0.2634 3 C1 5.8140 2.6680 -0.0440 C.2 1 UNK 0.1262 4 C2 5.1250 3.8260 -0.0240 C.2 1 UNK 0.1262 5 C3 3.6900 3.4680 -0.0100 C.2 1 UNK 0.2634 6 O 2.7630 4.2520 0.0100 O.2 1 UNK -0.2688 7 Cl 5.7930 5.4290 -0.0180 Cl 1 UNK -0.0765 8 Cl1 7.5410 2.4900 -0.0670 Cl 1 UNK -0.0765 9 O1 5.0600 0.3900 -0.0480 O.2 1 UNK -0.2688 10 H 2.7398 1.6238 -0.0185 H 1 UNK 0.1582 @BOND 1 1 2 am 2 1 5 am 3 2 3 1 4 2 9 2 5 3 4 2 6 3 8 1 7 4 5 1 8 4 7 1 9 5 6 2 10 1 10 1 @MOLECULE FDBF07137 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7720 -0.3510 0.1640 O.2 1 UNK -0.2701 2 C 0.3810 0.2790 1.2990 C.2 1 UNK 0.2771 3 N 0.1680 -0.4120 2.4150 N.am 1 UNK -0.1662 4 C1 -0.2080 0.1930 3.5230 C.2 1 UNK 0.1086 5 N1 -0.4000 1.4960 3.5760 N.2 1 UNK -0.2471 6 C2 -0.2130 2.2570 2.5010 C.2 1 UNK 0.0493 7 C3 0.1900 1.6580 1.3110 C.3 1 UNK 0.2131 8 F 0.3910 2.3960 0.1980 F 1 UNK -0.2294 9 H -0.3567 -0.3700 4.3750 H 1 UNK 0.1019 10 H1 -0.3645 3.2767 2.5487 H 1 UNK 0.0817 11 H2 0.3328 2.2144 0.4083 H 1 UNK 0.0811 @BOND 1 1 2 2 2 8 7 1 3 2 7 1 4 2 3 1 5 7 6 1 6 3 4 2 7 6 5 2 8 4 5 1 9 4 9 1 10 6 10 1 11 7 11 1 @MOLECULE FDBF07138 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3810 0.2790 1.2990 C.ar 1 UNK 0.0698 2 N 0.1680 -0.4120 2.4150 N.ar 1 UNK -0.2426 3 C1 -0.2080 0.1930 3.5230 C.ar 1 UNK 0.0961 4 N1 -0.4000 1.4960 3.5760 N.ar 1 UNK -0.3111 5 C2 -0.2130 2.2570 2.5010 C.ar 1 UNK 0.2867 6 C3 0.1900 1.6580 1.3110 C.ar 1 UNK 0.2053 7 F 0.3910 2.3960 0.1980 F 1 UNK -0.1982 8 O -0.4120 3.5960 2.5640 O.2 1 UNK -0.2647 9 H 0.6835 -0.2000 0.4364 H 1 UNK 0.0861 10 H1 -0.3567 -0.3700 4.3750 H 1 UNK 0.1027 11 H2 -0.6854 1.9112 4.4218 H 1 UNK 0.1699 @BOND 1 7 6 1 2 1 6 ar 3 1 2 ar 4 6 5 ar 5 2 3 ar 6 5 8 2 7 5 4 ar 8 3 4 ar 9 1 9 1 10 3 10 1 11 4 11 1 @MOLECULE FDBF07139 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2980 -2.4770 -0.0430 C.ar 1 UNK -0.0193 2 C1 0.8480 -1.7060 0.1810 C.ar 1 UNK 0.1305 3 C2 2.0590 -2.3320 0.4310 C.ar 1 UNK -0.0193 4 C3 2.1350 -3.7120 0.4480 C.ar 1 UNK -0.0583 5 C4 1.0040 -4.4770 0.2220 C.ar 1 UNK -0.0615 6 C5 -0.2090 -3.8690 -0.0230 C.ar 1 UNK -0.0583 7 O 0.7720 -0.3510 0.1640 O.3 1 UNK -0.4356 8 C6 0.3810 0.2790 1.2990 C.ar 1 UNK 0.2594 9 N 0.1680 -0.4120 2.4150 N.ar 1 UNK -0.1987 10 C7 -0.2080 0.1930 3.5230 C.ar 1 UNK 0.1199 11 N1 -0.4000 1.4960 3.5760 N.ar 1 UNK -0.2406 12 C8 -0.2130 2.2570 2.5010 C.ar 1 UNK 0.0698 13 C9 0.1900 1.6580 1.3110 C.ar 1 UNK 0.2029 14 F 0.3910 2.3960 0.1980 F 1 UNK -0.1983 15 H -1.2048 -2.0180 -0.2222 H 1 UNK 0.0654 16 H1 2.9050 -1.7671 0.6047 H 1 UNK 0.0654 17 H2 3.0396 -4.1742 0.6301 H 1 UNK 0.0619 18 H3 1.0688 -5.5069 0.2369 H 1 UNK 0.0618 19 H4 -1.0500 -4.4430 -0.1914 H 1 UNK 0.0619 20 H5 -0.3567 -0.3700 4.3750 H 1 UNK 0.1048 21 H6 -0.3645 3.2767 2.5487 H 1 UNK 0.0861 @BOND 1 1 6 ar 2 1 2 ar 3 6 5 ar 4 7 2 1 5 7 8 1 6 2 3 ar 7 14 13 1 8 5 4 ar 9 3 4 ar 10 8 13 ar 11 8 9 ar 12 13 12 ar 13 9 10 ar 14 12 11 ar 15 10 11 ar 16 1 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 10 20 1 22 12 21 1 @MOLECULE FDBF07140 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.7720 -0.3510 0.1640 O.2 1 UNK -0.2699 2 C 0.3810 0.2790 1.2990 C.2 1 UNK 0.2806 3 N 0.1680 -0.4120 2.4150 N.am 1 UNK -0.1704 4 C1 -0.2080 0.1930 3.5230 C.2 1 UNK 0.0800 5 N1 -0.4000 1.4960 3.5760 N.am 1 UNK -0.2755 6 C2 -0.2130 2.2570 2.5010 C.2 1 UNK 0.2611 7 C3 0.1900 1.6580 1.3110 C.3 1 UNK 0.2533 8 F 0.3910 2.3960 0.1980 F 1 UNK -0.2254 9 O1 -0.4120 3.5960 2.5640 O.2 1 UNK -0.2717 10 H -0.3567 -0.3700 4.3750 H 1 UNK 0.0973 11 H1 -0.6854 1.9112 4.4218 H 1 UNK 0.1556 12 H2 0.3328 2.2144 0.4083 H 1 UNK 0.0850 @BOND 1 1 2 2 2 8 7 1 3 2 7 1 4 2 3 1 5 7 6 1 6 3 4 2 7 6 9 2 8 6 5 am 9 4 5 1 10 4 10 1 11 5 11 1 12 7 12 1 @MOLECULE FDBF07141 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2980 -2.4770 -0.0430 C.ar 1 UNK -0.0193 2 C1 0.8480 -1.7060 0.1810 C.ar 1 UNK 0.1305 3 C2 2.0590 -2.3320 0.4310 C.ar 1 UNK -0.0193 4 C3 2.1350 -3.7120 0.4480 C.ar 1 UNK -0.0583 5 C4 1.0040 -4.4770 0.2220 C.ar 1 UNK -0.0615 6 C5 -0.2090 -3.8690 -0.0230 C.ar 1 UNK -0.0583 7 O 0.7720 -0.3510 0.1640 O.3 1 UNK -0.4355 8 C6 0.3810 0.2790 1.2990 C.ar 1 UNK 0.2634 9 N 0.1680 -0.4120 2.4150 N.ar 1 UNK -0.2004 10 C7 -0.2080 0.1930 3.5230 C.ar 1 UNK 0.0999 11 N1 -0.4000 1.4960 3.5760 N.ar 1 UNK -0.3109 12 C8 -0.2130 2.2570 2.5010 C.ar 1 UNK 0.2906 13 C9 0.1900 1.6580 1.3110 C.ar 1 UNK 0.2487 14 F 0.3910 2.3960 0.1980 F 1 UNK -0.1941 15 O1 -0.4120 3.5960 2.5640 O.2 1 UNK -0.2645 16 H -1.2048 -2.0180 -0.2222 H 1 UNK 0.0654 17 H1 2.9050 -1.7671 0.6047 H 1 UNK 0.0654 18 H2 3.0396 -4.1742 0.6301 H 1 UNK 0.0619 19 H3 1.0688 -5.5069 0.2369 H 1 UNK 0.0618 20 H4 -1.0500 -4.4430 -0.1914 H 1 UNK 0.0619 21 H5 -0.3567 -0.3700 4.3750 H 1 UNK 0.1029 22 H6 -0.6854 1.9112 4.4218 H 1 UNK 0.1699 @BOND 1 1 6 ar 2 1 2 ar 3 6 5 ar 4 7 2 1 5 7 8 1 6 2 3 ar 7 14 13 1 8 5 4 ar 9 3 4 ar 10 8 13 ar 11 8 9 ar 12 13 12 ar 13 9 10 ar 14 12 15 2 15 12 11 ar 16 10 11 ar 17 1 16 1 18 3 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 10 21 1 23 11 22 1 @MOLECULE FDBF07142 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3810 0.2790 1.2990 C.ar 1 UNK 0.0660 2 N 0.1680 -0.4120 2.4150 N.ar 1 UNK -0.2409 3 C1 -0.2080 0.1930 3.5230 C.ar 1 UNK 0.1161 4 N1 -0.4000 1.4960 3.5760 N.ar 1 UNK -0.2409 5 C2 -0.2130 2.2570 2.5010 C.ar 1 UNK 0.0660 6 C3 0.1900 1.6580 1.3110 C.ar 1 UNK 0.1594 7 F 0.3910 2.3960 0.1980 F 1 UNK -0.2023 8 H 0.6835 -0.2000 0.4364 H 1 UNK 0.0860 9 H1 -0.3567 -0.3700 4.3750 H 1 UNK 0.1047 10 H2 -0.3645 3.2767 2.5487 H 1 UNK 0.0860 @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 1 8 1 9 3 9 1 10 5 10 1 @MOLECULE FDBF07143 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 3.5850 2.1280 -0.0210 N.am 1 UNK -0.1362 2 C 4.1790 2.4680 1.1610 C.2 1 UNK 0.2518 3 N1 5.3030 3.1290 1.2300 N.2 1 UNK -0.1612 4 C1 5.9560 3.5370 0.1160 C.ar 1 UNK 0.0759 5 C2 5.4100 3.2320 -1.1510 C.ar 1 UNK 0.1148 6 C3 4.1480 2.4820 -1.2000 C.2 1 UNK 0.4166 7 O 3.6270 2.1900 -2.2610 O.2 1 UNK -0.2140 8 C4 6.0670 3.6430 -2.3100 C.ar 1 UNK -0.0076 9 C5 7.2500 4.3460 -2.2040 C.ar 1 UNK 0.1244 10 C6 7.7850 4.6440 -0.9560 C.ar 1 UNK -0.0246 11 C7 7.1550 4.2500 0.1910 C.ar 1 UNK -0.0349 12 F 7.8940 4.7470 -3.3220 F 1 UNK -0.2055 13 H 2.7408 1.6215 -0.0154 H 1 UNK 0.4482 14 H1 3.7177 2.1893 2.0411 H 1 UNK 0.1582 15 H2 5.6726 3.4237 -3.2381 H 1 UNK 0.0656 16 H3 8.6706 5.1703 -0.8948 H 1 UNK 0.0647 17 H4 7.5641 4.4787 1.1105 H 1 UNK 0.0638 @BOND 1 1 2 1 2 1 6 am 3 2 3 2 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 9 12 1 13 10 11 ar 14 1 13 1 15 2 14 1 16 8 15 1 17 10 16 1 18 11 17 1 @MOLECULE FDBF07144 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3850 -0.1300 C.ar 1 UNK -0.0314 2 C1 -0.0050 0.0070 -0.0210 C.ar 1 UNK 0.1276 3 C2 1.1960 -0.6710 0.0890 C.ar 1 UNK -0.0131 4 C3 2.3880 0.0280 0.0890 C.ar 1 UNK 0.0431 5 C4 2.3790 1.4140 -0.0210 C.ar 1 UNK -0.0433 6 C5 1.1710 2.0910 -0.1310 C.ar 1 UNK -0.0582 7 Cl 3.8940 -0.8230 0.2270 Cl 1 UNK -0.0835 8 N -1.2800 -0.7440 -0.0200 N.pl3 1 UNK 0.0565 9 O -1.2710 -1.9580 0.0770 O.2 1 UNK -0.1261 10 O1 -2.3380 -0.1490 -0.1170 O.2 1 UNK -0.1261 11 H -0.9148 1.8875 -0.2108 H 1 UNK 0.0640 12 H1 1.2016 -1.6997 0.1711 H 1 UNK 0.0655 13 H2 3.2677 1.9386 -0.0209 H 1 UNK 0.0632 14 H3 1.1607 3.1197 -0.2133 H 1 UNK 0.0619 @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 7 1 8 5 6 ar 9 8 9 2 10 8 10 2 11 1 11 1 12 3 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF07145 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.1120 -2.6380 -0.1050 N.ar 1 UNK -0.3128 2 C 0.8270 -3.0640 0.9740 C.ar 1 UNK 0.0750 3 S -0.2390 -3.9520 2.0680 S.2 1 UNK -0.0811 4 C1 -1.7440 -3.7780 1.0610 C.ar 1 UNK -0.0062 5 C2 -1.2930 -2.9720 -0.1630 C.ar 1 UNK 0.0171 6 C3 2.1680 -2.8340 1.1810 C.3 1 UNK 0.0818 7 C4 2.9520 -2.2060 0.1610 C.1 1 UNK 0.0692 8 N1 3.5750 -1.7080 -0.6480 N.1 1 UNK -0.1962 9 C5 0.7520 -0.5120 -1.0660 C.ar 1 UNK -0.0378 10 C6 0.7200 -1.9030 -1.1290 C.ar 1 UNK 0.0468 11 C7 1.2850 -2.5580 -2.2140 C.ar 1 UNK -0.0378 12 C8 1.8860 -1.8300 -3.2240 C.ar 1 UNK -0.0598 13 C9 1.9210 -0.4500 -3.1580 C.ar 1 UNK -0.0616 14 C10 1.3560 0.2100 -2.0830 C.ar 1 UNK -0.0598 15 H -2.6882 -4.1400 1.2670 H 1 UNK 0.0708 16 H1 -1.9190 -2.7000 -0.9371 H 1 UNK 0.0818 17 H2 2.2449 -2.2184 2.0528 H 1 UNK 0.0487 18 H3 2.5809 -3.8195 1.2370 H 1 UNK 0.0487 19 H4 0.3271 -0.0204 -0.2642 H 1 UNK 0.0638 20 H5 1.2566 -3.5882 -2.2670 H 1 UNK 0.0638 21 H6 2.3093 -2.3180 -4.0288 H 1 UNK 0.0618 22 H7 2.3706 0.0897 -3.9141 H 1 UNK 0.0618 23 H8 1.3840 1.2406 -2.0377 H 1 UNK 0.0618 @BOND 1 12 13 ar 2 12 11 ar 3 13 14 ar 4 11 10 ar 5 14 9 ar 6 10 9 ar 7 10 1 1 8 8 7 3 9 5 1 ar 10 5 4 ar 11 1 2 ar 12 7 6 1 13 2 6 1 14 2 3 ar 15 4 3 ar 16 4 15 1 17 5 16 1 18 6 17 1 19 6 18 1 20 9 19 1 21 11 20 1 22 12 21 1 23 13 22 1 24 14 23 1 @MOLECULE FDBF07146 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.9190 -3.3110 2.7020 S.3 1 UNK -0.1399 2 C 4.0350 -4.5830 2.2110 C.ar 1 UNK 0.0400 3 C1 4.9200 -5.1300 3.1350 C.ar 1 UNK 0.1365 4 C2 5.7890 -6.1320 2.7470 C.ar 1 UNK -0.0254 5 C3 5.7890 -6.5810 1.4380 C.ar 1 UNK -0.0590 6 C4 4.9160 -6.0340 0.5160 C.ar 1 UNK -0.0606 7 C5 4.0400 -5.0370 0.8980 C.ar 1 UNK -0.0458 8 F 4.9190 -4.6930 4.4140 F 1 UNK -0.2043 9 H 2.1601 -2.9378 1.6369 H 1 UNK 0.1072 10 H1 6.4385 -6.5458 3.4340 H 1 UNK 0.0646 11 H2 6.4422 -7.3260 1.1494 H 1 UNK 0.0618 12 H3 4.9189 -6.3713 -0.4593 H 1 UNK 0.0618 13 H4 3.3894 -4.6294 0.2084 H 1 UNK 0.0629 @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 8 1 9 1 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 7 13 1 @MOLECULE FDBF07147 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.2090 -5.0400 -2.3750 C.ar 1 UNK 0.0370 2 C1 -6.8730 -5.1890 -1.1560 C.ar 1 UNK -0.0496 3 C2 -8.1220 -5.7760 -1.1220 C.ar 1 UNK -0.0610 4 C3 -8.7100 -6.2270 -2.2900 C.ar 1 UNK -0.0617 5 C4 -8.0540 -6.0880 -3.5010 C.ar 1 UNK -0.0610 6 C5 -6.8090 -5.4970 -3.5500 C.ar 1 UNK -0.0496 7 C6 -1.5810 -1.6390 -0.6860 C.ar 1 UNK -0.0600 8 C7 -2.8320 -2.2290 -0.6340 C.ar 1 UNK -0.0405 9 C8 -3.0780 -3.3980 -1.3580 C.ar 1 UNK 0.0337 10 C9 -2.0560 -3.9690 -2.1200 C.ar 1 UNK -0.0405 11 C10 -0.8110 -3.3750 -2.1600 C.ar 1 UNK -0.0600 12 C11 -0.5710 -2.2150 -1.4470 C.ar 1 UNK -0.0616 13 N -4.3140 -3.9840 -1.3160 N.am 1 UNK -0.2815 14 C12 -4.8750 -4.4070 -2.4200 C.2 1 UNK 0.2483 15 O -4.2340 -4.2640 -3.6020 O.2 1 UNK -0.2699 16 H -6.4314 -4.8612 -0.2828 H 1 UNK 0.0625 17 H1 -8.6182 -5.8786 -0.2230 H 1 UNK 0.0618 18 H2 -9.6420 -6.6691 -2.2584 H 1 UNK 0.0618 19 H3 -8.4975 -6.4273 -4.3689 H 1 UNK 0.0618 20 H4 -6.3216 -5.3927 -4.4536 H 1 UNK 0.0625 21 H5 -1.3982 -0.7706 -0.1592 H 1 UNK 0.0618 22 H6 -3.5803 -1.8068 -0.0624 H 1 UNK 0.0636 23 H7 -2.2320 -4.8350 -2.6530 H 1 UNK 0.0636 24 H8 -0.0570 -3.7978 -2.7237 H 1 UNK 0.0618 25 H9 0.3620 -1.7751 -1.4801 H 1 UNK 0.0618 26 H10 -4.7810 -4.0873 -0.4555 H 1 UNK 0.1551 @BOND 1 15 14 2 2 6 5 ar 3 6 1 ar 4 5 4 ar 5 14 1 1 6 14 13 am 7 1 2 ar 8 4 3 ar 9 11 10 ar 10 11 12 ar 11 10 9 ar 12 12 7 ar 13 9 13 1 14 9 8 ar 15 2 3 ar 16 7 8 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 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 @MOLECULE FDBF07148 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3886 -0.3992 0.1103 O.3 1 UNK -0.4893 2 C 1.0335 -1.5819 0.8453 C.3 1 UNK 0.0946 3 C1 0.2381 -1.1471 2.0725 C.3 1 UNK -0.0281 4 C2 0.1860 -2.4782 -0.0503 C.3 1 UNK -0.0281 5 C3 2.7311 -0.2038 -0.0749 C.ar 1 UNK 0.1226 6 C4 3.1943 1.1075 0.0805 C.ar 1 UNK 0.0013 7 C5 4.5505 1.4012 -0.0873 C.ar 1 UNK 0.0366 8 C6 5.4379 0.3647 -0.3984 C.ar 1 UNK -0.0403 9 C7 4.9682 -0.9344 -0.5991 C.ar 1 UNK -0.0566 10 C8 3.6101 -1.2138 -0.4614 C.ar 1 UNK -0.0198 11 N 5.0914 2.6932 0.0284 N.am 1 UNK -0.2880 12 C9 4.4354 3.8567 0.2978 C.2 1 UNK 0.2041 13 O1 5.0156 4.9379 0.3671 O.2 1 UNK -0.2792 14 H 1.9072 -2.1418 1.2003 H 1 UNK 0.0727 15 H1 -0.6341 -0.5480 1.7897 H 1 UNK 0.0265 16 H2 0.8570 -0.5195 2.7228 H 1 UNK 0.0265 17 H3 -0.1013 -2.0131 2.6497 H 1 UNK 0.0265 18 H4 -0.6892 -1.9416 -0.4327 H 1 UNK 0.0265 19 H5 -0.1568 -3.3657 0.4912 H 1 UNK 0.0265 20 H6 0.7610 -2.8065 -0.9222 H 1 UNK 0.0265 21 H7 2.4675 1.8695 0.3388 H 1 UNK 0.0673 22 H8 6.5029 0.5566 -0.5049 H 1 UNK 0.0636 23 H9 5.6606 -1.7266 -0.8722 H 1 UNK 0.0619 24 H10 3.2536 -2.2183 -0.6666 H 1 UNK 0.0654 25 H11 6.0849 2.8155 -0.1271 H 1 UNK 0.1545 26 H12 3.3526 3.7713 0.4481 H 1 UNK 0.1255 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 1 5 1 5 5 6 ar 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 5 10 ar 11 7 11 1 12 11 12 am 13 12 13 2 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 6 21 1 22 8 22 1 23 9 23 1 24 10 24 1 25 11 25 1 26 12 26 1 @MOLECULE FDBF07149 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3390 -0.4990 0.0120 O.3 1 UNK -0.5067 2 C -6.2090 -5.0400 -2.3750 C.ar 1 UNK 0.0370 3 C1 -6.8730 -5.1890 -1.1560 C.ar 1 UNK -0.0496 4 C2 -8.1220 -5.7760 -1.1220 C.ar 1 UNK -0.0610 5 C3 -8.7100 -6.2270 -2.2900 C.ar 1 UNK -0.0617 6 C4 -8.0540 -6.0880 -3.5010 C.ar 1 UNK -0.0610 7 C5 -6.8090 -5.4970 -3.5500 C.ar 1 UNK -0.0496 8 C6 -1.5810 -1.6390 -0.6860 C.ar 1 UNK 0.1186 9 C7 -2.8320 -2.2290 -0.6340 C.ar 1 UNK 0.0011 10 C8 -3.0780 -3.3980 -1.3580 C.ar 1 UNK 0.0371 11 C9 -2.0560 -3.9690 -2.1200 C.ar 1 UNK -0.0402 12 C10 -0.8110 -3.3750 -2.1600 C.ar 1 UNK -0.0566 13 C11 -0.5710 -2.2150 -1.4470 C.ar 1 UNK -0.0201 14 N -4.3140 -3.9840 -1.3160 N.am 1 UNK -0.2814 15 C12 -4.8750 -4.4070 -2.4200 C.2 1 UNK 0.2483 16 O1 -4.2340 -4.2640 -3.6020 O.2 1 UNK -0.2699 17 H -0.4923 -0.0991 -0.0228 H 1 UNK 0.2921 18 H1 -6.4314 -4.8612 -0.2828 H 1 UNK 0.0625 19 H2 -8.6182 -5.8786 -0.2230 H 1 UNK 0.0618 20 H3 -9.6420 -6.6691 -2.2584 H 1 UNK 0.0618 21 H4 -8.4975 -6.4273 -4.3689 H 1 UNK 0.0618 22 H5 -6.3216 -5.3927 -4.4536 H 1 UNK 0.0625 23 H6 -3.5803 -1.8068 -0.0624 H 1 UNK 0.0673 24 H7 -2.2320 -4.8350 -2.6530 H 1 UNK 0.0636 25 H8 -0.0570 -3.7978 -2.7237 H 1 UNK 0.0619 26 H9 0.3620 -1.7751 -1.4801 H 1 UNK 0.0654 27 H10 -4.7810 -4.0873 -0.4555 H 1 UNK 0.1551 @BOND 1 16 15 2 2 7 6 ar 3 7 2 ar 4 6 5 ar 5 15 2 1 6 15 14 am 7 2 3 ar 8 5 4 ar 9 12 11 ar 10 12 13 ar 11 11 10 ar 12 13 8 ar 13 10 14 1 14 10 9 ar 15 3 4 ar 16 8 9 ar 17 8 1 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 11 24 1 26 12 25 1 27 13 26 1 28 14 27 1 @MOLECULE FDBF07150 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9440 -2.6790 -1.2810 C.3 1 UNK -0.0347 2 C1 -0.0170 1.3780 0.0100 C.ar 1 UNK -0.0612 3 C2 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0534 4 C3 1.2080 -0.6790 -0.0130 C.ar 1 UNK 0.0158 5 C4 2.3970 0.0290 -0.0210 C.ar 1 UNK 0.1290 6 C5 2.3770 1.4140 -0.0130 C.ar 1 UNK -0.0261 7 C6 1.1710 2.0870 0.0020 C.ar 1 UNK -0.0590 8 F 3.5770 -0.6300 -0.0360 F 1 UNK -0.2051 9 C7 1.2280 -2.1860 -0.0220 C.3 1 UNK 0.0800 10 O -0.1130 -2.6800 -0.0120 O.3 1 UNK -0.3874 11 H 2.9480 -2.3090 -1.2883 H 1 UNK 0.0258 12 H1 1.4267 -2.3238 -2.1477 H 1 UNK 0.0258 13 H2 1.9581 -3.7489 -1.2875 H 1 UNK 0.0258 14 H3 -0.9179 1.8813 0.0219 H 1 UNK 0.0618 15 H4 -0.8846 -0.5321 0.0072 H 1 UNK 0.0622 16 H5 3.2631 1.9429 -0.0182 H 1 UNK 0.0646 17 H6 1.1560 3.1189 0.0072 H 1 UNK 0.0618 18 H7 1.7454 -2.5412 0.8446 H 1 UNK 0.0641 19 H8 -0.5821 -2.3580 -0.7976 H 1 UNK 0.2102 @BOND 1 1 9 1 2 8 5 1 3 9 4 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 1 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 3 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF07152 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3780 0.0100 C.ar 1 UNK -0.0613 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0537 3 C2 1.2080 -0.6790 -0.0130 C.ar 1 UNK 0.0130 4 C3 2.3970 0.0290 -0.0210 C.ar 1 UNK 0.1287 5 C4 2.3770 1.4140 -0.0130 C.ar 1 UNK -0.0261 6 C5 1.1710 2.0870 0.0020 C.ar 1 UNK -0.0590 7 F 3.5770 -0.6300 -0.0360 F 1 UNK -0.2051 8 C6 1.2280 -2.1860 -0.0220 C.3 1 UNK 0.0719 9 O -0.1130 -2.6800 -0.0120 O.3 1 UNK -0.3903 10 H -0.9179 1.8813 0.0219 H 1 UNK 0.0618 11 H1 -0.8846 -0.5321 0.0072 H 1 UNK 0.0622 12 H2 3.2631 1.9429 -0.0182 H 1 UNK 0.0646 13 H3 1.1560 3.1189 0.0072 H 1 UNK 0.0618 14 H4 1.7454 -2.5411 0.8447 H 1 UNK 0.0608 15 H5 1.7287 -2.5309 -0.9024 H 1 UNK 0.0608 16 H6 -0.5668 -2.3673 0.7862 H 1 UNK 0.2098 @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 1 10 1 10 1 11 2 11 1 12 5 12 1 13 6 13 1 14 8 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF07155 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.7430 -3.2980 -0.0530 C.ar 1 UNK 0.0917 2 O 3.2580 -4.5550 -0.0550 O.2 1 UNK -0.4710 3 C1 4.2780 -5.4260 -0.0720 C.ar 1 UNK 0.0917 4 C2 5.4370 -4.7360 -0.0730 C.ar 1 UNK -0.0239 5 C3 5.1040 -3.3690 -0.0610 C.ar 1 UNK -0.0239 6 H 3.1816 -2.4321 -0.0465 H 1 UNK 0.1029 7 H1 4.1904 -6.4542 -0.0826 H 1 UNK 0.1029 8 H2 6.3885 -5.1354 -0.0810 H 1 UNK 0.0649 9 H3 5.7625 -2.5744 -0.0587 H 1 UNK 0.0649 @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 FDBF07156 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5670 1.9460 4.3360 C.ar 1 UNK 0.1888 2 O -2.4010 2.1780 3.3010 O.2 1 UNK -0.4583 3 C1 -3.5150 2.7690 3.7520 C.ar 1 UNK 0.0928 4 C2 -3.4090 2.9340 5.0890 C.ar 1 UNK -0.0231 5 C3 -2.1650 2.4100 5.4730 C.ar 1 UNK -0.0113 6 N 0.2300 0.9010 3.0630 N.am 1 UNK -0.3228 7 C4 -0.2480 1.3110 4.2550 C.2 1 UNK 0.2768 8 O1 0.4150 1.1550 5.2630 O.2 1 UNK -0.2671 9 H -4.3216 3.0518 3.1737 H 1 UNK 0.1029 10 H1 -4.1110 3.3645 5.7109 H 1 UNK 0.0649 11 H2 -1.7773 2.3809 6.4290 H 1 UNK 0.0657 12 H3 -0.3069 1.0274 2.2475 H 1 UNK 0.1453 13 H4 1.1159 0.4752 3.0080 H 1 UNK 0.1453 @BOND 1 6 7 am 2 2 3 ar 3 2 1 ar 4 3 4 ar 5 7 1 1 6 7 8 2 7 1 5 ar 8 4 5 ar 9 3 9 1 10 4 10 1 11 5 11 1 12 6 12 1 13 6 13 1 @MOLECULE FDBF07157 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5670 1.9460 4.3360 C.ar 1 UNK 0.1893 2 O -2.4010 2.1780 3.3010 O.2 1 UNK -0.4583 3 C1 -3.5150 2.7690 3.7520 C.ar 1 UNK 0.0928 4 C2 -3.4090 2.9340 5.0890 C.ar 1 UNK -0.0231 5 C3 -2.1650 2.4100 5.4730 C.ar 1 UNK -0.0113 6 C4 0.3840 3.4090 1.7280 C.3 1 UNK -0.0379 7 C5 -0.4900 2.2900 1.2240 C.ar 1 UNK -0.0290 8 C6 -0.5330 1.0800 1.9050 C.ar 1 UNK 0.0396 9 C7 -1.3440 0.0530 1.4390 C.ar 1 UNK -0.0290 10 C8 -2.0950 0.2330 0.2950 C.ar 1 UNK -0.0571 11 C9 -2.0460 1.4370 -0.3840 C.ar 1 UNK -0.0611 12 C10 -1.2440 2.4640 0.0800 C.ar 1 UNK -0.0571 13 C11 -1.3990 -1.2590 2.1790 C.3 1 UNK -0.0379 14 N 0.2300 0.9010 3.0630 N.am 1 UNK -0.2785 15 C12 -0.2480 1.3110 4.2550 C.2 1 UNK 0.2835 16 O1 0.4150 1.1550 5.2630 O.2 1 UNK -0.2665 17 H -4.3216 3.0518 3.1737 H 1 UNK 0.1029 18 H1 -4.1110 3.3645 5.7109 H 1 UNK 0.0649 19 H2 -1.7773 2.3809 6.4290 H 1 UNK 0.0657 20 H3 0.2883 4.2555 1.0806 H 1 UNK 0.0278 21 H4 1.4038 3.0856 1.7438 H 1 UNK 0.0278 22 H5 0.0806 3.6806 2.7175 H 1 UNK 0.0278 23 H6 -2.6937 -0.5316 -0.0541 H 1 UNK 0.0621 24 H7 -2.6090 1.5694 -1.2387 H 1 UNK 0.0618 25 H8 -1.2090 3.3610 -0.4291 H 1 UNK 0.0621 26 H9 -2.0709 -1.9236 1.6772 H 1 UNK 0.0278 27 H10 -1.7434 -1.0909 3.1780 H 1 UNK 0.0278 28 H11 -0.4218 -1.6939 2.2070 H 1 UNK 0.0278 29 H12 1.1161 0.4756 3.0079 H 1 UNK 0.1552 @BOND 1 11 12 ar 2 11 10 ar 3 12 7 ar 4 10 9 ar 5 7 6 1 6 7 8 ar 7 9 8 ar 8 9 13 1 9 8 14 1 10 14 15 am 11 2 3 ar 12 2 1 ar 13 3 4 ar 14 15 1 1 15 15 16 2 16 1 5 ar 17 4 5 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 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 13 28 1 30 14 29 1 @MOLECULE FDBF07158 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6710 2.1850 -0.0230 C.3 1 UNK 0.0560 2 O 3.3980 3.5960 -0.0470 O.3 1 UNK -0.3768 3 C1 4.4440 4.2150 -0.8280 C.3 1 UNK 0.0481 4 C2 4.6580 3.2200 -1.9970 C.3 1 UNK -0.0271 5 C3 4.4720 1.8510 -1.2970 C.3 1 UNK -0.0248 6 C4 4.4940 1.8360 1.2190 C.3 1 UNK -0.0387 7 H 2.7616 1.6222 0.0101 H 1 UNK 0.0593 8 H1 4.1342 5.1722 -1.1921 H 1 UNK 0.0560 9 H2 5.3355 4.3940 -0.2640 H 1 UNK 0.0560 10 H3 3.9299 3.3641 -2.7677 H 1 UNK 0.0288 11 H4 5.6034 3.3281 -2.4864 H 1 UNK 0.0288 12 H5 5.4192 1.4201 -1.0479 H 1 UNK 0.0291 13 H6 3.9746 1.1363 -1.9189 H 1 UNK 0.0291 14 H7 5.4101 2.3888 1.2067 H 1 UNK 0.0254 15 H8 4.7098 0.7880 1.2210 H 1 UNK 0.0254 16 H9 3.9376 2.0872 2.0977 H 1 UNK 0.0254 @BOND 1 4 5 1 2 4 3 1 3 5 1 1 4 3 2 1 5 2 1 1 6 1 6 1 7 1 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 FDBF07159 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0180 5.4860 -1.3220 O.3 1 UNK -0.3670 2 C 3.6710 2.1850 -0.0230 C.3 1 UNK 0.0590 3 O1 3.3980 3.5960 -0.0470 O.3 1 UNK -0.3486 4 C1 4.4440 4.2150 -0.8280 C.3 1 UNK 0.1566 5 C2 4.6580 3.2200 -1.9970 C.3 1 UNK 0.0005 6 C3 4.4720 1.8510 -1.2970 C.3 1 UNK -0.0222 7 C4 4.4940 1.8360 1.2190 C.3 1 UNK -0.0386 8 H 4.7317 5.8861 -1.8430 H 1 UNK 0.2125 9 H1 2.7616 1.6222 0.0101 H 1 UNK 0.0594 10 H2 5.3350 4.3971 -0.2642 H 1 UNK 0.0907 11 H3 3.9299 3.3641 -2.7677 H 1 UNK 0.0315 12 H4 5.6034 3.3281 -2.4864 H 1 UNK 0.0315 13 H5 5.4192 1.4201 -1.0479 H 1 UNK 0.0292 14 H6 3.9746 1.1363 -1.9189 H 1 UNK 0.0292 15 H7 5.4101 2.3888 1.2067 H 1 UNK 0.0255 16 H8 4.7098 0.7880 1.2210 H 1 UNK 0.0255 17 H9 3.9376 2.0872 2.0977 H 1 UNK 0.0255 @BOND 1 5 6 1 2 5 4 1 3 1 4 1 4 6 2 1 5 4 3 1 6 3 2 1 7 2 7 1 8 1 8 1 9 2 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 FDBF07161 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0180 5.4860 -1.3220 O.3 1 UNK -0.3545 2 C 4.0150 6.5210 -0.3360 C.3 1 UNK 0.0394 3 C1 3.6710 2.1850 -0.0230 C.3 1 UNK 0.0590 4 O1 3.3980 3.5960 -0.0470 O.3 1 UNK -0.3484 5 C2 4.4440 4.2150 -0.8280 C.3 1 UNK 0.1592 6 C3 4.6580 3.2200 -1.9970 C.3 1 UNK 0.0007 7 C4 4.4720 1.8510 -1.2970 C.3 1 UNK -0.0222 8 C5 4.4940 1.8360 1.2190 C.3 1 UNK -0.0386 9 H 3.6860 7.4367 -0.7811 H 1 UNK 0.0525 10 H1 5.0045 6.6479 0.0509 H 1 UNK 0.0525 11 H2 3.3523 6.2532 0.4602 H 1 UNK 0.0525 12 H3 2.7616 1.6222 0.0101 H 1 UNK 0.0594 13 H4 5.3350 4.3971 -0.2642 H 1 UNK 0.0909 14 H5 3.9299 3.3641 -2.7677 H 1 UNK 0.0315 15 H6 5.6034 3.3281 -2.4864 H 1 UNK 0.0315 16 H7 5.4192 1.4201 -1.0479 H 1 UNK 0.0292 17 H8 3.9746 1.1363 -1.9189 H 1 UNK 0.0292 18 H9 5.4101 2.3888 1.2067 H 1 UNK 0.0255 19 H10 4.7098 0.7880 1.2210 H 1 UNK 0.0255 20 H11 3.9376 2.0872 2.0977 H 1 UNK 0.0255 @BOND 1 6 7 1 2 6 5 1 3 1 5 1 4 1 2 1 5 7 3 1 6 5 4 1 7 4 3 1 8 3 8 1 9 2 9 1 10 2 10 1 11 2 11 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 8 20 1 @MOLECULE FDBF07163 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0180 5.4860 -1.3220 O.3 1 UNK -0.3424 2 C 4.0150 6.5210 -0.3360 C.3 1 UNK 0.1456 3 C1 3.6710 2.1850 -0.0230 C.3 1 UNK 0.0590 4 O1 3.3980 3.5960 -0.0470 O.3 1 UNK -0.3484 5 C2 4.4440 4.2150 -0.8280 C.3 1 UNK 0.1599 6 C3 4.6580 3.2200 -1.9970 C.3 1 UNK 0.0007 7 C4 4.4720 1.8510 -1.2970 C.3 1 UNK -0.0222 8 C5 3.5450 7.8300 -0.9730 C.3 1 UNK 0.4129 9 F 2.2510 7.6650 -1.4790 F 1 UNK -0.1682 10 F1 3.5420 8.8430 -0.0070 F 1 UNK -0.1682 11 F2 4.4120 8.1800 -2.0130 F 1 UNK -0.1682 12 C6 4.4940 1.8360 1.2190 C.3 1 UNK -0.0386 13 H 5.0044 6.6477 0.0512 H 1 UNK 0.0651 14 H1 3.3522 6.2534 0.4603 H 1 UNK 0.0651 15 H2 2.7616 1.6222 0.0101 H 1 UNK 0.0594 16 H3 5.3350 4.3971 -0.2642 H 1 UNK 0.0909 17 H4 3.9299 3.3641 -2.7677 H 1 UNK 0.0315 18 H5 5.6034 3.3281 -2.4864 H 1 UNK 0.0315 19 H6 5.4192 1.4201 -1.0479 H 1 UNK 0.0292 20 H7 3.9746 1.1363 -1.9189 H 1 UNK 0.0292 21 H8 5.4101 2.3888 1.2067 H 1 UNK 0.0255 22 H9 4.7098 0.7880 1.2210 H 1 UNK 0.0255 23 H10 3.9376 2.0872 2.0977 H 1 UNK 0.0255 @BOND 1 11 8 1 2 6 7 1 3 6 5 1 4 9 8 1 5 1 5 1 6 1 2 1 7 7 3 1 8 8 2 1 9 8 10 1 10 5 4 1 11 4 3 1 12 3 12 1 13 2 13 1 14 2 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF07165 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6710 2.1850 -0.0230 C.3 1 UNK 0.0560 2 O 3.3990 3.5910 0.0210 O.3 1 UNK -0.3768 3 C1 3.9510 4.1600 1.2190 C.3 1 UNK 0.0481 4 C2 5.1030 3.2070 1.6260 C.3 1 UNK -0.0271 5 C3 4.5010 1.8320 1.2300 C.3 1 UNK -0.0248 6 C4 4.4670 1.8500 -1.2860 C.3 1 UNK -0.0387 7 H 2.7597 1.6246 -0.0407 H 1 UNK 0.0593 8 H1 3.2101 4.2040 1.9897 H 1 UNK 0.0560 9 H2 4.2950 5.1614 1.0651 H 1 UNK 0.0560 10 H3 5.3053 3.2602 2.6754 H 1 UNK 0.0288 11 H4 6.0427 3.4274 1.1643 H 1 UNK 0.0288 12 H5 5.2697 1.1245 0.9989 H 1 UNK 0.0291 13 H6 3.9275 1.3749 2.0091 H 1 UNK 0.0291 14 H7 5.3837 2.4018 -1.2867 H 1 UNK 0.0254 15 H8 3.8924 2.1120 -2.1497 H 1 UNK 0.0254 16 H9 4.6816 0.8019 -1.3049 H 1 UNK 0.0254 @BOND 1 6 1 1 2 1 2 1 3 1 5 1 4 2 3 1 5 3 4 1 6 5 4 1 7 1 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 FDBF07166 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4600 5.4700 0.9590 O.3 1 UNK -0.3670 2 C 3.6710 2.1850 -0.0230 C.3 1 UNK 0.0508 3 O1 3.3990 3.5910 0.0210 O.3 1 UNK -0.3515 4 C1 3.9510 4.1600 1.2190 C.3 1 UNK 0.1562 5 C2 5.1030 3.2070 1.6260 C.3 1 UNK 0.0003 6 C3 4.5010 1.8320 1.2300 C.3 1 UNK -0.0248 7 H 3.7299 6.0562 0.7056 H 1 UNK 0.2125 8 H1 4.2254 1.9479 -0.9069 H 1 UNK 0.0561 9 H2 2.7590 1.6257 -0.0401 H 1 UNK 0.0561 10 H3 3.2172 4.2570 1.9917 H 1 UNK 0.0907 11 H4 5.3053 3.2602 2.6754 H 1 UNK 0.0315 12 H5 6.0427 3.4274 1.1643 H 1 UNK 0.0315 13 H6 5.2697 1.1245 0.9989 H 1 UNK 0.0289 14 H7 3.9275 1.3749 2.0091 H 1 UNK 0.0289 @BOND 1 2 3 1 2 2 6 1 3 3 4 1 4 1 4 1 5 4 5 1 6 6 5 1 7 1 7 1 8 2 8 1 9 2 9 1 10 4 10 1 11 5 11 1 12 5 12 1 13 6 13 1 14 6 14 1 @MOLECULE FDBF07167 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.4470 6.4650 0.7970 C.3 1 UNK 0.0310 2 C1 4.1030 7.8210 0.5240 C.3 1 UNK 0.3875 3 F 4.8690 7.7410 -0.6430 F 1 UNK -0.1711 4 F1 3.1110 8.7950 0.3650 F 1 UNK -0.1711 5 F2 4.9270 8.1650 1.6010 F 1 UNK -0.1711 6 H 2.8167 6.2015 -0.0265 H 1 UNK 0.0316 7 H1 2.8605 6.5258 1.6899 H 1 UNK 0.0316 8 H2 4.2053 5.7199 0.9184 H 1 UNK 0.0316 @BOND 1 3 2 1 2 4 2 1 3 2 1 1 4 2 5 1 5 1 6 1 6 1 7 1 7 1 8 1 @MOLECULE FDBF07168 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4600 5.4700 0.9590 O.3 1 UNK -0.3861 2 C 3.4470 6.4650 0.7970 C.3 1 UNK 0.1392 3 C1 4.1030 7.8210 0.5240 C.3 1 UNK 0.4125 4 F 4.8690 7.7410 -0.6430 F 1 UNK -0.1682 5 F1 3.1110 8.7950 0.3650 F 1 UNK -0.1682 6 F2 4.9270 8.1650 1.6010 F 1 UNK -0.1682 7 H 4.0445 4.6107 1.1320 H 1 UNK 0.2098 8 H1 2.8166 6.2015 -0.0264 H 1 UNK 0.0647 9 H2 2.8605 6.5257 1.6899 H 1 UNK 0.0647 @BOND 1 4 3 1 2 5 3 1 3 3 2 1 4 3 6 1 5 2 1 1 6 1 7 1 7 2 8 1 8 2 9 1 @MOLECULE FDBF07169 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4600 5.4700 0.9590 O.3 1 UNK -0.3670 2 C 3.6710 2.1850 -0.0230 C.3 1 UNK 0.0590 3 O1 3.3990 3.5910 0.0210 O.3 1 UNK -0.3486 4 C1 3.9510 4.1600 1.2190 C.3 1 UNK 0.1566 5 C2 5.1030 3.2070 1.6260 C.3 1 UNK 0.0005 6 C3 4.5010 1.8320 1.2300 C.3 1 UNK -0.0222 7 C4 4.4670 1.8500 -1.2860 C.3 1 UNK -0.0386 8 H 3.7299 6.0562 0.7056 H 1 UNK 0.2125 9 H1 2.7597 1.6246 -0.0407 H 1 UNK 0.0594 10 H2 3.2172 4.2570 1.9917 H 1 UNK 0.0907 11 H3 5.3053 3.2602 2.6754 H 1 UNK 0.0315 12 H4 6.0427 3.4274 1.1643 H 1 UNK 0.0315 13 H5 5.2697 1.1245 0.9989 H 1 UNK 0.0292 14 H6 3.9275 1.3749 2.0091 H 1 UNK 0.0292 15 H7 5.3837 2.4018 -1.2867 H 1 UNK 0.0255 16 H8 3.8924 2.1120 -2.1497 H 1 UNK 0.0255 17 H9 4.6816 0.8019 -1.3049 H 1 UNK 0.0255 @BOND 1 7 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 1 4 1 6 4 5 1 7 6 5 1 8 1 8 1 9 2 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 FDBF07171 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4600 5.4700 0.9590 O.3 1 UNK -0.3545 2 C 3.4470 6.4650 0.7970 C.3 1 UNK 0.0394 3 C1 3.6710 2.1850 -0.0230 C.3 1 UNK 0.0508 4 O1 3.3990 3.5910 0.0210 O.3 1 UNK -0.3513 5 C2 3.9510 4.1600 1.2190 C.3 1 UNK 0.1588 6 C3 5.1030 3.2070 1.6260 C.3 1 UNK 0.0005 7 C4 4.5010 1.8320 1.2300 C.3 1 UNK -0.0248 8 H 3.9054 7.4129 0.6066 H 1 UNK 0.0525 9 H1 2.8604 6.5254 1.6898 H 1 UNK 0.0525 10 H2 2.8168 6.2016 -0.0267 H 1 UNK 0.0525 11 H3 4.2254 1.9479 -0.9069 H 1 UNK 0.0561 12 H4 2.7590 1.6257 -0.0401 H 1 UNK 0.0561 13 H5 3.2172 4.2570 1.9917 H 1 UNK 0.0909 14 H6 5.3053 3.2602 2.6754 H 1 UNK 0.0315 15 H7 6.0427 3.4274 1.1643 H 1 UNK 0.0315 16 H8 5.2697 1.1245 0.9989 H 1 UNK 0.0289 17 H9 3.9275 1.3749 2.0091 H 1 UNK 0.0289 @BOND 1 3 4 1 2 3 7 1 3 4 5 1 4 2 1 1 5 1 5 1 6 5 6 1 7 7 6 1 8 2 8 1 9 2 9 1 10 2 10 1 11 3 11 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 @MOLECULE FDBF07172 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4600 5.4700 0.9590 O.3 1 UNK -0.3545 2 C 3.4470 6.4650 0.7970 C.3 1 UNK 0.0394 3 C1 3.6710 2.1850 -0.0230 C.3 1 UNK 0.0590 4 O1 3.3990 3.5910 0.0210 O.3 1 UNK -0.3484 5 C2 3.9510 4.1600 1.2190 C.3 1 UNK 0.1592 6 C3 5.1030 3.2070 1.6260 C.3 1 UNK 0.0007 7 C4 4.5010 1.8320 1.2300 C.3 1 UNK -0.0222 8 C5 4.4670 1.8500 -1.2860 C.3 1 UNK -0.0386 9 H 3.9054 7.4129 0.6066 H 1 UNK 0.0525 10 H1 2.8604 6.5254 1.6898 H 1 UNK 0.0525 11 H2 2.8168 6.2016 -0.0267 H 1 UNK 0.0525 12 H3 2.7597 1.6246 -0.0407 H 1 UNK 0.0594 13 H4 3.2172 4.2570 1.9917 H 1 UNK 0.0909 14 H5 5.3053 3.2602 2.6754 H 1 UNK 0.0315 15 H6 6.0427 3.4274 1.1643 H 1 UNK 0.0315 16 H7 5.2697 1.1245 0.9989 H 1 UNK 0.0292 17 H8 3.9275 1.3749 2.0091 H 1 UNK 0.0292 18 H9 5.3837 2.4018 -1.2867 H 1 UNK 0.0255 19 H10 3.8924 2.1120 -2.1497 H 1 UNK 0.0255 20 H11 4.6816 0.8019 -1.3049 H 1 UNK 0.0255 @BOND 1 8 3 1 2 3 4 1 3 3 7 1 4 4 5 1 5 2 1 1 6 1 5 1 7 5 6 1 8 7 6 1 9 2 9 1 10 2 10 1 11 2 11 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 8 20 1 @MOLECULE FDBF07173 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4600 5.4700 0.9590 O.3 1 UNK -0.3425 2 C 3.4470 6.4650 0.7970 C.3 1 UNK 0.1456 3 C1 3.6710 2.1850 -0.0230 C.3 1 UNK 0.0508 4 O1 3.3990 3.5910 0.0210 O.3 1 UNK -0.3513 5 C2 3.9510 4.1600 1.2190 C.3 1 UNK 0.1596 6 C3 5.1030 3.2070 1.6260 C.3 1 UNK 0.0005 7 C4 4.5010 1.8320 1.2300 C.3 1 UNK -0.0248 8 C5 4.1030 7.8210 0.5240 C.3 1 UNK 0.4129 9 F 4.8690 7.7410 -0.6430 F 1 UNK -0.1682 10 F1 3.1110 8.7950 0.3650 F 1 UNK -0.1682 11 F2 4.9270 8.1650 1.6010 F 1 UNK -0.1682 12 H 2.8166 6.2015 -0.0264 H 1 UNK 0.0651 13 H1 2.8605 6.5257 1.6899 H 1 UNK 0.0651 14 H2 4.2254 1.9479 -0.9069 H 1 UNK 0.0561 15 H3 2.7590 1.6257 -0.0401 H 1 UNK 0.0561 16 H4 3.2172 4.2570 1.9917 H 1 UNK 0.0909 17 H5 5.3053 3.2602 2.6754 H 1 UNK 0.0315 18 H6 6.0427 3.4274 1.1643 H 1 UNK 0.0315 19 H7 5.2697 1.1245 0.9989 H 1 UNK 0.0289 20 H8 3.9275 1.3749 2.0091 H 1 UNK 0.0289 @BOND 1 9 8 1 2 3 4 1 3 3 7 1 4 4 5 1 5 10 8 1 6 8 2 1 7 8 11 1 8 2 1 1 9 1 5 1 10 5 6 1 11 7 6 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 6 18 1 19 7 19 1 20 7 20 1 @MOLECULE FDBF07175 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.4600 5.4700 0.9590 O.3 1 UNK -0.3424 2 C 3.4470 6.4650 0.7970 C.3 1 UNK 0.1456 3 C1 3.6710 2.1850 -0.0230 C.3 1 UNK 0.0590 4 O1 3.3990 3.5910 0.0210 O.3 1 UNK -0.3484 5 C2 3.9510 4.1600 1.2190 C.3 1 UNK 0.1599 6 C3 5.1030 3.2070 1.6260 C.3 1 UNK 0.0007 7 C4 4.5010 1.8320 1.2300 C.3 1 UNK -0.0222 8 C5 4.1030 7.8210 0.5240 C.3 1 UNK 0.4129 9 F 4.8690 7.7410 -0.6430 F 1 UNK -0.1682 10 F1 3.1110 8.7950 0.3650 F 1 UNK -0.1682 11 F2 4.9270 8.1650 1.6010 F 1 UNK -0.1682 12 C6 4.4670 1.8500 -1.2860 C.3 1 UNK -0.0386 13 H 2.8166 6.2015 -0.0264 H 1 UNK 0.0651 14 H1 2.8605 6.5257 1.6899 H 1 UNK 0.0651 15 H2 2.7597 1.6246 -0.0407 H 1 UNK 0.0594 16 H3 3.2172 4.2570 1.9917 H 1 UNK 0.0909 17 H4 5.3053 3.2602 2.6754 H 1 UNK 0.0315 18 H5 6.0427 3.4274 1.1643 H 1 UNK 0.0315 19 H6 5.2697 1.1245 0.9989 H 1 UNK 0.0292 20 H7 3.9275 1.3749 2.0091 H 1 UNK 0.0292 21 H8 5.3837 2.4018 -1.2867 H 1 UNK 0.0255 22 H9 3.8924 2.1120 -2.1497 H 1 UNK 0.0255 23 H10 4.6816 0.8019 -1.3049 H 1 UNK 0.0255 @BOND 1 12 3 1 2 9 8 1 3 3 4 1 4 3 7 1 5 4 5 1 6 10 8 1 7 8 2 1 8 8 11 1 9 2 1 1 10 1 5 1 11 5 6 1 12 7 6 1 13 2 13 1 14 2 14 1 15 3 15 1 16 5 16 1 17 6 17 1 18 6 18 1 19 7 19 1 20 7 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF07177 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6710 2.1850 -0.0230 C.3 1 UNK 0.0477 2 O 3.3990 3.5910 0.0210 O.3 1 UNK -0.3798 3 C1 3.9510 4.1600 1.2190 C.3 1 UNK 0.0477 4 C2 5.1030 3.2070 1.6260 C.3 1 UNK -0.0274 5 C3 4.5010 1.8320 1.2300 C.3 1 UNK -0.0274 6 H 4.2254 1.9479 -0.9069 H 1 UNK 0.0560 7 H1 2.7590 1.6257 -0.0401 H 1 UNK 0.0560 8 H2 3.2101 4.2040 1.9897 H 1 UNK 0.0560 9 H3 4.2950 5.1614 1.0651 H 1 UNK 0.0560 10 H4 5.3053 3.2602 2.6754 H 1 UNK 0.0288 11 H5 6.0427 3.4274 1.1643 H 1 UNK 0.0288 12 H6 5.2697 1.1245 0.9989 H 1 UNK 0.0288 13 H7 3.9275 1.3749 2.0091 H 1 UNK 0.0288 @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 3 8 1 9 3 9 1 10 4 10 1 11 4 11 1 12 5 12 1 13 5 13 1 @MOLECULE FDBF07178 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0160 1.3490 0.0090 C.ar 1 UNK -0.0232 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.0927 3 O 1.2730 -0.4240 -0.0120 O.2 1 UNK -0.4603 4 C2 2.0990 0.6440 -0.0150 C.ar 1 UNK 0.1666 5 C3 1.3160 1.7820 -0.0010 C.ar 1 UNK -0.0133 6 C4 3.5110 0.6050 -0.0280 C.2 1 UNK 0.1851 7 O1 4.0890 -0.4630 -0.0390 O.2 1 UNK -0.2924 8 H -0.8549 1.9499 0.0197 H 1 UNK 0.0649 9 H1 -0.8304 -0.6141 0.0067 H 1 UNK 0.1029 10 H2 1.6474 2.7593 0.0016 H 1 UNK 0.0656 11 H3 4.0514 1.4842 -0.0281 H 1 UNK 0.1114 @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 6 7 2 8 1 8 1 9 2 9 1 10 5 10 1 11 6 11 1 @MOLECULE FDBF07179 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4990 -4.5930 -0.0080 C.3 1 UNK 0.0229 2 C1 -3.1590 -5.4180 1.2350 C.3 1 UNK -0.0345 3 C2 -3.9830 -6.7080 1.2310 C.3 1 UNK -0.0514 4 C3 -3.6550 -7.5190 -0.0240 C.3 1 UNK -0.0529 5 C4 -3.9940 -6.6940 -1.2670 C.3 1 UNK -0.0514 6 C5 -3.1710 -5.4040 -1.2640 C.3 1 UNK -0.0345 7 C6 -1.3640 -3.4180 -0.0110 C.2 1 UNK 0.2002 8 O -0.8040 -4.4970 -0.0200 O.2 1 UNK -0.2795 9 N -2.7110 -3.3580 -0.0050 N.am 1 UNK -0.3150 10 H -4.5413 -4.3512 -0.0014 H 1 UNK 0.0498 11 H1 -3.3879 -4.8511 2.1131 H 1 UNK 0.0283 12 H2 -2.1167 -5.6600 1.2289 H 1 UNK 0.0283 13 H3 -3.7464 -7.2850 2.1004 H 1 UNK 0.0266 14 H4 -5.0251 -6.4655 1.2365 H 1 UNK 0.0266 15 H5 -2.6128 -7.7612 -0.0299 H 1 UNK 0.0265 16 H6 -4.2306 -8.4210 -0.0265 H 1 UNK 0.0265 17 H7 -3.7646 -7.2612 -2.1448 H 1 UNK 0.0266 18 H8 -5.0362 -6.4518 -1.2606 H 1 UNK 0.0266 19 H9 -3.4087 -4.8272 -2.1333 H 1 UNK 0.0283 20 H10 -2.1287 -5.6457 -1.2706 H 1 UNK 0.0283 21 H11 -0.8086 -2.5482 -0.0080 H 1 UNK 0.1251 22 H12 -3.1649 -2.4844 0.0014 H 1 UNK 0.1487 @BOND 1 5 6 1 2 5 4 1 3 6 1 1 4 4 3 1 5 8 7 2 6 7 9 am 7 1 9 1 8 1 2 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 9 22 1 @MOLECULE FDBF07180 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3640 -2.1020 0.0050 O.3 1 UNK -0.2834 2 C -3.6380 -1.5790 -1.2960 C.3 1 UNK 0.0622 3 C1 -1.3640 -3.4180 -0.0110 C.2 1 UNK 0.2226 4 O1 -0.8040 -4.4970 -0.0200 O.2 1 UNK -0.2775 5 N -2.7110 -3.3580 -0.0050 N.am 1 UNK -0.1975 6 H -4.1296 -0.6331 -1.2039 H 1 UNK 0.0547 7 H1 -4.2699 -2.2591 -1.8280 H 1 UNK 0.0547 8 H2 -2.7196 -1.4531 -1.8305 H 1 UNK 0.0547 9 H3 -0.8086 -2.5482 -0.0080 H 1 UNK 0.1272 10 H4 -3.2406 -4.1879 -0.0076 H 1 UNK 0.1822 @BOND 1 2 1 1 2 4 3 2 3 3 5 am 4 5 1 1 5 2 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 5 10 1 @MOLECULE FDBF07181 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3640 -2.1020 0.0050 O.3 1 UNK -0.2829 2 C -3.6380 -1.5790 -1.2960 C.3 1 UNK 0.0622 3 C1 -1.3640 -3.4180 -0.0110 C.2 1 UNK 0.2700 4 O1 -0.8040 -4.4970 -0.0200 O.2 1 UNK -0.2680 5 N -2.7110 -3.3580 -0.0050 N.am 1 UNK -0.1908 6 C2 -0.0180 1.5030 0.0100 C.3 1 UNK -0.0063 7 C3 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.1029 8 O2 1.1060 -0.7670 -0.0130 O.2 1 UNK -0.4644 9 C4 0.7880 -2.0660 -0.0140 C.ar 1 UNK 0.1143 10 C5 -0.5710 -2.1760 -0.0080 C.ar 1 UNK 0.0795 11 C6 -1.0810 -0.7970 0.0030 C.ar 1 UNK -0.0085 12 C7 1.7660 -3.2120 -0.0260 C.3 1 UNK -0.0056 13 H -4.1296 -0.6331 -1.2039 H 1 UNK 0.0547 14 H1 -4.2699 -2.2591 -1.8280 H 1 UNK 0.0547 15 H2 -2.7196 -1.4531 -1.8305 H 1 UNK 0.0547 16 H3 -3.2406 -4.1879 -0.0076 H 1 UNK 0.1828 17 H4 0.9860 1.8730 0.0072 H 1 UNK 0.0308 18 H5 -0.5229 1.8483 0.8879 H 1 UNK 0.0308 19 H6 -0.5312 1.8575 -0.8594 H 1 UNK 0.0308 20 H7 -2.0692 -0.4997 0.0100 H 1 UNK 0.0659 21 H8 2.7649 -2.8284 -0.0285 H 1 UNK 0.0308 22 H9 1.6095 -3.8052 -0.9026 H 1 UNK 0.0308 23 H10 1.6181 -3.8162 0.8446 H 1 UNK 0.0308 @BOND 1 2 1 1 2 12 9 1 3 4 3 2 4 9 8 ar 5 9 10 ar 6 8 7 ar 7 3 10 1 8 3 5 am 9 10 11 ar 10 5 1 1 11 7 11 ar 12 7 6 1 13 2 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 11 20 1 21 12 21 1 22 12 22 1 23 12 23 1 @MOLECULE FDBF07182 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.3640 -2.1020 0.0050 O.3 1 UNK -0.2804 2 C -3.6380 -1.5790 -1.2960 C.3 1 UNK 0.0624 3 C1 -3.4990 -4.5930 -0.0080 C.3 1 UNK 0.0528 4 C2 -3.1590 -5.4180 1.2350 C.3 1 UNK -0.0320 5 C3 -3.9830 -6.7080 1.2310 C.3 1 UNK -0.0513 6 C4 -3.6550 -7.5190 -0.0240 C.3 1 UNK -0.0529 7 C5 -3.9940 -6.6940 -1.2670 C.3 1 UNK -0.0513 8 C6 -3.1710 -5.4040 -1.2640 C.3 1 UNK -0.0320 9 C7 -1.3640 -3.4180 -0.0110 C.2 1 UNK 0.2255 10 O1 -0.8040 -4.4970 -0.0200 O.2 1 UNK -0.2772 11 N -2.7110 -3.3580 -0.0050 N.am 1 UNK -0.1807 12 H -4.1296 -0.6331 -1.2039 H 1 UNK 0.0547 13 H1 -4.2699 -2.2591 -1.8280 H 1 UNK 0.0547 14 H2 -2.7196 -1.4531 -1.8305 H 1 UNK 0.0547 15 H3 -4.5413 -4.3512 -0.0014 H 1 UNK 0.0525 16 H4 -3.3879 -4.8511 2.1131 H 1 UNK 0.0284 17 H5 -2.1167 -5.6600 1.2289 H 1 UNK 0.0284 18 H6 -3.7464 -7.2850 2.1004 H 1 UNK 0.0266 19 H7 -5.0251 -6.4655 1.2365 H 1 UNK 0.0266 20 H8 -2.6128 -7.7612 -0.0299 H 1 UNK 0.0265 21 H9 -4.2306 -8.4210 -0.0265 H 1 UNK 0.0265 22 H10 -3.7646 -7.2612 -2.1448 H 1 UNK 0.0266 23 H11 -5.0362 -6.4518 -1.2606 H 1 UNK 0.0266 24 H12 -3.4087 -4.8272 -2.1333 H 1 UNK 0.0284 25 H13 -2.1287 -5.6457 -1.2706 H 1 UNK 0.0284 26 H14 -0.8086 -2.5482 -0.0080 H 1 UNK 0.1274 @BOND 1 2 1 1 2 7 8 1 3 7 6 1 4 8 3 1 5 6 5 1 6 10 9 2 7 9 11 am 8 3 11 1 9 3 4 1 10 11 1 1 11 5 4 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 8 25 1 26 9 26 1 @MOLECULE FDBF07183 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0064 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.1022 3 O 1.1060 -0.7670 -0.0130 O.2 1 UNK -0.4651 4 C2 0.7880 -2.0660 -0.0140 C.ar 1 UNK 0.1022 5 C3 -0.5710 -2.1760 -0.0080 C.ar 1 UNK -0.0207 6 C4 -1.0810 -0.7970 0.0030 C.ar 1 UNK -0.0207 7 C5 1.7660 -3.2120 -0.0260 C.3 1 UNK -0.0064 8 H 0.9860 1.8730 0.0072 H 1 UNK 0.0308 9 H1 -0.5229 1.8483 0.8879 H 1 UNK 0.0308 10 H2 -0.5312 1.8575 -0.8594 H 1 UNK 0.0308 11 H3 -1.1261 -3.0460 -0.0106 H 1 UNK 0.0652 12 H4 -2.0692 -0.4997 0.0100 H 1 UNK 0.0652 13 H5 2.7649 -2.8284 -0.0285 H 1 UNK 0.0308 14 H6 1.6095 -3.8052 -0.9026 H 1 UNK 0.0308 15 H7 1.6181 -3.8162 0.8446 H 1 UNK 0.0308 @BOND 1 1 2 1 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 1 8 1 9 1 9 1 10 1 10 1 11 5 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 7 15 1 @MOLECULE FDBF07184 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 N 2.4810 -4.3680 -3.5190 N.2 1 UNK -0.2632 2 C 3.3250 -5.2690 -3.0860 C.2 1 UNK -0.0082 3 C1 2.5490 -2.1210 -4.3780 C.ar 1 UNK -0.0363 4 C2 2.8570 -3.4940 -4.4950 C.ar 1 UNK 0.0632 5 C3 3.5410 -3.9510 -5.6230 C.ar 1 UNK -0.0363 6 C4 3.9200 -3.0620 -6.6070 C.ar 1 UNK -0.0598 7 C5 3.6220 -1.7130 -6.4900 C.ar 1 UNK -0.0616 8 C6 2.9420 -1.2400 -5.3870 C.ar 1 UNK -0.0598 9 H 3.0396 -5.9304 -2.3470 H 1 UNK 0.0745 10 H1 4.2761 -5.3183 -3.4834 H 1 UNK 0.0745 11 H2 2.0372 -1.7714 -3.5528 H 1 UNK 0.0639 12 H3 3.7630 -4.9541 -5.7205 H 1 UNK 0.0639 13 H4 4.4294 -3.4036 -7.4369 H 1 UNK 0.0618 14 H5 3.9110 -1.0581 -7.2334 H 1 UNK 0.0618 15 H6 2.7237 -0.2345 -5.3077 H 1 UNK 0.0618 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 5 4 ar 5 8 3 ar 6 4 3 ar 7 4 1 1 8 1 2 2 9 2 9 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 @MOLECULE FDBF07185 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9020 -6.2460 -2.1490 C.ar 1 UNK 0.1450 2 O 1.6640 -6.3590 -1.6240 O.2 1 UNK -0.4620 3 C1 1.6330 -7.3990 -0.7770 C.ar 1 UNK 0.0926 4 C2 2.8560 -7.9690 -0.7350 C.ar 1 UNK -0.0233 5 C3 3.6830 -7.2440 -1.6080 C.ar 1 UNK -0.0150 6 N 2.4810 -4.3680 -3.5190 N.2 1 UNK -0.3038 7 C4 3.3250 -5.2690 -3.0860 C.2 1 UNK 0.0610 8 H 0.8072 -7.7127 -0.2435 H 1 UNK 0.1029 9 H1 3.1317 -8.7854 -0.1671 H 1 UNK 0.0649 10 H2 4.6799 -7.4234 -1.8056 H 1 UNK 0.0656 11 H3 2.7753 -3.6901 -4.1694 H 1 UNK 0.1861 12 H4 4.2992 -5.2688 -3.4265 H 1 UNK 0.0860 @BOND 1 6 7 2 2 7 1 1 3 1 2 ar 4 1 5 ar 5 2 3 ar 6 5 4 ar 7 3 4 ar 8 3 8 1 9 4 9 1 10 5 10 1 11 6 11 1 12 7 12 1 @MOLECULE FDBF07186 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -11.3360 -14.9500 0.0300 C.3 1 UNK -0.0065 2 C1 -11.3150 -16.4560 0.0220 C.ar 1 UNK 0.1039 3 N -12.4520 -17.2080 0.0290 N.ar 1 UNK -0.3485 4 C2 -12.0670 -18.6300 0.0130 C.ar 1 UNK 0.0213 5 C3 -10.5260 -18.5740 0.0070 C.ar 1 UNK 0.0455 6 N1 -10.2270 -17.1350 0.0130 N.ar 1 UNK -0.2411 7 H -10.3323 -14.5793 0.0223 H 1 UNK 0.0307 8 H1 -11.8369 -14.6050 0.9103 H 1 UNK 0.0307 9 H2 -11.8537 -14.5959 -0.8369 H 1 UNK 0.0307 10 H3 -13.3730 -16.8603 0.0424 H 1 UNK 0.1665 11 H4 -12.6792 -19.4608 0.0072 H 1 UNK 0.0823 12 H5 -9.8603 -19.3626 0.0003 H 1 UNK 0.0845 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 6 2 ar 5 2 3 ar 6 2 1 1 7 1 7 1 8 1 8 1 9 1 9 1 10 3 10 1 11 4 11 1 12 5 12 1 @MOLECULE FDBF07187 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -9.9000 -14.4200 0.0190 C.3 1 UNK -0.0584 2 C1 -11.3360 -14.9500 0.0300 C.3 1 UNK 0.0026 3 C2 -11.3150 -16.4560 0.0220 C.ar 1 UNK 0.1068 4 N -12.4520 -17.2080 0.0290 N.ar 1 UNK -0.3483 5 C3 -12.0670 -18.6300 0.0130 C.ar 1 UNK 0.0213 6 C4 -10.5260 -18.5740 0.0070 C.ar 1 UNK 0.0455 7 N1 -10.2270 -17.1350 0.0130 N.ar 1 UNK -0.2408 8 H -9.9146 -13.3501 0.0247 H 1 UNK 0.0234 9 H1 -9.3991 -14.7652 -0.8613 H 1 UNK 0.0234 10 H2 -9.3824 -14.7742 0.8859 H 1 UNK 0.0234 11 H3 -11.8536 -14.5958 -0.8369 H 1 UNK 0.0340 12 H4 -11.8370 -14.6048 0.9102 H 1 UNK 0.0340 13 H5 -13.3730 -16.8603 0.0424 H 1 UNK 0.1665 14 H6 -12.6792 -19.4608 0.0072 H 1 UNK 0.0823 15 H7 -9.8603 -19.3626 0.0003 H 1 UNK 0.0845 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 3 ar 5 1 2 1 6 3 4 ar 7 3 2 1 8 1 8 1 9 1 9 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 @MOLECULE FDBF07188 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -9.9000 -14.4200 0.0190 C.3 1 UNK -0.0491 2 C1 -11.3360 -14.9500 0.0300 C.3 1 UNK 0.0051 3 C2 -11.3150 -16.4560 0.0220 C.ar 1 UNK 0.1070 4 N -12.4520 -17.2080 0.0290 N.ar 1 UNK -0.3483 5 C3 -12.0670 -18.6300 0.0130 C.ar 1 UNK 0.0213 6 C4 -10.5260 -18.5740 0.0070 C.ar 1 UNK 0.0455 7 N1 -10.2270 -17.1350 0.0130 N.ar 1 UNK -0.2408 8 C5 -9.9210 -12.8900 0.0280 C.3 1 UNK -0.0649 9 H -9.3822 -14.7747 0.8856 H 1 UNK 0.0267 10 H1 -9.3993 -14.7647 -0.8616 H 1 UNK 0.0267 11 H2 -11.8536 -14.5958 -0.8369 H 1 UNK 0.0343 12 H3 -11.8370 -14.6048 0.9102 H 1 UNK 0.0343 13 H4 -13.3730 -16.8603 0.0424 H 1 UNK 0.1665 14 H5 -12.6792 -19.4608 0.0072 H 1 UNK 0.0823 15 H6 -9.8603 -19.3626 0.0003 H 1 UNK 0.0845 16 H7 -10.4217 -12.5453 0.9086 H 1 UNK 0.0230 17 H8 -10.4388 -12.5353 -0.8386 H 1 UNK 0.0230 18 H9 -8.9172 -12.5195 0.0203 H 1 UNK 0.0230 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 3 ar 5 1 8 1 6 1 2 1 7 3 4 ar 8 3 2 1 9 1 9 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 8 16 1 17 8 17 1 18 8 18 1 @MOLECULE FDBF07189 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -9.9000 -14.4200 0.0190 C.3 1 UNK -0.0465 2 C1 -11.3360 -14.9500 0.0300 C.3 1 UNK 0.0054 3 C2 -11.3150 -16.4560 0.0220 C.ar 1 UNK 0.1070 4 N -12.4520 -17.2080 0.0290 N.ar 1 UNK -0.3483 5 C3 -12.0670 -18.6300 0.0130 C.ar 1 UNK 0.0213 6 C4 -10.5260 -18.5740 0.0070 C.ar 1 UNK 0.0455 7 N1 -10.2270 -17.1350 0.0130 N.ar 1 UNK -0.2408 8 C5 -8.4860 -12.3610 0.0170 C.3 1 UNK -0.0653 9 C6 -9.9210 -12.8900 0.0280 C.3 1 UNK -0.0555 10 H -9.3822 -14.7747 0.8856 H 1 UNK 0.0269 11 H1 -9.3993 -14.7647 -0.8616 H 1 UNK 0.0269 12 H2 -11.8536 -14.5958 -0.8369 H 1 UNK 0.0343 13 H3 -11.8370 -14.6048 0.9102 H 1 UNK 0.0343 14 H4 -13.3730 -16.8603 0.0424 H 1 UNK 0.1665 15 H5 -12.6792 -19.4608 0.0072 H 1 UNK 0.0823 16 H6 -9.8603 -19.3626 0.0003 H 1 UNK 0.0845 17 H7 -8.5002 -11.2911 0.0233 H 1 UNK 0.0230 18 H8 -7.9855 -12.7059 -0.8636 H 1 UNK 0.0230 19 H9 -7.9684 -12.7159 0.8836 H 1 UNK 0.0230 20 H10 -10.4387 -12.5352 -0.8386 H 1 UNK 0.0263 21 H11 -10.4218 -12.5451 0.9084 H 1 UNK 0.0263 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 3 ar 5 8 9 1 6 1 9 1 7 1 2 1 8 3 4 ar 9 3 2 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 8 17 1 18 8 18 1 19 8 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF07190 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C -11.3150 -16.4560 0.0220 C.ar 1 UNK 0.0933 2 N -12.4520 -17.2080 0.0290 N.ar 1 UNK -0.3508 3 C1 -12.0670 -18.6300 0.0130 C.ar 1 UNK 0.0210 4 C2 -10.5260 -18.5740 0.0070 C.ar 1 UNK 0.0452 5 N1 -10.2270 -17.1350 0.0130 N.ar 1 UNK -0.2443 6 H -11.3286 -15.4241 0.0238 H 1 UNK 0.1026 7 H1 -13.3730 -16.8603 0.0424 H 1 UNK 0.1662 8 H2 -12.6792 -19.4608 0.0072 H 1 UNK 0.0822 9 H3 -9.8603 -19.3626 0.0003 H 1 UNK 0.0845 @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 4 9 1 @MOLECULE FDBF07191 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0160 1.3270 0.0090 C.2 1 UNK -0.0970 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0465 3 C2 1.2840 -0.7210 -0.0140 C.2 1 UNK 0.0640 4 O 2.3290 -0.0990 -0.0210 O.co2 1 UNK -0.5453 5 O1 1.3030 -2.0690 -0.0210 O.co2 1 UNK -0.5453 6 H -0.9166 1.8308 0.0202 H 1 UNK 0.0535 7 H1 0.8706 1.8551 0.0032 H 1 UNK 0.0535 8 H2 -0.8846 -0.5321 0.0078 H 1 UNK 0.0629 @BOND 1 1 2 2 2 2 3 1 3 3 4 ar 4 3 5 ar 5 1 6 1 6 1 7 1 7 2 8 1 @MOLECULE FDBF07193 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2820 -2.0510 -0.2610 C.3 1 UNK -0.0271 2 C1 -2.6790 -2.6650 -0.1440 C.3 1 UNK 0.0524 3 O -3.2240 -2.3660 1.1420 O.3 1 UNK -0.3921 4 C2 -3.5850 -2.0800 -1.2300 C.3 1 UNK -0.0389 5 C3 2.0080 -2.8450 1.5750 C.3 1 UNK -0.0653 6 C4 1.0750 -2.1840 0.5580 C.3 1 UNK -0.0558 7 C5 -0.3480 -2.7110 0.7550 C.3 1 UNK -0.0510 8 H -1.3366 -1.0005 -0.0653 H 1 UNK 0.0290 9 H1 -0.9039 -2.2106 -1.2492 H 1 UNK 0.0290 10 H2 -2.6141 -3.7260 -0.2662 H 1 UNK 0.0590 11 H3 -3.2828 -1.4041 1.2526 H 1 UNK 0.2098 12 H4 -3.6495 -1.0190 -1.1073 H 1 UNK 0.0254 13 H5 -4.5620 -2.5085 -1.1484 H 1 UNK 0.0254 14 H6 -3.1769 -2.3035 -2.1935 H 1 UNK 0.0254 15 H7 3.0033 -2.4769 1.4378 H 1 UNK 0.0230 16 H8 1.9971 -3.9054 1.4325 H 1 UNK 0.0230 17 H9 1.6760 -2.6149 2.5658 H 1 UNK 0.0230 18 H10 1.0857 -1.1236 0.7004 H 1 UNK 0.0263 19 H11 1.4068 -2.4136 -0.4330 H 1 UNK 0.0263 20 H12 -0.3584 -3.7714 0.6126 H 1 UNK 0.0266 21 H13 -0.6794 -2.4807 1.7460 H 1 UNK 0.0266 @BOND 1 4 2 1 2 1 2 1 3 1 7 1 4 2 3 1 5 6 7 1 6 6 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 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 FDBF07196 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1480 1.7820 0.1310 C.3 1 UNK -0.0530 2 C1 -0.2570 0.2960 0.2060 C.3 1 UNK -0.0507 3 C2 0.0390 -0.2940 1.5030 C.3 1 UNK -0.0269 4 C3 1.5470 -0.2770 1.8270 C.3 1 UNK 0.0553 5 C4 1.9150 1.0980 2.3160 C.3 1 UNK -0.0269 6 C5 2.4390 2.0040 1.1860 C.3 1 UNK -0.0507 7 C6 1.6300 1.8630 -0.1170 C.3 1 UNK -0.0530 8 O 2.2950 -0.5840 0.6490 O.3 1 UNK -0.3918 9 H -0.0902 2.2677 1.0542 H 1 UNK 0.0265 10 H1 -0.3826 2.2662 -0.6620 H 1 UNK 0.0265 11 H2 0.2771 -0.2443 -0.5474 H 1 UNK 0.0266 12 H3 -1.3146 0.2376 0.0543 H 1 UNK 0.0266 13 H4 -0.3013 -1.3084 1.5046 H 1 UNK 0.0290 14 H5 -0.4611 0.2888 2.2481 H 1 UNK 0.0290 15 H6 1.7690 -1.0054 2.5787 H 1 UNK 0.0593 16 H7 2.6762 1.0047 3.0622 H 1 UNK 0.0290 17 H8 1.0299 1.5504 2.7121 H 1 UNK 0.0290 18 H9 3.4577 1.7455 0.9854 H 1 UNK 0.0266 19 H10 2.3437 3.0174 1.5158 H 1 UNK 0.0266 20 H11 1.8282 2.7118 -0.7376 H 1 UNK 0.0265 21 H12 1.9309 0.9514 -0.5896 H 1 UNK 0.0265 22 H13 2.0996 0.0720 -0.0382 H 1 UNK 0.2098 @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 8 1 7 5 6 1 8 6 7 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 FDBF07197 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.3190 -3.4430 6.5000 C.ar 1 UNK -0.0612 2 C1 -2.3560 -4.4030 6.5240 C.ar 1 UNK -0.0540 3 C2 -1.2170 -4.2680 5.7110 C.ar 1 UNK -0.0161 4 C3 -1.0920 -3.1290 4.8750 C.ar 1 UNK 0.0065 5 C4 -2.1080 -2.1580 4.8780 C.ar 1 UNK -0.0522 6 C5 -3.1960 -2.3230 5.6790 C.ar 1 UNK -0.0611 7 C6 0.0460 -2.9930 4.0620 C.ar 1 UNK 0.0883 8 C7 1.0090 -3.9550 4.0860 C.ar 1 UNK -0.0367 9 C8 0.8860 -5.0740 4.9070 C.ar 1 UNK -0.0594 10 C9 -0.2020 -5.2390 5.7080 C.ar 1 UNK -0.0539 11 S 0.2230 -1.5870 3.0150 S.3 1 UNK -0.0678 12 O -1.0930 -1.1690 2.6780 O.3 1 UNK -0.2765 13 O1 1.1710 -0.7360 3.6440 O.3 1 UNK -0.2765 14 H -4.1534 -3.5451 7.0986 H 1 UNK 0.0618 15 H1 -2.4609 -5.2270 7.1364 H 1 UNK 0.0624 16 H2 -2.0295 -1.3237 4.2756 H 1 UNK 0.0624 17 H3 -3.9408 -1.6086 5.6786 H 1 UNK 0.0618 18 H4 1.8431 -3.8538 3.4868 H 1 UNK 0.0637 19 H5 1.6309 -5.7883 4.9078 H 1 UNK 0.0618 20 H6 -0.2808 -6.0734 6.3102 H 1 UNK 0.0624 21 H7 -1.0472 -0.3923 2.0987 H 1 UNK 0.2421 22 H8 1.3032 0.0573 3.1018 H 1 UNK 0.2421 @BOND 1 12 11 1 2 11 13 1 3 11 7 1 4 7 8 ar 5 7 4 ar 6 8 9 ar 7 4 5 ar 8 4 3 ar 9 5 6 ar 10 9 10 ar 11 6 1 ar 12 10 3 ar 13 3 2 ar 14 1 2 ar 15 1 14 1 16 2 15 1 17 5 16 1 18 6 17 1 19 8 18 1 20 9 19 1 21 10 20 1 22 12 21 1 23 13 22 1 @MOLECULE FDBF07198 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2270 -3.8060 3.2110 C.3 1 UNK -0.0379 2 C1 -3.3190 -3.4430 6.5000 C.ar 1 UNK -0.0612 3 C2 -2.3560 -4.4030 6.5240 C.ar 1 UNK -0.0540 4 C3 -1.2170 -4.2680 5.7110 C.ar 1 UNK -0.0161 5 C4 -1.0920 -3.1290 4.8750 C.ar 1 UNK 0.0068 6 C5 -2.1080 -2.1580 4.8780 C.ar 1 UNK -0.0522 7 C6 -3.1960 -2.3230 5.6790 C.ar 1 UNK -0.0611 8 C7 0.0460 -2.9930 4.0620 C.ar 1 UNK 0.0911 9 C8 1.0090 -3.9550 4.0860 C.ar 1 UNK -0.0254 10 C9 0.8860 -5.0740 4.9070 C.ar 1 UNK -0.0565 11 C10 -0.2020 -5.2390 5.7080 C.ar 1 UNK -0.0537 12 S 0.2230 -1.5870 3.0150 S.3 1 UNK -0.0676 13 O -1.0930 -1.1690 2.6780 O.3 1 UNK -0.2764 14 O1 1.1710 -0.7360 3.6440 O.3 1 UNK -0.2764 15 H 2.1558 -2.8961 2.6525 H 1 UNK 0.0278 16 H1 2.2853 -4.6347 2.5367 H 1 UNK 0.0278 17 H2 3.1047 -3.7814 3.8226 H 1 UNK 0.0278 18 H3 -4.1534 -3.5451 7.0986 H 1 UNK 0.0618 19 H4 -2.4609 -5.2270 7.1364 H 1 UNK 0.0624 20 H5 -2.0295 -1.3237 4.2756 H 1 UNK 0.0624 21 H6 -3.9408 -1.6086 5.6786 H 1 UNK 0.0618 22 H7 1.6309 -5.7883 4.9078 H 1 UNK 0.0621 23 H8 -0.2808 -6.0734 6.3102 H 1 UNK 0.0624 24 H9 -1.0472 -0.3923 2.0987 H 1 UNK 0.2421 25 H10 1.3032 0.0573 3.1018 H 1 UNK 0.2421 @BOND 1 13 12 1 2 12 14 1 3 12 8 1 4 1 9 1 5 8 9 ar 6 8 5 ar 7 9 10 ar 8 5 6 ar 9 5 4 ar 10 6 7 ar 11 10 11 ar 12 7 2 ar 13 11 4 ar 14 4 3 ar 15 2 3 ar 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 7 21 1 23 10 22 1 24 11 23 1 25 13 24 1 26 14 25 1 @MOLECULE FDBF07200 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9610 -2.5430 3.5820 C.ar 1 UNK -0.0372 2 C1 3.1170 -1.5360 2.6310 C.ar 1 UNK -0.0594 3 C2 3.7690 -0.3810 2.9360 C.ar 1 UNK -0.0539 4 C3 4.3030 -0.2020 4.2230 C.ar 1 UNK -0.0161 5 C4 4.1490 -1.2280 5.1880 C.ar 1 UNK 0.0060 6 C5 3.4650 -2.4050 4.8390 C.ar 1 UNK 0.0843 7 C6 4.6840 -1.0490 6.4750 C.ar 1 UNK -0.0522 8 C7 5.3410 0.1030 6.7770 C.ar 1 UNK -0.0611 9 C8 5.4930 1.1130 5.8280 C.ar 1 UNK -0.0612 10 C9 4.9880 0.9750 4.5720 C.ar 1 UNK -0.0540 11 S 3.2600 -3.6940 6.0220 S.3 1 UNK -0.0506 12 O 4.3770 -3.6170 6.8970 O.3 1 UNK -0.7201 13 O1 1.9140 -3.6170 6.4710 O.2 1 UNK -0.1803 14 O2 3.3890 -5.0150 5.2760 O.2 1 UNK -0.1803 15 H 2.4556 -3.4066 3.3293 H 1 UNK 0.0636 16 H1 2.7327 -1.6681 1.6824 H 1 UNK 0.0618 17 H2 3.8707 0.3601 2.2250 H 1 UNK 0.0624 18 H3 4.5789 -1.7880 7.1876 H 1 UNK 0.0624 19 H4 5.7330 0.2314 7.7230 H 1 UNK 0.0618 20 H5 5.9958 1.9778 6.0818 H 1 UNK 0.0618 21 H6 5.1072 1.7305 3.8792 H 1 UNK 0.0624 @BOND 1 2 3 ar 2 2 1 ar 3 3 4 ar 4 1 6 ar 5 4 10 ar 6 4 5 ar 7 10 9 ar 8 6 5 ar 9 6 11 1 10 5 7 ar 11 14 11 2 12 9 8 ar 13 11 13 2 14 11 12 1 15 7 8 ar 16 1 15 1 17 2 16 1 18 3 17 1 19 7 18 1 20 8 19 1 21 9 20 1 22 10 21 1 @MOLECULE FDBF07201 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2270 -3.8060 3.2110 C.3 1 UNK -0.0379 2 C1 -3.3190 -3.4430 6.5000 C.ar 1 UNK -0.0612 3 C2 -2.3560 -4.4030 6.5240 C.ar 1 UNK -0.0540 4 C3 -1.2170 -4.2680 5.7110 C.ar 1 UNK -0.0161 5 C4 -1.0920 -3.1290 4.8750 C.ar 1 UNK 0.0062 6 C5 -2.1080 -2.1580 4.8780 C.ar 1 UNK -0.0522 7 C6 -3.1960 -2.3230 5.6790 C.ar 1 UNK -0.0611 8 C7 0.0460 -2.9930 4.0620 C.ar 1 UNK 0.0872 9 C8 1.0090 -3.9550 4.0860 C.ar 1 UNK -0.0260 10 C9 0.8860 -5.0740 4.9070 C.ar 1 UNK -0.0565 11 C10 -0.2020 -5.2390 5.7080 C.ar 1 UNK -0.0537 12 S 0.2230 -1.5870 3.0150 S.3 1 UNK -0.0504 13 O -1.0930 -1.1690 2.6780 O.2 1 UNK -0.1802 14 O1 1.1710 -0.7360 3.6440 O.3 1 UNK -0.7201 15 O2 0.8670 -2.0670 1.7220 O.2 1 UNK -0.1802 16 H 2.1558 -2.8961 2.6525 H 1 UNK 0.0278 17 H1 2.2853 -4.6347 2.5367 H 1 UNK 0.0278 18 H2 3.1047 -3.7814 3.8226 H 1 UNK 0.0278 19 H3 -4.1534 -3.5451 7.0986 H 1 UNK 0.0618 20 H4 -2.4609 -5.2270 7.1364 H 1 UNK 0.0624 21 H5 -2.0295 -1.3237 4.2756 H 1 UNK 0.0624 22 H6 -3.9408 -1.6086 5.6786 H 1 UNK 0.0618 23 H7 1.6309 -5.7883 4.9078 H 1 UNK 0.0621 24 H8 -0.2808 -6.0734 6.3102 H 1 UNK 0.0624 @BOND 1 15 12 2 2 13 12 2 3 12 14 1 4 12 8 1 5 1 9 1 6 8 9 ar 7 8 5 ar 8 9 10 ar 9 5 6 ar 10 5 4 ar 11 6 7 ar 12 10 11 ar 13 7 2 ar 14 11 4 ar 15 4 3 ar 16 2 3 ar 17 1 16 1 18 1 17 1 19 1 18 1 20 2 19 1 21 3 20 1 22 6 21 1 23 7 22 1 24 10 23 1 25 11 24 1 @MOLECULE FDBF07205 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.5030 0.0100 C.3 1 UNK -0.0037 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.1353 3 O 1.0880 -0.7910 -0.0130 O.2 1 UNK -0.3818 4 N 0.7910 -1.9630 -0.0120 N.ar 1 UNK -0.1845 5 C2 -0.5050 -2.1290 -0.0070 C.ar 1 UNK 0.2803 6 C3 -1.0710 -0.8270 0.0020 C.ar 1 UNK 0.0455 7 O1 -1.1750 -3.3090 -0.0110 O.2 1 UNK -0.2651 8 H 0.9860 1.8730 0.0079 H 1 UNK 0.0309 9 H1 -0.5236 1.8483 0.8875 H 1 UNK 0.0309 10 H2 -0.5306 1.8575 -0.8597 H 1 UNK 0.0309 11 H3 1.4439 -2.6999 -0.0146 H 1 UNK 0.2107 12 H4 -2.0701 -0.5685 0.0073 H 1 UNK 0.0707 @BOND 1 1 2 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 2 8 1 8 1 9 1 9 1 10 1 10 1 11 4 11 1 12 6 12 1 @MOLECULE FDBF07206 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2240 -1.8320 -0.9490 O.3 1 UNK -0.3904 2 C -2.4070 -2.6300 -1.0220 C.3 1 UNK 0.0706 3 C1 -2.0430 -4.0350 -1.4260 C.ar 1 UNK -0.0038 4 C2 -2.8670 -5.0900 -1.0790 C.ar 1 UNK 0.0477 5 C3 -2.5350 -6.3800 -1.4550 C.ar 1 UNK -0.0247 6 C4 -1.3730 -6.6140 -2.1670 C.ar 1 UNK 0.0424 7 C5 -0.5460 -5.5580 -2.5080 C.ar 1 UNK -0.0430 8 C6 -0.8810 -4.2700 -2.1370 C.ar 1 UNK -0.0536 9 Cl -0.9520 -8.2320 -2.6340 Cl 1 UNK -0.0835 10 Cl1 -4.3260 -4.7950 -0.1850 Cl 1 UNK -0.0831 11 H -1.4595 -0.9277 -0.6888 H 1 UNK 0.2098 12 H1 -2.8850 -2.6470 -0.0649 H 1 UNK 0.0608 13 H2 -3.0738 -2.2125 -1.7473 H 1 UNK 0.0608 14 H3 -3.1542 -7.1666 -1.2042 H 1 UNK 0.0647 15 H4 0.3212 -5.7327 -3.0396 H 1 UNK 0.0632 16 H5 -0.2635 -3.4830 -2.3908 H 1 UNK 0.0622 @BOND 1 9 6 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 2 1 1 11 1 11 1 12 2 12 1 13 2 13 1 14 5 14 1 15 7 15 1 16 8 16 1 @MOLECULE FDBF07208 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0160 1.3060 0.0090 C.2 1 UNK -0.1005 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0658 3 C2 -1.2930 -0.7750 0.0100 C.3 1 UNK 0.0652 4 O -1.2240 -1.8320 -0.9490 O.3 1 UNK -0.3790 5 C3 -2.4070 -2.6300 -1.0220 C.3 1 UNK 0.0368 6 H 0.8705 1.8343 0.0035 H 1 UNK 0.0532 7 H1 -0.9167 1.8096 0.0200 H 1 UNK 0.0532 8 H2 0.9026 -0.5078 -0.0090 H 1 UNK 0.0589 9 H3 -1.4567 -1.1871 0.9838 H 1 UNK 0.0604 10 H4 -2.1003 -0.1188 -0.2400 H 1 UNK 0.0604 11 H5 -2.2763 -3.3950 -1.7586 H 1 UNK 0.0524 12 H6 -3.2377 -2.0123 -1.2927 H 1 UNK 0.0524 13 H7 -2.5929 -3.0803 -0.0693 H 1 UNK 0.0524 @BOND 1 5 4 1 2 4 3 1 3 2 1 2 4 2 3 1 5 1 6 1 6 1 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF07211 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0160 1.3060 0.0090 C.2 1 UNK -0.1005 2 C1 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0658 3 C2 -1.2930 -0.7750 0.0100 C.3 1 UNK 0.0656 4 O -1.2240 -1.8320 -0.9490 O.3 1 UNK -0.3760 5 C3 -2.4070 -2.6300 -1.0220 C.3 1 UNK 0.0452 6 C4 -3.3610 -2.0320 -2.0580 C.3 1 UNK -0.0416 7 H 0.8705 1.8343 0.0035 H 1 UNK 0.0532 8 H1 -0.9167 1.8096 0.0200 H 1 UNK 0.0532 9 H2 0.9026 -0.5078 -0.0090 H 1 UNK 0.0589 10 H3 -1.4567 -1.1871 0.9838 H 1 UNK 0.0604 11 H4 -2.1003 -0.1188 -0.2400 H 1 UNK 0.0604 12 H5 -2.1475 -3.6274 -1.3096 H 1 UNK 0.0557 13 H6 -2.8851 -2.6484 -0.0649 H 1 UNK 0.0557 14 H7 -2.8825 -2.0138 -3.0149 H 1 UNK 0.0252 15 H8 -3.6206 -1.0347 -1.7701 H 1 UNK 0.0252 16 H9 -4.2471 -2.6293 -2.1136 H 1 UNK 0.0252 @BOND 1 6 5 1 2 5 4 1 3 4 3 1 4 2 1 2 5 2 3 1 6 1 7 1 7 1 8 1 8 2 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 FDBF07214 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.9170 -2.7460 2.5990 C.3 1 UNK -0.0200 2 S -2.0360 -0.9180 1.5260 S.2 1 UNK -0.0409 3 C1 -3.4060 -2.0160 1.3830 C.2 1 UNK 0.0431 4 N -3.9780 -2.1980 0.2260 N.am 1 UNK -0.3557 5 H -4.7464 -3.3628 2.3224 H 1 UNK 0.0295 6 H1 -4.2305 -2.0361 3.3356 H 1 UNK 0.0295 7 H2 -3.1368 -3.3573 3.0021 H 1 UNK 0.0295 8 H3 -3.6446 -1.7215 -0.5683 H 1 UNK 0.1425 9 H4 -4.7434 -2.8120 0.1465 H 1 UNK 0.1425 @BOND 1 4 3 1 2 3 2 2 3 3 1 1 4 1 5 1 5 1 6 1 6 1 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF07215 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.9170 -2.7460 2.5990 C.3 1 UNK -0.0169 2 S -2.0360 -0.9180 1.5260 S.3 1 UNK -0.1145 3 C1 -3.4060 -2.0160 1.3830 C.2 1 UNK 0.0620 4 N -3.9780 -2.1980 0.2260 N.2 1 UNK -0.2976 5 C2 -1.8940 -0.3670 -0.1920 C.3 1 UNK -0.0124 6 H -4.7464 -3.3628 2.3224 H 1 UNK 0.0297 7 H1 -4.2305 -2.0361 3.3356 H 1 UNK 0.0297 8 H2 -3.1368 -3.3573 3.0021 H 1 UNK 0.0297 9 H3 -3.6446 -1.7215 -0.5683 H 1 UNK 0.1869 10 H4 -1.0833 0.3259 -0.2785 H 1 UNK 0.0344 11 H5 -2.8042 0.1100 -0.4900 H 1 UNK 0.0344 12 H6 -1.7105 -1.2112 -0.8233 H 1 UNK 0.0344 @BOND 1 5 2 1 2 4 3 2 3 3 2 1 4 3 1 1 5 1 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 @MOLECULE FDBF07216 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6930 -0.4770 1.1600 O.3 1 UNK -0.3459 2 P 0.9060 -2.0420 1.4760 P.3 1 UNK 0.2011 3 O1 1.6560 -2.1920 2.7420 O.3 1 UNK -0.3459 4 C -0.7100 -2.8530 1.6300 C.ar 1 UNK 0.0293 5 C1 -1.3310 -2.9250 2.8620 C.ar 1 UNK -0.0498 6 C2 -2.5640 -3.5390 2.9790 C.ar 1 UNK -0.0610 7 C3 -3.1710 -4.0890 1.8650 C.ar 1 UNK -0.0617 8 C4 -2.5470 -4.0200 0.6330 C.ar 1 UNK -0.0610 9 C5 -1.3160 -3.4020 0.5160 C.ar 1 UNK -0.0498 10 H 0.2011 -0.3788 0.3297 H 1 UNK 0.2173 11 H1 2.5198 -1.7584 2.6594 H 1 UNK 0.2173 12 H2 -0.8746 -2.5206 3.6946 H 1 UNK 0.0625 13 H3 -3.0315 -3.5869 3.8978 H 1 UNK 0.0618 14 H4 -4.0896 -4.5509 1.9531 H 1 UNK 0.0618 15 H5 -3.0001 -4.4297 -0.1988 H 1 UNK 0.0618 16 H6 -0.8496 -3.3506 -0.4032 H 1 UNK 0.0625 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 1 2 1 5 2 4 1 6 2 3 1 7 4 5 ar 8 7 6 ar 9 5 6 ar 10 1 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 FDBF07217 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0412 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0518 3 O 0.6930 -0.4770 1.1600 O.3 1 UNK -0.3300 4 P 0.9060 -2.0420 1.4760 P.3 1 UNK 0.2037 5 O1 1.6560 -2.1920 2.7420 O.3 1 UNK -0.3458 6 C2 -0.7100 -2.8530 1.6300 C.ar 1 UNK 0.0295 7 C3 -1.3310 -2.9250 2.8620 C.ar 1 UNK -0.0498 8 C4 -2.5640 -3.5390 2.9790 C.ar 1 UNK -0.0610 9 C5 -3.1710 -4.0890 1.8650 C.ar 1 UNK -0.0617 10 C6 -2.5470 -4.0200 0.6330 C.ar 1 UNK -0.0610 11 C7 -1.3160 -3.4020 0.5160 C.ar 1 UNK -0.0498 12 H -0.5364 1.8801 -0.8571 H 1 UNK 0.0252 13 H1 0.9848 1.8965 0.0025 H 1 UNK 0.0252 14 H2 -0.5201 1.8712 0.8901 H 1 UNK 0.0252 15 H3 0.5031 -0.3492 -0.8781 H 1 UNK 0.0561 16 H4 -1.0018 -0.3745 0.0095 H 1 UNK 0.0561 17 H5 2.5198 -1.7584 2.6594 H 1 UNK 0.2173 18 H6 -0.8746 -2.5206 3.6946 H 1 UNK 0.0625 19 H7 -3.0315 -3.5869 3.8978 H 1 UNK 0.0618 20 H8 -4.0896 -4.5509 1.9531 H 1 UNK 0.0618 21 H9 -3.0001 -4.4297 -0.1988 H 1 UNK 0.0618 22 H10 -0.8496 -3.3506 -0.4032 H 1 UNK 0.0625 @BOND 1 2 1 1 2 2 3 1 3 11 10 ar 4 11 6 ar 5 10 9 ar 6 3 4 1 7 4 6 1 8 4 5 1 9 6 7 ar 10 9 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 5 17 1 18 7 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 11 22 1 @MOLECULE FDBF07218 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4130 -2.0630 0.0040 C.3 1 UNK -0.0014 2 N -2.7870 -2.5710 0.0150 N.am 1 UNK -0.3341 3 C1 -3.2410 -3.2360 -1.0040 C.2 1 UNK 0.1247 4 O -2.4470 -3.4600 -2.0720 O.co2 1 UNK -0.5318 5 O1 -4.5080 -3.7030 -0.9940 O.co2 1 UNK -0.5318 6 H -1.2170 -1.5448 0.9194 H 1 UNK 0.0425 7 H1 -1.2875 -1.3918 -0.8198 H 1 UNK 0.0425 8 H2 -0.7309 -2.8814 -0.0956 H 1 UNK 0.0425 9 H3 -3.3660 -2.4084 0.7945 H 1 UNK 0.1468 @BOND 1 4 3 ar 2 3 5 ar 3 3 2 am 4 1 2 1 5 1 6 1 6 1 7 1 7 1 8 1 8 2 9 1 @MOLECULE FDBF07219 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.2920 -3.4290 0.1690 C.3 1 UNK -0.0018 2 C1 -6.6350 -4.0100 0.0040 C.1 1 UNK -0.0945 3 C2 -7.7050 -4.4730 -0.1280 C.1 1 UNK -0.0302 4 I -9.6200 -5.3010 -0.3630 I 1 UNK 0.0180 5 H -4.8688 -3.2299 -0.7934 H 1 UNK 0.0362 6 H1 -4.6675 -4.1187 0.6974 H 1 UNK 0.0362 7 H2 -5.3638 -2.5163 0.7228 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 @MOLECULE FDBF07220 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1784 -0.3463 -0.5562 C.3 1 UNK -0.0652 2 C1 2.6769 -0.3069 -0.2920 C.3 1 UNK -0.0545 3 C2 3.0691 0.9203 0.5333 C.3 1 UNK -0.0376 4 C3 4.5720 0.9678 0.8059 C.3 1 UNK 0.0113 5 N 4.9362 2.1244 1.6015 N.am 1 UNK -0.3179 6 C4 5.3225 3.3153 1.0461 C.2 1 UNK 0.1999 7 O 5.4181 3.5554 -0.1499 O.2 1 UNK -0.2795 8 H 0.9075 -1.2678 -1.0816 H 1 UNK 0.0230 9 H1 0.8695 0.5003 -1.1778 H 1 UNK 0.0230 10 H2 0.6101 -0.3105 0.3789 H 1 UNK 0.0230 11 H3 3.2088 -0.3007 -1.2506 H 1 UNK 0.0263 12 H4 2.9719 -1.2213 0.2360 H 1 UNK 0.0263 13 H5 2.5286 0.9058 1.4882 H 1 UNK 0.0280 14 H6 2.7575 1.8324 0.0099 H 1 UNK 0.0280 15 H7 5.1338 0.9853 -0.1345 H 1 UNK 0.0462 16 H8 4.8835 0.0849 1.3740 H 1 UNK 0.0462 17 H9 4.8601 2.0666 2.6090 H 1 UNK 0.1484 18 H10 5.5517 4.0696 1.8168 H 1 UNK 0.1251 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 am 6 6 7 2 7 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 FDBF07221 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0496 2 C1 -1.4130 -2.0630 0.0040 C.3 1 UNK 0.0073 3 N -2.7870 -2.5710 0.0150 N.am 1 UNK -0.3313 4 C2 -3.2410 -3.2360 -1.0040 C.2 1 UNK 0.1249 5 O -2.4470 -3.4600 -2.0720 O.co2 1 UNK -0.5318 6 O1 -4.5080 -3.7030 -0.9940 O.co2 1 UNK -0.5318 7 H -0.4290 -0.1641 0.0050 H 1 UNK 0.0245 8 H1 -1.9331 -0.1890 0.8938 H 1 UNK 0.0245 9 H2 -1.9509 -0.1790 -0.8534 H 1 UNK 0.0245 10 H3 -0.8949 -2.4177 0.8704 H 1 UNK 0.0459 11 H4 -0.9132 -2.4073 -0.8772 H 1 UNK 0.0459 12 H5 -3.3660 -2.4084 0.7945 H 1 UNK 0.1471 @BOND 1 5 4 ar 2 4 6 ar 3 4 3 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 2 11 1 11 3 12 1 @MOLECULE FDBF07222 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4130 -2.0630 0.0040 C.3 1 UNK 0.0032 2 N -2.7870 -2.5710 0.0150 N.am 1 UNK -0.2842 3 C1 -3.2410 -3.2360 -1.0040 C.2 1 UNK 0.3998 4 O -2.4470 -3.4600 -2.0720 O.2 1 UNK -0.2265 5 O1 -4.5080 -3.7030 -0.9940 O.3 1 UNK -0.4537 6 C2 -5.2920 -3.4290 0.1690 C.3 1 UNK 0.0833 7 H -1.2170 -1.5448 0.9194 H 1 UNK 0.0427 8 H1 -1.2875 -1.3918 -0.8198 H 1 UNK 0.0427 9 H2 -0.7309 -2.8814 -0.0956 H 1 UNK 0.0427 10 H3 -3.3660 -2.4084 0.7945 H 1 UNK 0.1517 11 H4 -6.2679 -3.8510 0.0488 H 1 UNK 0.0661 12 H5 -5.3750 -2.3705 0.3020 H 1 UNK 0.0661 13 H6 -4.8201 -3.8604 1.0270 H 1 UNK 0.0661 @BOND 1 4 3 2 2 3 5 1 3 3 2 am 4 5 6 1 5 1 2 1 6 1 7 1 7 1 8 1 8 1 9 1 9 2 10 1 10 6 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF07223 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.5080 -3.7030 -0.9940 O.3 1 UNK -0.3825 2 C -5.2920 -3.4290 0.1690 C.3 1 UNK 0.1056 3 C1 -6.6350 -4.0100 0.0040 C.1 1 UNK -0.0632 4 C2 -7.7050 -4.4730 -0.1280 C.1 1 UNK -0.0277 5 I -9.6200 -5.3010 -0.3630 I 1 UNK 0.0181 6 H -3.6234 -3.3202 -0.8852 H 1 UNK 0.2107 7 H1 -5.3752 -2.3705 0.3018 H 1 UNK 0.0695 8 H2 -4.8199 -3.8602 1.0270 H 1 UNK 0.0695 @BOND 1 1 2 1 2 5 4 1 3 4 3 3 4 3 2 1 5 1 6 1 6 2 7 1 7 2 8 1 @MOLECULE FDBF07224 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0652 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0545 3 C2 -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0377 4 C3 -1.4130 -2.0630 0.0040 C.3 1 UNK 0.0101 5 N -2.7870 -2.5710 0.0150 N.am 1 UNK -0.3311 6 C4 -3.2410 -3.2360 -1.0040 C.2 1 UNK 0.1249 7 O -2.4470 -3.4600 -2.0720 O.co2 1 UNK -0.5318 8 O1 -4.5080 -3.7030 -0.9940 O.co2 1 UNK -0.5318 9 H 0.9848 1.8965 0.0023 H 1 UNK 0.0230 10 H1 -0.5199 1.8712 0.8902 H 1 UNK 0.0230 11 H2 -0.5366 1.8801 -0.8570 H 1 UNK 0.0230 12 H3 0.5196 -0.3581 0.8690 H 1 UNK 0.0263 13 H4 0.5028 -0.3491 -0.8783 H 1 UNK 0.0263 14 H5 -1.9507 -0.1792 -0.8536 H 1 UNK 0.0280 15 H6 -1.9332 -0.1895 0.8939 H 1 UNK 0.0280 16 H7 -0.8949 -2.4177 0.8704 H 1 UNK 0.0461 17 H8 -0.9132 -2.4073 -0.8772 H 1 UNK 0.0461 18 H9 -3.3660 -2.4084 0.7945 H 1 UNK 0.1471 @BOND 1 7 6 ar 2 6 8 ar 3 6 5 am 4 2 1 1 5 2 3 1 6 4 3 1 7 4 5 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 @MOLECULE FDBF07225 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK -0.0494 2 C1 -1.4130 -2.0630 0.0040 C.3 1 UNK 0.0119 3 N -2.7870 -2.5710 0.0150 N.am 1 UNK -0.2814 4 C2 -3.2410 -3.2360 -1.0040 C.2 1 UNK 0.4000 5 O -2.4470 -3.4600 -2.0720 O.2 1 UNK -0.2265 6 O1 -4.5080 -3.7030 -0.9940 O.3 1 UNK -0.4537 7 C3 -5.2920 -3.4290 0.1690 C.3 1 UNK 0.0833 8 H -0.4290 -0.1641 0.0050 H 1 UNK 0.0245 9 H1 -1.9331 -0.1890 0.8938 H 1 UNK 0.0245 10 H2 -1.9509 -0.1790 -0.8534 H 1 UNK 0.0245 11 H3 -0.8949 -2.4177 0.8704 H 1 UNK 0.0460 12 H4 -0.9132 -2.4073 -0.8772 H 1 UNK 0.0460 13 H5 -3.3660 -2.4084 0.7945 H 1 UNK 0.1520 14 H6 -6.2679 -3.8510 0.0488 H 1 UNK 0.0661 15 H7 -5.3750 -2.3705 0.3020 H 1 UNK 0.0661 16 H8 -4.8201 -3.8604 1.0270 H 1 UNK 0.0661 @BOND 1 5 4 2 2 4 6 1 3 4 3 am 4 6 7 1 5 2 1 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 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF07226 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4130 -2.0630 0.0040 C.3 1 UNK 0.0032 2 N -2.7870 -2.5710 0.0150 N.am 1 UNK -0.2842 3 C1 -3.2410 -3.2360 -1.0040 C.2 1 UNK 0.4009 4 O -2.4470 -3.4600 -2.0720 O.2 1 UNK -0.2265 5 O1 -4.5080 -3.7030 -0.9940 O.3 1 UNK -0.4374 6 C2 -5.2920 -3.4290 0.1690 C.3 1 UNK 0.1551 7 C3 -6.6350 -4.0100 0.0040 C.1 1 UNK -0.0502 8 C4 -7.7050 -4.4730 -0.1280 C.1 1 UNK -0.0266 9 I -9.6200 -5.3010 -0.3630 I 1 UNK 0.0181 10 H -1.2170 -1.5448 0.9194 H 1 UNK 0.0427 11 H1 -1.2875 -1.3918 -0.8198 H 1 UNK 0.0427 12 H2 -0.7309 -2.8814 -0.0956 H 1 UNK 0.0427 13 H3 -3.3660 -2.4084 0.7945 H 1 UNK 0.1517 14 H4 -5.3752 -2.3705 0.3018 H 1 UNK 0.0839 15 H5 -4.8199 -3.8602 1.0270 H 1 UNK 0.0839 @BOND 1 4 3 2 2 3 5 1 3 3 2 am 4 5 6 1 5 9 8 1 6 8 7 3 7 1 2 1 8 7 6 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 6 14 1 14 6 15 1 @MOLECULE FDBF07227 4 3 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.6350 -4.0100 0.0040 C.1 1 UNK -0.1080 2 C1 -7.7050 -4.4730 -0.1280 C.1 1 UNK -0.0333 3 I -9.6200 -5.3010 -0.3630 I 1 UNK 0.0178 4 H -5.7285 -3.6178 0.1158 H 1 UNK 0.1236 @BOND 1 1 2 3 2 2 3 1 3 1 4 1 @MOLECULE FDBF07228 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3100 -0.6760 1.4000 C.3 1 UNK -0.0126 2 C1 0.7450 -2.0360 1.8470 C.3 1 UNK 0.0583 3 C2 -0.0750 -1.7740 3.1270 C.3 1 UNK -0.0266 4 C3 -0.4590 -0.2760 3.0320 C.3 1 UNK -0.0504 5 C4 0.8130 0.3650 2.4240 C.3 1 UNK -0.0476 6 O 1.8140 -2.9420 2.1270 O.3 1 UNK -0.3915 7 C5 -0.5930 0.3160 0.1200 C.3 1 UNK -0.0623 8 C6 0.7910 -0.3270 0.0040 C.3 1 UNK -0.0415 9 C7 1.7540 0.6550 -0.6670 C.3 1 UNK -0.0623 10 H 2.3789 -0.6961 1.3567 H 1 UNK 0.0328 11 H1 0.1377 -2.4725 1.0818 H 1 UNK 0.0596 12 H2 0.5147 -1.9600 4.0002 H 1 UNK 0.0290 13 H3 -0.9303 -2.4124 3.2038 H 1 UNK 0.0290 14 H4 -1.3053 -0.1346 2.3927 H 1 UNK 0.0266 15 H5 -0.7407 0.1501 3.9722 H 1 UNK 0.0266 16 H6 0.5776 1.2901 1.9407 H 1 UNK 0.0269 17 H7 1.5500 0.5947 3.1650 H 1 UNK 0.0269 18 H8 2.3812 -2.5687 2.8197 H 1 UNK 0.2098 19 H9 -0.9559 0.5601 -0.8566 H 1 UNK 0.0232 20 H10 -0.5240 1.2073 0.7079 H 1 UNK 0.0232 21 H11 -1.2667 -0.3699 0.5897 H 1 UNK 0.0232 22 H12 0.7223 -1.2183 -0.5840 H 1 UNK 0.0299 23 H13 1.8222 1.5460 -0.0785 H 1 UNK 0.0232 24 H14 1.3912 0.8994 -1.6435 H 1 UNK 0.0232 25 H15 2.7219 0.2062 -0.7481 H 1 UNK 0.0232 @BOND 1 9 8 1 2 8 7 1 3 8 1 1 4 1 2 1 5 1 5 1 6 2 6 1 7 2 3 1 8 5 4 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 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 @MOLECULE FDBF07229 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3100 -0.6760 1.4000 C.3 1 UNK -0.0266 2 C1 0.7450 -2.0360 1.8470 C.3 1 UNK 0.0578 3 C2 -0.0750 -1.7740 3.1270 C.3 1 UNK -0.0178 4 C3 -0.4590 -0.2760 3.0320 C.3 1 UNK -0.0480 5 C4 0.8130 0.3650 2.4240 C.3 1 UNK -0.0504 6 O 1.8140 -2.9420 2.1270 O.3 1 UNK -0.3915 7 C5 -1.3310 -2.6480 3.1470 C.3 1 UNK -0.0601 8 H 0.9528 -0.4313 0.4215 H 1 UNK 0.0290 9 H1 2.3790 -0.6968 1.3584 H 1 UNK 0.0290 10 H2 0.1377 -2.4725 1.0818 H 1 UNK 0.0596 11 H3 0.4703 -2.0034 4.0186 H 1 UNK 0.0323 12 H4 -1.3053 -0.1346 2.3927 H 1 UNK 0.0269 13 H5 -0.7407 0.1501 3.9722 H 1 UNK 0.0269 14 H6 0.5776 1.2901 1.9407 H 1 UNK 0.0266 15 H7 1.5500 0.5947 3.1650 H 1 UNK 0.0266 16 H8 2.3812 -2.5687 2.8197 H 1 UNK 0.2098 17 H9 -1.9139 -2.4548 2.2708 H 1 UNK 0.0233 18 H10 -1.9098 -2.4207 4.0177 H 1 UNK 0.0233 19 H11 -1.0474 -3.6796 3.1665 H 1 UNK 0.0233 @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 3 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 18 7 18 1 19 7 19 1 @MOLECULE FDBF07230 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1590 -2.6130 0.7550 C.3 1 UNK -0.0361 2 C1 1.3100 -0.6760 1.4000 C.3 1 UNK -0.0243 3 C2 0.7450 -2.0360 1.8470 C.3 1 UNK 0.0633 4 C3 -0.0750 -1.7740 3.1270 C.3 1 UNK -0.0243 5 C4 -0.4590 -0.2760 3.0320 C.3 1 UNK -0.0504 6 C5 0.8130 0.3650 2.4240 C.3 1 UNK -0.0504 7 O 1.8140 -2.9420 2.1270 O.3 1 UNK -0.3888 8 H 0.4180 -2.7914 -0.1283 H 1 UNK 0.0257 9 H1 -0.9416 -1.9172 0.5353 H 1 UNK 0.0257 10 H2 -0.5853 -3.5338 1.0945 H 1 UNK 0.0257 11 H3 0.9528 -0.4313 0.4215 H 1 UNK 0.0293 12 H4 2.3790 -0.6968 1.3584 H 1 UNK 0.0293 13 H5 0.5147 -1.9600 4.0002 H 1 UNK 0.0293 14 H6 -0.9303 -2.4124 3.2038 H 1 UNK 0.0293 15 H7 -1.3053 -0.1346 2.3927 H 1 UNK 0.0266 16 H8 -0.7407 0.1501 3.9722 H 1 UNK 0.0266 17 H9 0.5776 1.2901 1.9407 H 1 UNK 0.0266 18 H10 1.5500 0.5947 3.1650 H 1 UNK 0.0266 19 H11 2.3238 -3.1008 1.3172 H 1 UNK 0.2101 @BOND 1 1 3 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 1 9 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 @MOLECULE FDBF07231 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3100 -0.6760 1.4000 C.3 1 UNK -0.0124 2 C1 0.7450 -2.0360 1.8470 C.3 1 UNK 0.0608 3 C2 -0.0750 -1.7740 3.1270 C.3 1 UNK -0.0175 4 C3 -0.4590 -0.2760 3.0320 C.3 1 UNK -0.0478 5 C4 0.8130 0.3650 2.4240 C.3 1 UNK -0.0473 6 O 1.8140 -2.9420 2.1270 O.3 1 UNK -0.3912 7 C5 -0.5930 0.3160 0.1200 C.3 1 UNK -0.0623 8 C6 0.7910 -0.3270 0.0040 C.3 1 UNK -0.0415 9 C7 1.7540 0.6550 -0.6670 C.3 1 UNK -0.0623 10 C8 -1.3310 -2.6480 3.1470 C.3 1 UNK -0.0601 11 H 2.3789 -0.6961 1.3567 H 1 UNK 0.0328 12 H1 0.1377 -2.4725 1.0818 H 1 UNK 0.0599 13 H2 0.4703 -2.0034 4.0186 H 1 UNK 0.0323 14 H3 -1.3053 -0.1346 2.3927 H 1 UNK 0.0269 15 H4 -0.7407 0.1501 3.9722 H 1 UNK 0.0269 16 H5 0.5776 1.2901 1.9407 H 1 UNK 0.0269 17 H6 1.5500 0.5947 3.1650 H 1 UNK 0.0269 18 H7 2.3812 -2.5687 2.8197 H 1 UNK 0.2098 19 H8 -0.9559 0.5601 -0.8566 H 1 UNK 0.0232 20 H9 -0.5240 1.2073 0.7079 H 1 UNK 0.0232 21 H10 -1.2667 -0.3699 0.5897 H 1 UNK 0.0232 22 H11 0.7223 -1.2183 -0.5840 H 1 UNK 0.0299 23 H12 1.8222 1.5460 -0.0785 H 1 UNK 0.0232 24 H13 1.3912 0.8994 -1.6435 H 1 UNK 0.0232 25 H14 2.7219 0.2062 -0.7481 H 1 UNK 0.0232 26 H15 -1.9139 -2.4548 2.2708 H 1 UNK 0.0233 27 H16 -1.9098 -2.4207 4.0177 H 1 UNK 0.0233 28 H17 -1.0474 -3.6796 3.1665 H 1 UNK 0.0233 @BOND 1 9 8 1 2 8 7 1 3 8 1 1 4 1 2 1 5 1 5 1 6 2 6 1 7 2 3 1 8 5 4 1 9 4 3 1 10 3 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 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 FDBF07232 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1590 -2.6130 0.7550 C.3 1 UNK -0.0358 2 C1 1.3100 -0.6760 1.4000 C.3 1 UNK -0.0101 3 C2 0.7450 -2.0360 1.8470 C.3 1 UNK 0.0664 4 C3 -0.0750 -1.7740 3.1270 C.3 1 UNK -0.0240 5 C4 -0.4590 -0.2760 3.0320 C.3 1 UNK -0.0501 6 C5 0.8130 0.3650 2.4240 C.3 1 UNK -0.0473 7 O 1.8140 -2.9420 2.1270 O.3 1 UNK -0.3886 8 C6 -0.5930 0.3160 0.1200 C.3 1 UNK -0.0623 9 C7 0.7910 -0.3270 0.0040 C.3 1 UNK -0.0413 10 C8 1.7540 0.6550 -0.6670 C.3 1 UNK -0.0623 11 H 0.4180 -2.7914 -0.1283 H 1 UNK 0.0257 12 H1 -0.9416 -1.9172 0.5353 H 1 UNK 0.0257 13 H2 -0.5853 -3.5338 1.0945 H 1 UNK 0.0257 14 H3 2.3789 -0.6961 1.3567 H 1 UNK 0.0331 15 H4 0.5147 -1.9600 4.0002 H 1 UNK 0.0293 16 H5 -0.9303 -2.4124 3.2038 H 1 UNK 0.0293 17 H6 -1.3053 -0.1346 2.3927 H 1 UNK 0.0266 18 H7 -0.7407 0.1501 3.9722 H 1 UNK 0.0266 19 H8 0.5776 1.2901 1.9407 H 1 UNK 0.0269 20 H9 1.5500 0.5947 3.1650 H 1 UNK 0.0269 21 H10 2.3238 -3.1008 1.3172 H 1 UNK 0.2102 22 H11 -0.9559 0.5601 -0.8566 H 1 UNK 0.0232 23 H12 -0.5240 1.2073 0.7079 H 1 UNK 0.0232 24 H13 -1.2667 -0.3699 0.5897 H 1 UNK 0.0232 25 H14 0.7223 -1.2183 -0.5840 H 1 UNK 0.0299 26 H15 1.8222 1.5460 -0.0785 H 1 UNK 0.0232 27 H16 1.3912 0.8994 -1.6435 H 1 UNK 0.0232 28 H17 2.7219 0.2062 -0.7481 H 1 UNK 0.0232 @BOND 1 10 9 1 2 9 8 1 3 9 2 1 4 1 3 1 5 2 3 1 6 2 6 1 7 3 7 1 8 3 4 1 9 6 5 1 10 5 4 1 11 1 11 1 12 1 12 1 13 1 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 8 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 10 26 1 27 10 27 1 28 10 28 1 @MOLECULE FDBF07233 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1590 -2.6130 0.7550 C.3 1 UNK -0.0358 2 C1 1.3100 -0.6760 1.4000 C.3 1 UNK -0.0240 3 C2 0.7450 -2.0360 1.8470 C.3 1 UNK 0.0659 4 C3 -0.0750 -1.7740 3.1270 C.3 1 UNK -0.0152 5 C4 -0.4590 -0.2760 3.0320 C.3 1 UNK -0.0478 6 C5 0.8130 0.3650 2.4240 C.3 1 UNK -0.0501 7 O 1.8140 -2.9420 2.1270 O.3 1 UNK -0.3886 8 C6 -1.3310 -2.6480 3.1470 C.3 1 UNK -0.0598 9 H 0.4180 -2.7914 -0.1283 H 1 UNK 0.0257 10 H1 -0.9416 -1.9172 0.5353 H 1 UNK 0.0257 11 H2 -0.5853 -3.5338 1.0945 H 1 UNK 0.0257 12 H3 0.9528 -0.4313 0.4215 H 1 UNK 0.0293 13 H4 2.3790 -0.6968 1.3584 H 1 UNK 0.0293 14 H5 0.4703 -2.0034 4.0186 H 1 UNK 0.0326 15 H6 -1.3053 -0.1346 2.3927 H 1 UNK 0.0269 16 H7 -0.7407 0.1501 3.9722 H 1 UNK 0.0269 17 H8 0.5776 1.2901 1.9407 H 1 UNK 0.0266 18 H9 1.5500 0.5947 3.1650 H 1 UNK 0.0266 19 H10 2.3238 -3.1008 1.3172 H 1 UNK 0.2102 20 H11 -1.9139 -2.4548 2.2708 H 1 UNK 0.0233 21 H12 -1.9098 -2.4207 4.0177 H 1 UNK 0.0233 22 H13 -1.0474 -3.6796 3.1665 H 1 UNK 0.0233 @BOND 1 1 3 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 4 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 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 FDBF07235 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1590 -2.6130 0.7550 C.3 1 UNK -0.0356 2 C1 1.3100 -0.6760 1.4000 C.3 1 UNK -0.0098 3 C2 0.7450 -2.0360 1.8470 C.3 1 UNK 0.0689 4 C3 -0.0750 -1.7740 3.1270 C.3 1 UNK -0.0149 5 C4 -0.4590 -0.2760 3.0320 C.3 1 UNK -0.0475 6 C5 0.8130 0.3650 2.4240 C.3 1 UNK -0.0470 7 O 1.8140 -2.9420 2.1270 O.3 1 UNK -0.3883 8 C6 -0.5930 0.3160 0.1200 C.3 1 UNK -0.0623 9 C7 0.7910 -0.3270 0.0040 C.3 1 UNK -0.0413 10 C8 1.7540 0.6550 -0.6670 C.3 1 UNK -0.0623 11 C9 -1.3310 -2.6480 3.1470 C.3 1 UNK -0.0598 12 H 0.4180 -2.7914 -0.1283 H 1 UNK 0.0257 13 H1 -0.9416 -1.9172 0.5353 H 1 UNK 0.0257 14 H2 -0.5853 -3.5338 1.0945 H 1 UNK 0.0257 15 H3 2.3789 -0.6961 1.3567 H 1 UNK 0.0331 16 H4 0.4703 -2.0034 4.0186 H 1 UNK 0.0326 17 H5 -1.3053 -0.1346 2.3927 H 1 UNK 0.0269 18 H6 -0.7407 0.1501 3.9722 H 1 UNK 0.0269 19 H7 0.5776 1.2901 1.9407 H 1 UNK 0.0269 20 H8 1.5500 0.5947 3.1650 H 1 UNK 0.0269 21 H9 2.3238 -3.1008 1.3172 H 1 UNK 0.2102 22 H10 -0.9559 0.5601 -0.8566 H 1 UNK 0.0232 23 H11 -0.5240 1.2073 0.7079 H 1 UNK 0.0232 24 H12 -1.2667 -0.3699 0.5897 H 1 UNK 0.0232 25 H13 0.7223 -1.2183 -0.5840 H 1 UNK 0.0299 26 H14 1.8222 1.5460 -0.0785 H 1 UNK 0.0232 27 H15 1.3912 0.8994 -1.6435 H 1 UNK 0.0232 28 H16 2.7219 0.2062 -0.7481 H 1 UNK 0.0232 29 H17 -1.9139 -2.4548 2.2708 H 1 UNK 0.0233 30 H18 -1.9098 -2.4207 4.0177 H 1 UNK 0.0233 31 H19 -1.0474 -3.6796 3.1665 H 1 UNK 0.0233 @BOND 1 10 9 1 2 9 8 1 3 9 2 1 4 1 3 1 5 2 3 1 6 2 6 1 7 3 7 1 8 3 4 1 9 6 5 1 10 5 4 1 11 4 11 1 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 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 10 27 1 28 10 28 1 29 11 29 1 30 11 30 1 31 11 31 1 @MOLECULE FDBF07239 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3100 -0.6760 1.4000 C.3 1 UNK -0.0269 2 C1 0.7450 -2.0360 1.8470 C.3 1 UNK 0.0553 3 C2 -0.0750 -1.7740 3.1270 C.3 1 UNK -0.0269 4 C3 -0.4590 -0.2760 3.0320 C.3 1 UNK -0.0506 5 C4 0.8130 0.3650 2.4240 C.3 1 UNK -0.0506 6 O 1.8140 -2.9420 2.1270 O.3 1 UNK -0.3918 7 H 0.9528 -0.4313 0.4215 H 1 UNK 0.0290 8 H1 2.3790 -0.6968 1.3584 H 1 UNK 0.0290 9 H2 0.1377 -2.4725 1.0818 H 1 UNK 0.0593 10 H3 0.5147 -1.9600 4.0002 H 1 UNK 0.0290 11 H4 -0.9303 -2.4124 3.2038 H 1 UNK 0.0290 12 H5 -0.6708 0.1299 3.9991 H 1 UNK 0.0266 13 H6 -1.3410 -0.1002 2.4523 H 1 UNK 0.0266 14 H7 0.5776 1.2901 1.9407 H 1 UNK 0.0266 15 H8 1.5500 0.5947 3.1650 H 1 UNK 0.0266 16 H9 2.3812 -2.5687 2.8197 H 1 UNK 0.2098 @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 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 @MOLECULE FDBF07240 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4660 1.0110 -1.4010 C.3 1 UNK -0.0387 2 C1 1.8040 -2.5970 -1.4850 C.3 1 UNK -0.0603 3 C2 1.7990 -1.0930 -1.2060 C.3 1 UNK -0.0209 4 C3 2.9050 -0.4200 -2.0210 C.3 1 UNK -0.0603 5 C4 0.4430 -0.5050 -1.6030 C.3 1 UNK 0.0548 6 O -0.5820 -1.0790 -0.7880 O.3 1 UNK -0.3918 7 H 1.2331 1.4405 -2.0109 H 1 UNK 0.0255 8 H1 0.6632 1.2308 -0.3726 H 1 UNK 0.0255 9 H2 -0.4821 1.4222 -1.6782 H 1 UNK 0.0255 10 H3 2.7521 -3.0081 -1.2074 H 1 UNK 0.0233 11 H4 1.6330 -2.7669 -2.5275 H 1 UNK 0.0233 12 H5 1.0304 -3.0680 -0.9153 H 1 UNK 0.0233 13 H6 1.9700 -0.9228 -0.1635 H 1 UNK 0.0320 14 H7 2.7338 -0.5903 -3.0634 H 1 UNK 0.0233 15 H8 3.8531 -0.8311 -1.7434 H 1 UNK 0.0233 16 H9 2.9017 0.6321 -1.8262 H 1 UNK 0.0233 17 H10 0.2460 -0.7248 -2.6315 H 1 UNK 0.0593 18 H11 -0.4033 -0.8797 0.1443 H 1 UNK 0.2098 @BOND 1 4 3 1 2 5 1 1 3 5 3 1 4 5 6 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 2 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 FDBF07241 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1660 -0.8150 -3.0510 C.ar 1 UNK -0.0189 2 C1 -0.8220 -1.7220 -3.3860 C.ar 1 UNK -0.0561 3 C2 -1.0820 -2.0040 -4.7130 C.ar 1 UNK -0.0614 4 C3 -0.3430 -1.3840 -5.7100 C.ar 1 UNK -0.0617 5 C4 0.6510 -0.4770 -5.3710 C.ar 1 UNK -0.0614 6 C5 0.9040 -0.1950 -4.0430 C.ar 1 UNK -0.0561 7 C6 1.8040 -2.5970 -1.4850 C.3 1 UNK -0.0600 8 C7 1.7990 -1.0930 -1.2060 C.3 1 UNK -0.0165 9 C8 2.9050 -0.4200 -2.0210 C.3 1 UNK -0.0600 10 C9 0.4430 -0.5050 -1.6030 C.3 1 UNK 0.0825 11 O -0.5820 -1.0790 -0.7880 O.3 1 UNK -0.3869 12 H -1.3660 -2.1890 -2.6437 H 1 UNK 0.0621 13 H1 -1.8252 -2.6752 -4.9625 H 1 UNK 0.0618 14 H2 -0.5321 -1.5969 -6.7019 H 1 UNK 0.0618 15 H3 1.2010 -0.0134 -6.1110 H 1 UNK 0.0618 16 H4 1.6440 0.4786 -3.7906 H 1 UNK 0.0621 17 H5 2.7521 -3.0081 -1.2074 H 1 UNK 0.0233 18 H6 1.6330 -2.7669 -2.5275 H 1 UNK 0.0233 19 H7 1.0304 -3.0680 -0.9153 H 1 UNK 0.0233 20 H8 1.9700 -0.9228 -0.1635 H 1 UNK 0.0324 21 H9 2.7338 -0.5903 -3.0634 H 1 UNK 0.0233 22 H10 3.8531 -0.8311 -1.7434 H 1 UNK 0.0233 23 H11 2.9017 0.6321 -1.8262 H 1 UNK 0.0233 24 H12 0.4587 0.5556 -1.4621 H 1 UNK 0.0646 25 H13 -0.5962 -2.0404 -0.9158 H 1 UNK 0.2102 @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 1 10 1 8 9 8 1 9 10 8 1 10 10 11 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 7 18 1 19 7 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 FDBF07242 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1660 -0.8150 -3.0510 C.ar 1 UNK -0.0161 2 C1 -0.8220 -1.7220 -3.3860 C.ar 1 UNK -0.0559 3 C2 -1.0820 -2.0040 -4.7130 C.ar 1 UNK -0.0614 4 C3 -0.3430 -1.3840 -5.7100 C.ar 1 UNK -0.0617 5 C4 0.6510 -0.4770 -5.3710 C.ar 1 UNK -0.0614 6 C5 0.9040 -0.1950 -4.0430 C.ar 1 UNK -0.0559 7 C6 0.4660 1.0110 -1.4010 C.3 1 UNK -0.0316 8 C7 1.8040 -2.5970 -1.4850 C.3 1 UNK -0.0597 9 C8 1.7990 -1.0930 -1.2060 C.3 1 UNK -0.0139 10 C9 2.9050 -0.4200 -2.0210 C.3 1 UNK -0.0597 11 C10 0.4430 -0.5050 -1.6030 C.3 1 UNK 0.0904 12 O -0.5820 -1.0790 -0.7880 O.3 1 UNK -0.3840 13 H -1.3660 -2.1890 -2.6437 H 1 UNK 0.0621 14 H1 -1.8252 -2.6752 -4.9625 H 1 UNK 0.0618 15 H2 -0.5321 -1.5969 -6.7019 H 1 UNK 0.0618 16 H3 1.2010 -0.0134 -6.1110 H 1 UNK 0.0618 17 H4 1.6440 0.4786 -3.7906 H 1 UNK 0.0621 18 H5 1.2331 1.4405 -2.0109 H 1 UNK 0.0261 19 H6 0.6632 1.2308 -0.3726 H 1 UNK 0.0261 20 H7 -0.4821 1.4222 -1.6782 H 1 UNK 0.0261 21 H8 2.7521 -3.0081 -1.2074 H 1 UNK 0.0233 22 H9 1.6330 -2.7669 -2.5275 H 1 UNK 0.0233 23 H10 1.0304 -3.0680 -0.9153 H 1 UNK 0.0233 24 H11 1.9700 -0.9228 -0.1635 H 1 UNK 0.0326 25 H12 2.7338 -0.5903 -3.0634 H 1 UNK 0.0233 26 H13 3.8531 -0.8311 -1.7434 H 1 UNK 0.0233 27 H14 2.9017 0.6321 -1.8262 H 1 UNK 0.0233 28 H15 -1.4416 -0.7065 -1.0395 H 1 UNK 0.2106 @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 1 11 1 8 10 9 1 9 11 7 1 10 11 9 1 11 11 12 1 12 8 9 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 8 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 10 27 1 28 12 28 1 @MOLECULE FDBF07243 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1660 -0.8150 -3.0510 C.ar 1 UNK -0.0499 2 C1 -0.8220 -1.7220 -3.3860 C.ar 1 UNK 0.0583 3 C2 -1.0820 -2.0040 -4.7130 C.ar 1 UNK -0.0086 4 C3 -0.3430 -1.3840 -5.7100 C.ar 1 UNK 0.1174 5 C4 0.6510 -0.4770 -5.3710 C.ar 1 UNK -0.0202 6 C5 0.9040 -0.1950 -4.0430 C.ar 1 UNK -0.0578 7 O -0.5940 -1.6630 -7.0160 O.3 1 UNK -0.5068 8 C6 -1.6240 -2.3960 -2.3020 C.3 1 UNK 0.4175 9 F -2.3860 -3.4290 -2.8590 F 1 UNK -0.1659 10 F1 -0.7570 -2.9240 -1.3400 F 1 UNK -0.1659 11 F2 -2.4740 -1.4610 -1.7010 F 1 UNK -0.1659 12 H 0.3532 -0.6001 -2.0591 H 1 UNK 0.0623 13 H1 -1.8252 -2.6752 -4.9625 H 1 UNK 0.0659 14 H2 1.2010 -0.0134 -6.1110 H 1 UNK 0.0654 15 H3 1.6440 0.4786 -3.7906 H 1 UNK 0.0619 16 H4 -0.0945 -1.2439 -7.6890 H 1 UNK 0.2921 @BOND 1 7 4 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 8 1 9 9 8 1 10 8 11 1 11 8 10 1 12 1 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 7 16 1 @MOLECULE FDBF07245 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1660 -0.8150 -3.0510 C.ar 1 UNK -0.0187 2 C1 -0.8220 -1.7220 -3.3860 C.ar 1 UNK -0.0527 3 C2 -1.0820 -2.0040 -4.7130 C.ar 1 UNK -0.0198 4 C3 -0.3430 -1.3840 -5.7100 C.ar 1 UNK 0.1169 5 C4 0.6510 -0.4770 -5.3710 C.ar 1 UNK -0.0198 6 C5 0.9040 -0.1950 -4.0430 C.ar 1 UNK -0.0527 7 C6 1.8040 -2.5970 -1.4850 C.3 1 UNK -0.0600 8 C7 1.7990 -1.0930 -1.2060 C.3 1 UNK -0.0165 9 C8 2.9050 -0.4200 -2.0210 C.3 1 UNK -0.0600 10 C9 0.4430 -0.5050 -1.6030 C.3 1 UNK 0.0825 11 O -0.5820 -1.0790 -0.7880 O.3 1 UNK -0.3869 12 O1 -0.5940 -1.6630 -7.0160 O.3 1 UNK -0.5068 13 H -1.3660 -2.1890 -2.6437 H 1 UNK 0.0622 14 H1 -1.8252 -2.6752 -4.9625 H 1 UNK 0.0654 15 H2 1.2010 -0.0134 -6.1110 H 1 UNK 0.0654 16 H3 1.6440 0.4786 -3.7906 H 1 UNK 0.0622 17 H4 2.7521 -3.0081 -1.2074 H 1 UNK 0.0233 18 H5 1.6330 -2.7669 -2.5275 H 1 UNK 0.0233 19 H6 1.0304 -3.0680 -0.9153 H 1 UNK 0.0233 20 H7 1.9700 -0.9228 -0.1635 H 1 UNK 0.0324 21 H8 2.7338 -0.5903 -3.0634 H 1 UNK 0.0233 22 H9 3.8531 -0.8311 -1.7434 H 1 UNK 0.0233 23 H10 2.9017 0.6321 -1.8262 H 1 UNK 0.0233 24 H11 0.4587 0.5556 -1.4621 H 1 UNK 0.0646 25 H12 -0.5962 -2.0404 -0.9158 H 1 UNK 0.2102 26 H13 -0.0945 -1.2439 -7.6890 H 1 UNK 0.2921 @BOND 1 12 4 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 1 10 1 9 9 8 1 10 10 8 1 11 10 11 1 12 7 8 1 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 9 21 1 22 9 22 1 23 9 23 1 24 10 24 1 25 11 25 1 26 12 26 1 @MOLECULE FDBF07246 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1660 -0.8150 -3.0510 C.ar 1 UNK -0.0071 2 C1 -0.8220 -1.7220 -3.3860 C.ar 1 UNK 0.0639 3 C2 -1.0820 -2.0040 -4.7130 C.ar 1 UNK -0.0082 4 C3 -0.3430 -1.3840 -5.7100 C.ar 1 UNK 0.1174 5 C4 0.6510 -0.4770 -5.3710 C.ar 1 UNK -0.0198 6 C5 0.9040 -0.1950 -4.0430 C.ar 1 UNK -0.0521 7 C6 1.8040 -2.5970 -1.4850 C.3 1 UNK -0.0600 8 C7 1.7990 -1.0930 -1.2060 C.3 1 UNK -0.0165 9 C8 2.9050 -0.4200 -2.0210 C.3 1 UNK -0.0600 10 C9 0.4430 -0.5050 -1.6030 C.3 1 UNK 0.0830 11 O -0.5820 -1.0790 -0.7880 O.3 1 UNK -0.3869 12 O1 -0.5940 -1.6630 -7.0160 O.3 1 UNK -0.5068 13 C10 -1.6240 -2.3960 -2.3020 C.3 1 UNK 0.4179 14 F -2.3860 -3.4290 -2.8590 F 1 UNK -0.1659 15 F1 -0.7570 -2.9240 -1.3400 F 1 UNK -0.1659 16 F2 -2.4740 -1.4610 -1.7010 F 1 UNK -0.1659 17 H -1.8252 -2.6752 -4.9625 H 1 UNK 0.0660 18 H1 1.2010 -0.0134 -6.1110 H 1 UNK 0.0654 19 H2 1.6440 0.4786 -3.7906 H 1 UNK 0.0622 20 H3 2.7521 -3.0081 -1.2074 H 1 UNK 0.0233 21 H4 1.6330 -2.7669 -2.5275 H 1 UNK 0.0233 22 H5 1.0304 -3.0680 -0.9153 H 1 UNK 0.0233 23 H6 1.9700 -0.9228 -0.1635 H 1 UNK 0.0324 24 H7 2.7338 -0.5903 -3.0634 H 1 UNK 0.0233 25 H8 3.8531 -0.8311 -1.7434 H 1 UNK 0.0233 26 H9 2.9017 0.6321 -1.8262 H 1 UNK 0.0233 27 H10 0.4587 0.5556 -1.4621 H 1 UNK 0.0646 28 H11 -0.5962 -2.0404 -0.9158 H 1 UNK 0.2102 29 H12 -0.0945 -1.2439 -7.6890 H 1 UNK 0.2921 @BOND 1 12 4 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 13 1 9 1 10 1 10 14 13 1 11 13 16 1 12 13 15 1 13 9 8 1 14 10 8 1 15 10 11 1 16 7 8 1 17 3 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 9 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 11 28 1 29 12 29 1 @MOLECULE FDBF07247 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1660 -0.8150 -3.0510 C.ar 1 UNK -0.0159 2 C1 -0.8220 -1.7220 -3.3860 C.ar 1 UNK -0.0524 3 C2 -1.0820 -2.0040 -4.7130 C.ar 1 UNK -0.0198 4 C3 -0.3430 -1.3840 -5.7100 C.ar 1 UNK 0.1169 5 C4 0.6510 -0.4770 -5.3710 C.ar 1 UNK -0.0198 6 C5 0.9040 -0.1950 -4.0430 C.ar 1 UNK -0.0524 7 C6 0.4660 1.0110 -1.4010 C.3 1 UNK -0.0316 8 C7 1.8040 -2.5970 -1.4850 C.3 1 UNK -0.0597 9 C8 1.7990 -1.0930 -1.2060 C.3 1 UNK -0.0139 10 C9 2.9050 -0.4200 -2.0210 C.3 1 UNK -0.0597 11 C10 0.4430 -0.5050 -1.6030 C.3 1 UNK 0.0904 12 O -0.5820 -1.0790 -0.7880 O.3 1 UNK -0.3840 13 O1 -0.5940 -1.6630 -7.0160 O.3 1 UNK -0.5068 14 H -1.3660 -2.1890 -2.6437 H 1 UNK 0.0622 15 H1 -1.8252 -2.6752 -4.9625 H 1 UNK 0.0654 16 H2 1.2010 -0.0134 -6.1110 H 1 UNK 0.0654 17 H3 1.6440 0.4786 -3.7906 H 1 UNK 0.0622 18 H4 1.2331 1.4405 -2.0109 H 1 UNK 0.0261 19 H5 0.6632 1.2308 -0.3726 H 1 UNK 0.0261 20 H6 -0.4821 1.4222 -1.6782 H 1 UNK 0.0261 21 H7 2.7521 -3.0081 -1.2074 H 1 UNK 0.0233 22 H8 1.6330 -2.7669 -2.5275 H 1 UNK 0.0233 23 H9 1.0304 -3.0680 -0.9153 H 1 UNK 0.0233 24 H10 1.9700 -0.9228 -0.1635 H 1 UNK 0.0326 25 H11 2.7338 -0.5903 -3.0634 H 1 UNK 0.0233 26 H12 3.8531 -0.8311 -1.7434 H 1 UNK 0.0233 27 H13 2.9017 0.6321 -1.8262 H 1 UNK 0.0233 28 H14 -1.4416 -0.7065 -1.0395 H 1 UNK 0.2106 29 H15 -0.0945 -1.2439 -7.6890 H 1 UNK 0.2921 @BOND 1 13 4 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 1 11 1 9 10 9 1 10 11 7 1 11 11 9 1 12 11 12 1 13 8 9 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 7 20 1 21 8 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 13 29 1 @MOLECULE FDBF07248 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8040 -2.5970 -1.4850 C.3 1 UNK -0.0606 2 C1 1.7990 -1.0930 -1.2060 C.3 1 UNK -0.0235 3 C2 2.9050 -0.4200 -2.0210 C.3 1 UNK -0.0606 4 C3 0.4430 -0.5050 -1.6030 C.3 1 UNK 0.0465 5 O -0.5820 -1.0790 -0.7880 O.3 1 UNK -0.3948 6 H 2.7521 -3.0081 -1.2074 H 1 UNK 0.0233 7 H1 1.6330 -2.7669 -2.5275 H 1 UNK 0.0233 8 H2 1.0304 -3.0680 -0.9153 H 1 UNK 0.0233 9 H3 1.9700 -0.9228 -0.1635 H 1 UNK 0.0317 10 H4 2.7338 -0.5903 -3.0634 H 1 UNK 0.0233 11 H5 3.8531 -0.8311 -1.7434 H 1 UNK 0.0233 12 H6 2.9017 0.6321 -1.8262 H 1 UNK 0.0233 13 H7 0.2461 -0.7250 -2.6315 H 1 UNK 0.0560 14 H8 0.4589 0.5556 -1.4620 H 1 UNK 0.0560 15 H9 -0.5963 -2.0404 -0.9159 H 1 UNK 0.2094 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 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 5 15 1 @MOLECULE FDBF07249 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6820 0.4960 -0.7480 O.3 1 UNK -0.5068 2 C -2.1270 -0.2910 -1.7600 C.ar 1 UNK 0.1171 3 C1 -3.2800 -1.0500 -1.5910 C.ar 1 UNK -0.0173 4 C2 -3.7370 -1.8450 -2.6180 C.ar 1 UNK -0.0470 5 C3 -3.0300 -1.8950 -3.8260 C.ar 1 UNK -0.0586 6 C4 -1.8660 -1.1310 -3.9830 C.ar 1 UNK -0.0581 7 C5 -1.4250 -0.3410 -2.9590 C.ar 1 UNK -0.0202 8 C6 -4.9890 -2.6640 -2.4420 C.3 1 UNK -0.0396 9 H -0.9054 1.0082 -0.8596 H 1 UNK 0.2921 10 H1 -3.7929 -1.0173 -0.6961 H 1 UNK 0.0657 11 H2 -3.3652 -2.4925 -4.5978 H 1 UNK 0.0620 12 H3 -1.3421 -1.1649 -4.8715 H 1 UNK 0.0619 13 H4 -0.5673 0.2208 -3.0761 H 1 UNK 0.0654 14 H5 -5.1853 -3.2128 -3.3393 H 1 UNK 0.0278 15 H6 -5.8135 -2.0147 -2.2335 H 1 UNK 0.0278 16 H7 -4.8575 -3.3462 -1.6282 H 1 UNK 0.0278 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 7 2 ar 5 4 8 1 6 4 3 ar 7 2 3 ar 8 2 1 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 FDBF07250 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1270 -0.2910 -1.7600 C.ar 1 UNK -0.0615 2 C1 -3.2800 -1.0500 -1.5910 C.ar 1 UNK -0.0582 3 C2 -3.7370 -1.8450 -2.6180 C.ar 1 UNK -0.0403 4 C3 -3.0300 -1.8950 -3.8260 C.ar 1 UNK 0.0171 5 C4 -1.8660 -1.1310 -3.9830 C.ar 1 UNK -0.0513 6 C5 -1.4250 -0.3410 -2.9590 C.ar 1 UNK -0.0611 7 C6 -4.9890 -2.6640 -2.4420 C.3 1 UNK -0.0391 8 C7 -3.5060 -2.7440 -4.9250 C.2 1 UNK 0.1504 9 O -4.4920 -3.4350 -4.7740 O.2 1 UNK -0.2957 10 H -1.7912 0.3116 -0.9925 H 1 UNK 0.0618 11 H1 -3.7929 -1.0173 -0.6961 H 1 UNK 0.0620 12 H2 -1.3421 -1.1649 -4.8715 H 1 UNK 0.0624 13 H3 -0.5673 0.2208 -3.0761 H 1 UNK 0.0618 14 H4 -5.1853 -3.2128 -3.3393 H 1 UNK 0.0278 15 H5 -5.8135 -2.0147 -2.2335 H 1 UNK 0.0278 16 H6 -4.8575 -3.3462 -1.6282 H 1 UNK 0.0278 17 H7 -3.0022 -2.7532 -5.8257 H 1 UNK 0.1081 @BOND 1 8 9 2 2 8 4 1 3 5 4 ar 4 5 6 ar 5 4 3 ar 6 6 1 ar 7 3 7 1 8 3 2 ar 9 1 2 ar 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 8 17 1 @MOLECULE FDBF07251 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9292 0.1598 -0.1181 C.2 1 UNK 0.1430 2 O 0.3127 -0.6581 -0.8011 O.2 1 UNK -0.2988 3 C1 2.4594 0.2095 -0.0224 C.3 1 UNK 0.0837 4 C2 2.8602 1.6576 0.2720 C.3 1 UNK -0.0373 5 C3 2.8879 -0.7130 1.1213 C.3 1 UNK -0.0373 6 N 2.9820 -0.2345 -1.3216 N.am 1 UNK -0.3063 7 C4 4.3046 -0.2609 -1.6612 C.2 1 UNK 0.2007 8 O1 5.2474 0.0802 -0.9548 O.2 1 UNK -0.2795 9 H 0.3818 0.8854 0.5098 H 1 UNK 0.1049 10 H1 2.4228 2.0057 1.2148 H 1 UNK 0.0254 11 H2 2.5107 2.3286 -0.5209 H 1 UNK 0.0254 12 H3 3.9449 1.7716 0.3529 H 1 UNK 0.0254 13 H4 2.4862 -0.3633 2.0800 H 1 UNK 0.0254 14 H5 3.9772 -0.7625 1.2160 H 1 UNK 0.0254 15 H6 2.5218 -1.7355 0.9710 H 1 UNK 0.0254 16 H7 2.3049 -0.6275 -1.9768 H 1 UNK 0.1494 17 H8 4.4484 -0.6195 -2.6990 H 1 UNK 0.1251 @BOND 1 1 2 2 2 1 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 am 7 7 8 2 8 1 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 7 17 1 @MOLECULE FDBF07252 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.7720 -2.7580 -6.2400 C.3 1 UNK 0.0178 2 C1 -3.2920 -3.9090 -7.1040 C.3 1 UNK -0.0469 3 C2 -3.0020 -1.4310 -6.9670 C.3 1 UNK -0.0469 4 N -1.3380 -2.9390 -5.9970 N.am 1 UNK -0.3086 5 C3 -0.5100 -3.0120 -7.0030 C.2 1 UNK 0.2511 6 O -0.9600 -2.8200 -8.2650 O.2 1 UNK -0.2696 7 C4 0.9110 -3.3030 -6.7650 C.ar 1 UNK 0.0767 8 S 2.1640 -3.3400 -7.9970 S.2 1 UNK -0.0918 9 C5 3.3560 -3.7290 -6.8400 C.ar 1 UNK -0.0233 10 C6 2.8220 -3.8260 -5.6190 C.ar 1 UNK -0.0511 11 C7 1.4670 -3.5940 -5.5540 C.ar 1 UNK -0.0312 12 C8 0.6760 -3.6550 -4.2720 C.3 1 UNK -0.0385 13 H -3.2939 -2.7488 -5.3060 H 1 UNK 0.0493 14 H1 -2.7699 -3.9180 -8.0379 H 1 UNK 0.0247 15 H2 -4.3388 -3.7768 -7.2818 H 1 UNK 0.0247 16 H3 -3.1309 -4.8370 -6.5964 H 1 UNK 0.0247 17 H4 -2.4798 -1.4408 -7.9009 H 1 UNK 0.0247 18 H5 -2.6382 -0.6259 -6.3634 H 1 UNK 0.0247 19 H6 -4.0487 -1.2986 -7.1450 H 1 UNK 0.0247 20 H7 -0.9995 -3.0055 -5.0749 H 1 UNK 0.1493 21 H8 4.3555 -3.8704 -7.0544 H 1 UNK 0.0694 22 H9 3.3846 -4.0580 -4.7855 H 1 UNK 0.0626 23 H10 -0.3518 -3.4389 -4.4765 H 1 UNK 0.0278 24 H11 1.0612 -2.9349 -3.5807 H 1 UNK 0.0278 25 H12 0.7573 -4.6345 -3.8490 H 1 UNK 0.0278 @BOND 1 6 5 2 2 8 9 ar 3 8 7 ar 4 2 1 1 5 5 7 1 6 5 4 am 7 3 1 1 8 9 10 ar 9 7 11 ar 10 1 4 1 11 10 11 ar 12 11 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 4 20 1 21 9 21 1 22 10 22 1 23 12 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF07253 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1980 -0.5880 1.3490 C.3 1 UNK -0.0281 2 C1 -2.5060 0.5840 0.4160 C.3 1 UNK 0.0946 3 C2 -2.2250 1.9020 1.1410 C.3 1 UNK -0.0281 4 O -1.6820 0.4960 -0.7480 O.3 1 UNK -0.4894 5 C3 -2.1270 -0.2910 -1.7600 C.ar 1 UNK 0.1211 6 C4 -3.2800 -1.0500 -1.5910 C.ar 1 UNK -0.0170 7 C5 -3.7370 -1.8450 -2.6180 C.ar 1 UNK -0.0470 8 C6 -3.0300 -1.8950 -3.8260 C.ar 1 UNK -0.0586 9 C7 -1.8660 -1.1310 -3.9830 C.ar 1 UNK -0.0581 10 C8 -1.4250 -0.3410 -2.9590 C.ar 1 UNK -0.0199 11 C9 -4.9890 -2.6640 -2.4420 C.3 1 UNK -0.0396 12 H -2.3947 -1.5092 0.8414 H 1 UNK 0.0265 13 H1 -2.8155 -0.5220 2.2204 H 1 UNK 0.0265 14 H2 -1.1684 -0.5528 1.6380 H 1 UNK 0.0265 15 H3 -3.5358 0.5483 0.1277 H 1 UNK 0.0727 16 H4 -1.1952 1.9379 1.4294 H 1 UNK 0.0265 17 H5 -2.8420 1.9682 2.0127 H 1 UNK 0.0265 18 H6 -2.4413 2.7215 0.4879 H 1 UNK 0.0265 19 H7 -3.7929 -1.0173 -0.6961 H 1 UNK 0.0657 20 H8 -3.3652 -2.4925 -4.5978 H 1 UNK 0.0620 21 H9 -1.3421 -1.1649 -4.8715 H 1 UNK 0.0619 22 H10 -0.5673 0.2208 -3.0761 H 1 UNK 0.0654 23 H11 -5.1853 -3.2128 -3.3393 H 1 UNK 0.0278 24 H12 -5.8135 -2.0147 -2.2335 H 1 UNK 0.0278 25 H13 -4.8575 -3.3462 -1.6282 H 1 UNK 0.0278 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 10 5 ar 5 7 11 1 6 7 6 ar 7 5 6 ar 8 5 4 1 9 4 2 1 10 2 3 1 11 2 1 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 6 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 FDBF07254 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6820 0.4960 -0.7480 O.3 1 UNK -0.5068 2 C -2.1270 -0.2910 -1.7600 C.ar 1 UNK 0.1171 3 C1 -3.2800 -1.0500 -1.5910 C.ar 1 UNK -0.0166 4 C2 -3.7370 -1.8450 -2.6180 C.ar 1 UNK -0.0368 5 C3 -3.0300 -1.8950 -3.8260 C.ar 1 UNK 0.0173 6 C4 -1.8660 -1.1310 -3.9830 C.ar 1 UNK -0.0478 7 C5 -1.4250 -0.3410 -2.9590 C.ar 1 UNK -0.0195 8 C6 -4.9890 -2.6640 -2.4420 C.3 1 UNK -0.0389 9 C7 -3.5060 -2.7440 -4.9250 C.2 1 UNK 0.1505 10 O1 -4.4920 -3.4350 -4.7740 O.2 1 UNK -0.2957 11 H -0.9054 1.0082 -0.8596 H 1 UNK 0.2921 12 H1 -3.7929 -1.0173 -0.6961 H 1 UNK 0.0657 13 H2 -1.3421 -1.1649 -4.8715 H 1 UNK 0.0626 14 H3 -0.5673 0.2208 -3.0761 H 1 UNK 0.0654 15 H4 -5.1853 -3.2128 -3.3393 H 1 UNK 0.0278 16 H5 -5.8135 -2.0147 -2.2335 H 1 UNK 0.0278 17 H6 -4.8575 -3.3462 -1.6282 H 1 UNK 0.0278 18 H7 -3.0022 -2.7532 -5.8257 H 1 UNK 0.1081 @BOND 1 9 10 2 2 9 5 1 3 6 5 ar 4 6 7 ar 5 5 4 ar 6 7 2 ar 7 4 8 1 8 4 3 ar 9 2 3 ar 10 2 1 1 11 1 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 18 9 18 1 @MOLECULE FDBF07255 30 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.8574 -3.2230 -4.6497 C.ar 1 UNK -0.0615 2 C1 -2.2240 -3.0342 -3.3216 C.ar 1 UNK -0.0582 3 C2 -1.2917 -2.5927 -2.3565 C.ar 1 UNK -0.0399 4 C3 0.0651 -2.4159 -2.7287 C.ar 1 UNK 0.0225 5 C4 0.3985 -2.5633 -4.0886 C.ar 1 UNK -0.0509 6 C5 -0.5521 -2.9601 -5.0386 C.ar 1 UNK -0.0611 7 C6 1.1308 -2.0438 -1.7106 C.2 1 UNK 0.1860 8 O 0.8008 -1.3310 -0.7577 O.2 1 UNK -0.2898 9 C7 2.6485 -2.4129 -1.8962 C.3 1 UNK 0.0913 10 C8 3.3543 -1.1757 -2.4956 C.3 1 UNK -0.0367 11 C9 3.2978 -2.6530 -0.5146 C.3 1 UNK -0.0367 12 N 2.9106 -3.5489 -2.7901 N.am 1 UNK -0.3057 13 C10 2.4407 -4.8150 -2.5351 C.2 1 UNK 0.2007 14 O1 1.7099 -5.1345 -1.6205 O.2 1 UNK -0.2795 15 C11 -1.8202 -2.3953 -0.9598 C.3 1 UNK -0.0390 16 H -2.5922 -3.5669 -5.3738 H 1 UNK 0.0618 17 H1 -3.2545 -3.2382 -3.0324 H 1 UNK 0.0620 18 H2 1.4040 -2.3754 -4.4479 H 1 UNK 0.0625 19 H3 -0.2696 -3.0756 -6.0822 H 1 UNK 0.0618 20 H4 3.2344 -0.2910 -1.8598 H 1 UNK 0.0254 21 H5 2.9654 -0.9251 -3.4874 H 1 UNK 0.0254 22 H6 4.4311 -1.3577 -2.6094 H 1 UNK 0.0254 23 H7 3.1781 -1.7833 0.1436 H 1 UNK 0.0254 24 H8 4.3744 -2.8404 -0.6119 H 1 UNK 0.0254 25 H9 2.8589 -3.5091 0.0060 H 1 UNK 0.0254 26 H10 3.6850 -3.4785 -3.4369 H 1 UNK 0.1494 27 H11 2.7926 -5.5343 -3.2962 H 1 UNK 0.1251 28 H12 -2.9119 -2.2830 -0.9725 H 1 UNK 0.0278 29 H13 -1.4539 -1.4745 -0.5025 H 1 UNK 0.0278 30 H14 -1.5743 -3.2579 -0.3358 H 1 UNK 0.0278 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 4 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 9 11 1 12 9 12 1 13 12 13 am 14 13 14 2 15 3 15 1 16 1 16 1 17 2 17 1 18 5 18 1 19 6 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 13 27 1 28 15 28 1 29 15 29 1 30 15 30 1 @MOLECULE FDBF07256 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1980 -0.5880 1.3490 C.3 1 UNK -0.0281 2 C1 -2.5060 0.5840 0.4160 C.3 1 UNK 0.0946 3 C2 -2.2250 1.9020 1.1410 C.3 1 UNK -0.0281 4 O -1.6820 0.4960 -0.7480 O.3 1 UNK -0.4894 5 C3 -2.1270 -0.2910 -1.7600 C.ar 1 UNK 0.1212 6 C4 -3.2800 -1.0500 -1.5910 C.ar 1 UNK -0.0164 7 C5 -3.7370 -1.8450 -2.6180 C.ar 1 UNK -0.0368 8 C6 -3.0300 -1.8950 -3.8260 C.ar 1 UNK 0.0173 9 C7 -1.8660 -1.1310 -3.9830 C.ar 1 UNK -0.0478 10 C8 -1.4250 -0.3410 -2.9590 C.ar 1 UNK -0.0193 11 C9 -4.9890 -2.6640 -2.4420 C.3 1 UNK -0.0389 12 C10 -3.5060 -2.7440 -4.9250 C.2 1 UNK 0.1505 13 O1 -4.4920 -3.4350 -4.7740 O.2 1 UNK -0.2957 14 H -2.3947 -1.5092 0.8414 H 1 UNK 0.0265 15 H1 -2.8155 -0.5220 2.2204 H 1 UNK 0.0265 16 H2 -1.1684 -0.5528 1.6380 H 1 UNK 0.0265 17 H3 -3.5358 0.5483 0.1277 H 1 UNK 0.0727 18 H4 -1.1952 1.9379 1.4294 H 1 UNK 0.0265 19 H5 -2.8420 1.9682 2.0127 H 1 UNK 0.0265 20 H6 -2.4413 2.7215 0.4879 H 1 UNK 0.0265 21 H7 -3.7929 -1.0173 -0.6961 H 1 UNK 0.0657 22 H8 -1.3421 -1.1649 -4.8715 H 1 UNK 0.0626 23 H9 -0.5673 0.2208 -3.0761 H 1 UNK 0.0654 24 H10 -5.1853 -3.2128 -3.3393 H 1 UNK 0.0278 25 H11 -5.8135 -2.0147 -2.2335 H 1 UNK 0.0278 26 H12 -4.8575 -3.3462 -1.6282 H 1 UNK 0.0278 27 H13 -3.0022 -2.7532 -5.8257 H 1 UNK 0.1081 @BOND 1 12 13 2 2 12 8 1 3 9 8 ar 4 9 10 ar 5 8 7 ar 6 10 5 ar 7 7 11 1 8 7 6 ar 9 5 6 ar 10 5 4 1 11 4 2 1 12 2 3 1 13 2 1 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 6 21 1 22 9 22 1 23 10 23 1 24 11 24 1 25 11 25 1 26 11 26 1 27 12 27 1 @MOLECULE FDBF07259 27 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.7847 0.1889 1.2251 C.3 1 UNK -0.0393 2 C1 1.3587 -1.0096 0.3527 C.3 1 UNK -0.0133 3 C2 2.0908 -0.6828 -0.9637 C.3 1 UNK -0.0456 4 C3 2.0108 0.8675 -1.0404 C.3 1 UNK -0.0456 5 C4 1.2612 1.2511 0.2515 C.3 1 UNK -0.0150 6 C5 -0.1567 0.7430 0.1306 C.ar 1 UNK -0.0391 7 C6 -0.1061 -0.6724 0.1599 C.ar 1 UNK -0.0196 8 C7 -1.2640 -1.4195 0.0359 C.ar 1 UNK 0.0369 9 C8 -2.4748 -0.7087 -0.0462 C.ar 1 UNK -0.0402 10 C9 -2.5122 0.6998 -0.0634 C.ar 1 UNK -0.0597 11 C10 -1.3384 1.4430 0.0124 C.ar 1 UNK -0.0579 12 N -1.3544 -2.8180 -0.0121 N.am 1 UNK -0.2878 13 C11 -0.3715 -3.7289 -0.2477 C.2 1 UNK 0.2041 14 O -0.5835 -4.9365 -0.2629 O.2 1 UNK -0.2792 15 H 2.8684 0.2428 1.3790 H 1 UNK 0.0277 16 H1 1.2827 0.2089 2.2012 H 1 UNK 0.0277 17 H2 1.5787 -1.9719 0.8129 H 1 UNK 0.0350 18 H3 1.6273 -1.1540 -1.8371 H 1 UNK 0.0271 19 H4 3.1391 -0.9986 -0.9156 H 1 UNK 0.0271 20 H5 1.4901 1.1983 -1.9456 H 1 UNK 0.0271 21 H6 3.0212 1.2915 -1.0467 H 1 UNK 0.0271 22 H7 1.3588 2.2871 0.5781 H 1 UNK 0.0349 23 H8 -3.4198 -1.2427 -0.1267 H 1 UNK 0.0636 24 H9 -3.4697 1.2091 -0.1452 H 1 UNK 0.0618 25 H10 -1.3577 2.5271 -0.0068 H 1 UNK 0.0620 26 H11 -2.2745 -3.2375 0.0445 H 1 UNK 0.1545 27 H12 0.6175 -3.3176 -0.4720 H 1 UNK 0.1255 @BOND 1 2 1 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 1 1 6 5 6 1 7 6 7 ar 8 2 7 1 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 6 11 ar 14 8 12 1 15 12 13 am 16 13 14 2 17 1 15 1 18 1 16 1 19 2 17 1 20 3 18 1 21 3 19 1 22 4 20 1 23 4 21 1 24 5 22 1 25 9 23 1 26 10 24 1 27 11 25 1 28 12 26 1 29 13 27 1 @MOLECULE FDBF07261 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4623 -0.2456 0.1323 C.ar 1 UNK -0.0604 2 C1 -1.0955 1.1024 0.1513 C.ar 1 UNK -0.0425 3 C2 0.2371 1.4700 -0.0190 C.ar 1 UNK 0.0729 4 C3 1.2223 0.4963 -0.2523 C.ar 1 UNK 0.0507 5 C4 0.8452 -0.8578 -0.2495 C.ar 1 UNK -0.0392 6 C5 -0.4886 -1.2221 -0.0522 C.ar 1 UNK -0.0599 7 N 2.5672 0.8647 -0.4738 N.am 1 UNK -0.2870 8 C6 3.4757 0.1612 -1.2184 C.2 1 UNK 0.2042 9 O 4.6199 0.5533 -1.4088 O.2 1 UNK -0.2792 10 C7 0.5499 2.8545 0.0018 C.1 1 UNK 0.1010 11 N1 0.8425 3.9941 0.0061 N.1 1 UNK -0.1908 12 H -2.5032 -0.5312 0.2651 H 1 UNK 0.0618 13 H1 -1.8696 1.8579 0.2909 H 1 UNK 0.0631 14 H2 1.5802 -1.6512 -0.3565 H 1 UNK 0.0636 15 H3 -0.7658 -2.2750 -0.0388 H 1 UNK 0.0618 16 H4 2.8902 1.7927 -0.2089 H 1 UNK 0.1546 17 H5 3.0852 -0.7606 -1.6899 H 1 UNK 0.1255 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 4 7 1 8 7 8 am 9 8 9 2 10 3 10 1 11 10 11 3 12 1 12 1 13 2 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 8 17 1 @MOLECULE FDBF07262 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6690 -1.9390 -5.3710 C.ar 1 UNK 0.0482 2 C1 4.7820 -1.9710 -6.1990 C.ar 1 UNK -0.0214 3 C2 4.7270 -2.6470 -7.4040 C.ar 1 UNK 0.0441 4 C3 3.5590 -3.2820 -7.7890 C.ar 1 UNK -0.0249 5 C4 2.4460 -3.2460 -6.9680 C.ar 1 UNK 0.0441 6 C5 2.4980 -2.5760 -5.7600 C.ar 1 UNK -0.0214 7 Cl 0.9830 -4.0430 -7.4550 Cl 1 UNK -0.0834 8 Cl1 6.1220 -2.6950 -8.4360 Cl 1 UNK -0.0834 9 C6 2.1580 -0.0520 -1.2230 C.2 1 UNK 0.2104 10 O 2.5770 0.5720 -0.2720 O.2 1 UNK -0.2788 11 N 2.9920 -0.3930 -2.2250 N.am 1 UNK -0.2189 12 C7 2.6740 -1.0810 -3.3370 C.2 1 UNK 0.3221 13 N1 3.7240 -1.2590 -4.1460 N.am 1 UNK -0.1924 14 C8 4.8440 -0.7090 -3.6350 C.2 1 UNK 0.2453 15 C9 4.4310 -0.0910 -2.3140 C.3 1 UNK 0.1008 16 O1 5.9510 -0.7090 -4.1300 O.2 1 UNK -0.2730 17 O2 1.5560 -1.4870 -3.5830 O.2 1 UNK -0.2512 18 H 5.6503 -1.4906 -5.9157 H 1 UNK 0.0651 19 H1 3.5183 -3.7833 -8.6902 H 1 UNK 0.0647 20 H2 1.6675 -2.5492 -5.1479 H 1 UNK 0.0651 21 H3 1.1628 -0.3220 -1.2653 H 1 UNK 0.1258 22 H4 4.6001 0.9655 -2.3171 H 1 UNK 0.0566 23 H5 4.9880 -0.4730 -1.4841 H 1 UNK 0.0566 @BOND 1 8 3 1 2 4 3 ar 3 4 5 ar 4 7 5 1 5 3 2 ar 6 5 6 ar 7 2 1 ar 8 6 1 ar 9 1 13 1 10 13 14 am 11 13 12 am 12 16 14 2 13 14 15 1 14 17 12 2 15 12 11 am 16 15 11 1 17 11 9 am 18 9 10 2 19 2 18 1 20 4 19 1 21 6 20 1 22 9 21 1 23 15 22 1 24 15 23 1 @MOLECULE FDBF07263 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7050 -0.4470 -1.2840 C.3 1 UNK 0.0128 2 C1 3.6690 -1.9390 -5.3710 C.ar 1 UNK 0.0482 3 C2 4.7820 -1.9710 -6.1990 C.ar 1 UNK -0.0214 4 C3 4.7270 -2.6470 -7.4040 C.ar 1 UNK 0.0441 5 C4 3.5590 -3.2820 -7.7890 C.ar 1 UNK -0.0249 6 C5 2.4460 -3.2460 -6.9680 C.ar 1 UNK 0.0441 7 C6 2.4980 -2.5760 -5.7600 C.ar 1 UNK -0.0214 8 Cl 0.9830 -4.0430 -7.4550 Cl 1 UNK -0.0834 9 Cl1 6.1220 -2.6950 -8.4360 Cl 1 UNK -0.0834 10 C7 2.1580 -0.0520 -1.2230 C.2 1 UNK 0.2203 11 O 2.5770 0.5720 -0.2720 O.2 1 UNK -0.2754 12 N 2.9920 -0.3930 -2.2250 N.am 1 UNK -0.2166 13 C8 2.6740 -1.0810 -3.3370 C.2 1 UNK 0.3223 14 N1 3.7240 -1.2590 -4.1460 N.am 1 UNK -0.1924 15 C9 4.8440 -0.7090 -3.6350 C.2 1 UNK 0.2453 16 C10 4.4310 -0.0910 -2.3140 C.3 1 UNK 0.1011 17 O1 5.9510 -0.7090 -4.1300 O.2 1 UNK -0.2730 18 O2 1.5560 -1.4870 -3.5830 O.2 1 UNK -0.2512 19 H 0.5200 -0.9875 -2.1887 H 1 UNK 0.0323 20 H1 0.0952 0.4320 -1.2626 H 1 UNK 0.0323 21 H2 0.4681 -1.0660 -0.4440 H 1 UNK 0.0323 22 H3 5.6503 -1.4906 -5.9157 H 1 UNK 0.0651 23 H4 3.5183 -3.7833 -8.6902 H 1 UNK 0.0647 24 H5 1.6675 -2.5492 -5.1479 H 1 UNK 0.0651 25 H6 4.6001 0.9655 -2.3171 H 1 UNK 0.0566 26 H7 4.9880 -0.4730 -1.4841 H 1 UNK 0.0566 @BOND 1 9 4 1 2 5 4 ar 3 5 6 ar 4 8 6 1 5 4 3 ar 6 6 7 ar 7 3 2 ar 8 7 2 ar 9 2 14 1 10 14 15 am 11 14 13 am 12 17 15 2 13 15 16 1 14 18 13 2 15 13 12 am 16 16 12 1 17 12 10 am 18 1 10 1 19 10 11 2 20 1 19 1 21 1 20 1 22 1 21 1 23 3 22 1 24 5 23 1 25 7 24 1 26 16 25 1 27 16 26 1 @MOLECULE FDBF07265 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7760 2.8570 4.2260 C.3 1 UNK -0.0652 2 C1 5.5700 2.5450 5.5770 C.3 1 UNK -0.0538 3 C2 5.9970 3.7710 6.4270 C.3 1 UNK -0.0300 4 C3 6.3300 5.1470 5.7320 C.3 1 UNK 0.0442 5 O 7.6320 5.3550 5.1060 O.3 1 UNK -0.3950 6 H 4.5382 1.9383 3.7318 H 1 UNK 0.0230 7 H1 5.3854 3.4594 3.5852 H 1 UNK 0.0230 8 H2 3.8727 3.3823 4.4564 H 1 UNK 0.0230 9 H3 6.4564 2.0055 5.3161 H 1 UNK 0.0263 10 H4 4.8830 2.0002 6.1903 H 1 UNK 0.0263 11 H5 6.8736 3.4798 6.9671 H 1 UNK 0.0287 12 H6 5.1155 3.9925 6.9916 H 1 UNK 0.0287 13 H7 5.5942 5.2932 4.9691 H 1 UNK 0.0557 14 H8 6.3379 5.8382 6.5488 H 1 UNK 0.0557 15 H9 7.7218 4.7636 4.3424 H 1 UNK 0.2094 @BOND 1 1 2 1 2 5 4 1 3 2 3 1 4 4 3 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 FDBF07266 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5700 2.5450 5.5770 C.3 1 UNK -0.0632 2 C1 5.9970 3.7710 6.4270 C.3 1 UNK -0.0323 3 C2 6.3300 5.1470 5.7320 C.3 1 UNK 0.0471 4 O 7.6320 5.3550 5.1060 O.3 1 UNK -0.3830 5 C3 7.8380 5.1290 3.6770 C.3 1 UNK 0.0364 6 H 5.3878 1.7104 6.2213 H 1 UNK 0.0230 7 H1 6.3507 2.2996 4.8876 H 1 UNK 0.0230 8 H2 4.6771 2.7796 5.0360 H 1 UNK 0.0230 9 H3 6.8736 3.4798 6.9671 H 1 UNK 0.0285 10 H4 5.1155 3.9925 6.9916 H 1 UNK 0.0285 11 H5 5.5942 5.2932 4.9691 H 1 UNK 0.0559 12 H6 6.3379 5.8382 6.5488 H 1 UNK 0.0559 13 H7 8.8569 5.3383 3.4260 H 1 UNK 0.0523 14 H8 7.1931 5.7738 3.1173 H 1 UNK 0.0523 15 H9 7.6148 4.1094 3.4413 H 1 UNK 0.0523 @BOND 1 5 4 1 2 4 3 1 3 1 2 1 4 3 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 FDBF07267 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.3300 5.1470 5.7320 C.3 1 UNK 0.0364 2 O 7.6320 5.3550 5.1060 O.3 1 UNK -0.3828 3 C1 7.8380 5.1290 3.6770 C.3 1 UNK 0.0521 4 C2 8.3880 3.7020 3.3440 C.3 1 UNK 0.0108 5 C3 7.1860 2.8250 3.6140 C.3 1 UNK -0.0333 6 N 7.3700 1.4130 3.5020 N.4 1 UNK 0.2186 7 H 6.3973 5.3675 6.7769 H 1 UNK 0.0523 8 H1 6.0299 4.1283 5.6010 H 1 UNK 0.0523 9 H2 5.6083 5.7927 5.2770 H 1 UNK 0.0523 10 H3 6.9015 5.2567 3.1754 H 1 UNK 0.0561 11 H4 8.5730 5.8342 3.3494 H 1 UNK 0.0561 12 H5 8.6961 3.6339 2.3216 H 1 UNK 0.0339 13 H6 9.2531 3.4318 3.9127 H 1 UNK 0.0339 14 H7 6.4205 3.1058 2.9212 H 1 UNK 0.0814 15 H8 6.9489 2.9915 4.6440 H 1 UNK 0.0814 16 H9 7.6013 1.1757 2.5373 H 1 UNK 0.1994 17 H10 6.5103 0.9356 3.7728 H 1 UNK 0.1994 18 H11 8.1298 1.1194 4.1159 H 1 UNK 0.1994 @BOND 1 4 5 1 2 4 3 1 3 6 5 1 4 3 2 1 5 2 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 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF07268 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.7760 2.8570 4.2260 C.3 1 UNK -0.0652 2 C1 5.5700 2.5450 5.5770 C.3 1 UNK -0.0538 3 C2 5.9970 3.7710 6.4270 C.3 1 UNK -0.0297 4 C3 6.3300 5.1470 5.7320 C.3 1 UNK 0.0473 5 O 7.6320 5.3550 5.1060 O.3 1 UNK -0.3830 6 C4 7.8380 5.1290 3.6770 C.3 1 UNK 0.0364 7 H 4.5382 1.9383 3.7318 H 1 UNK 0.0230 8 H1 5.3854 3.4594 3.5852 H 1 UNK 0.0230 9 H2 3.8727 3.3823 4.4564 H 1 UNK 0.0230 10 H3 6.4564 2.0055 5.3161 H 1 UNK 0.0263 11 H4 4.8830 2.0002 6.1903 H 1 UNK 0.0263 12 H5 6.8736 3.4798 6.9671 H 1 UNK 0.0287 13 H6 5.1155 3.9925 6.9916 H 1 UNK 0.0287 14 H7 5.5942 5.2932 4.9691 H 1 UNK 0.0560 15 H8 6.3379 5.8382 6.5488 H 1 UNK 0.0560 16 H9 8.8569 5.3383 3.4260 H 1 UNK 0.0523 17 H10 7.1931 5.7738 3.1173 H 1 UNK 0.0523 18 H11 7.6148 4.1094 3.4413 H 1 UNK 0.0523 @BOND 1 6 5 1 2 1 2 1 3 5 4 1 4 2 3 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 3 13 1 13 4 14 1 14 4 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF07269 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.5700 2.5450 5.5770 C.3 1 UNK -0.0632 2 C1 5.9970 3.7710 6.4270 C.3 1 UNK -0.0323 3 C2 6.3300 5.1470 5.7320 C.3 1 UNK 0.0474 4 O 7.6320 5.3550 5.1060 O.3 1 UNK -0.3800 5 C3 7.8380 5.1290 3.6770 C.3 1 UNK 0.0448 6 C4 8.3880 3.7020 3.3440 C.3 1 UNK -0.0416 7 H 5.3878 1.7104 6.2213 H 1 UNK 0.0230 8 H1 6.3507 2.2996 4.8876 H 1 UNK 0.0230 9 H2 4.6771 2.7796 5.0360 H 1 UNK 0.0230 10 H3 6.8736 3.4798 6.9671 H 1 UNK 0.0285 11 H4 5.1155 3.9925 6.9916 H 1 UNK 0.0285 12 H5 5.5942 5.2932 4.9691 H 1 UNK 0.0560 13 H6 6.3379 5.8382 6.5488 H 1 UNK 0.0560 14 H7 6.9015 5.2567 3.1754 H 1 UNK 0.0557 15 H8 8.5730 5.8342 3.3494 H 1 UNK 0.0557 16 H9 7.6790 2.9644 3.6574 H 1 UNK 0.0252 17 H10 9.3139 3.5478 3.8577 H 1 UNK 0.0252 18 H11 8.5471 3.6183 2.2892 H 1 UNK 0.0252 @BOND 1 6 5 1 2 5 4 1 3 4 3 1 4 1 2 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 3 12 1 12 3 13 1 13 5 14 1 14 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 @MOLECULE FDBF07271 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2740 1.4320 -0.2530 C.3 1 UNK -0.0387 2 C1 0.1960 -0.0940 -0.1730 C.3 1 UNK 0.0564 3 O 0.8610 -0.5450 1.0090 O.3 1 UNK -0.3713 4 C2 0.3240 -0.0100 2.2210 C.3 1 UNK 0.0905 5 C3 -1.1380 -0.4400 2.3630 C.3 1 UNK -0.0004 6 C4 -1.9240 0.0380 1.1380 C.3 1 UNK -0.0053 7 C5 -1.2720 -0.5280 -0.1270 C.3 1 UNK -0.0217 8 N -1.7110 0.1550 3.5770 N.4 1 UNK 0.2224 9 H 1.2995 1.7355 -0.2852 H 1 UNK 0.0254 10 H1 -0.1975 1.8588 0.6075 H 1 UNK 0.0254 11 H2 -0.2255 1.7688 -1.1373 H 1 UNK 0.0254 12 H3 0.6688 -0.5199 -1.0332 H 1 UNK 0.0593 13 H4 0.3810 1.0582 2.1957 H 1 UNK 0.0616 14 H5 0.8868 -0.3769 3.0538 H 1 UNK 0.0616 15 H6 -1.1935 -1.5063 2.4331 H 1 UNK 0.0873 16 H7 -1.9124 1.1072 1.0995 H 1 UNK 0.0321 17 H8 -2.9368 -0.3008 1.2044 H 1 UNK 0.0321 18 H9 -1.3292 -1.5964 -0.1120 H 1 UNK 0.0292 19 H10 -1.7836 -0.1592 -0.9914 H 1 UNK 0.0292 20 H11 -1.6600 1.1718 3.5140 H 1 UNK 0.1998 21 H12 -1.1854 -0.1620 4.3917 H 1 UNK 0.1998 22 H13 -2.6856 -0.1315 3.6686 H 1 UNK 0.1998 @BOND 1 1 2 1 2 2 3 1 3 2 7 1 4 3 4 1 5 4 5 1 6 5 6 1 7 5 8 1 8 6 7 1 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 6 17 1 18 7 18 1 19 7 19 1 20 8 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF07272 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5500 1.3110 -0.0310 C.3 1 UNK -0.0362 2 C1 0.5930 -0.1950 0.0140 C.ar 1 UNK -0.0088 3 C2 0.5030 -0.8550 1.2300 C.ar 1 UNK 0.1230 4 C3 0.5370 -2.2420 1.2680 C.ar 1 UNK -0.0197 5 C4 0.6720 -2.9610 0.0960 C.ar 1 UNK -0.0583 6 C5 0.7680 -2.2990 -1.1150 C.ar 1 UNK -0.0613 7 C6 0.7290 -0.9180 -1.1550 C.ar 1 UNK -0.0554 8 O 0.3700 -0.1460 2.3820 O.3 1 UNK -0.4948 9 C7 0.1620 -0.8920 3.5830 C.3 1 UNK 0.0788 10 H 0.6321 1.6400 -1.0459 H 1 UNK 0.0279 11 H1 1.3633 1.7082 0.5396 H 1 UNK 0.0279 12 H2 -0.3759 1.6539 0.3813 H 1 UNK 0.0279 13 H3 0.4615 -2.7359 2.1710 H 1 UNK 0.0654 14 H4 0.7012 -3.9922 0.1239 H 1 UNK 0.0619 15 H5 0.8689 -2.8371 -1.9898 H 1 UNK 0.0618 16 H6 0.8016 -0.4264 -2.0595 H 1 UNK 0.0621 17 H7 0.0742 -0.2190 4.4102 H 1 UNK 0.0660 18 H8 0.9918 -1.5481 3.7436 H 1 UNK 0.0660 19 H9 -0.7357 -1.4675 3.4945 H 1 UNK 0.0660 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 1 2 1 5 2 3 ar 6 5 4 ar 7 3 4 ar 8 3 8 1 9 8 9 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 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF07273 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0380 -0.9200 6.2400 C.3 1 UNK 0.0491 2 C1 -1.3860 -0.4280 6.1840 C.2 1 UNK 0.2171 3 N -1.7130 0.5090 5.3600 N.am 1 UNK -0.3181 4 O -2.3180 -0.9670 6.9970 O.2 1 UNK -0.2755 5 C2 -3.0960 0.9870 5.3060 C.3 1 UNK 0.0001 6 C3 0.0630 -2.9320 4.7510 C.ar 1 UNK -0.0581 7 C4 0.0620 -2.4120 6.0320 C.ar 1 UNK -0.0386 8 C5 0.0740 -3.2620 7.1220 C.ar 1 UNK -0.0581 9 C6 0.0960 -4.6310 6.9320 C.ar 1 UNK -0.0615 10 C7 0.1020 -5.1500 5.6510 C.ar 1 UNK -0.0617 11 C8 0.0860 -4.3010 4.5600 C.ar 1 UNK -0.0615 12 H 0.6105 -0.4435 5.4719 H 1 UNK 0.0407 13 H1 0.4590 -0.6861 7.1955 H 1 UNK 0.0407 14 H2 -1.0326 0.9028 4.7673 H 1 UNK 0.1484 15 H3 -3.6878 0.4474 6.0155 H 1 UNK 0.0426 16 H4 -3.4887 0.8322 4.3228 H 1 UNK 0.0426 17 H5 -3.1220 2.0307 5.5402 H 1 UNK 0.0426 18 H6 0.0466 -2.2979 3.9370 H 1 UNK 0.0620 19 H7 0.0665 -2.8742 8.0783 H 1 UNK 0.0620 20 H8 0.1079 -5.2651 7.7461 H 1 UNK 0.0618 21 H9 0.1184 -6.1720 5.5088 H 1 UNK 0.0618 22 H10 0.0912 -4.6889 3.6037 H 1 UNK 0.0618 @BOND 1 11 6 ar 2 11 10 ar 3 6 7 ar 4 5 3 1 5 3 2 am 6 10 9 ar 7 7 1 1 8 7 8 ar 9 2 1 1 10 2 4 2 11 9 8 ar 12 1 12 1 13 1 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 9 20 1 21 10 21 1 22 11 22 1 @MOLECULE FDBF07274 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6000 -0.6080 7.5160 O.3 1 UNK -0.3738 2 C 1.2440 0.6670 7.5710 C.3 1 UNK 0.0371 3 C1 0.0380 -0.9200 6.2400 C.3 1 UNK 0.1233 4 C2 -1.3860 -0.4280 6.1840 C.2 1 UNK 0.2386 5 N -1.7130 0.5090 5.3600 N.am 1 UNK -0.3165 6 O1 -2.3180 -0.9670 6.9970 O.2 1 UNK -0.2733 7 C3 -3.0960 0.9870 5.3060 C.3 1 UNK 0.0001 8 H 1.6368 0.8261 8.5535 H 1 UNK 0.0524 9 H1 0.5350 1.4349 7.3417 H 1 UNK 0.0524 10 H2 2.0422 0.6944 6.8590 H 1 UNK 0.0524 11 H3 0.6105 -0.4433 5.4720 H 1 UNK 0.0656 12 H4 0.0553 -1.9796 6.0922 H 1 UNK 0.0656 13 H5 -1.0326 0.9028 4.7673 H 1 UNK 0.1484 14 H6 -3.6878 0.4474 6.0155 H 1 UNK 0.0426 15 H7 -3.4887 0.8322 4.3228 H 1 UNK 0.0426 16 H8 -3.1220 2.0307 5.5402 H 1 UNK 0.0426 @BOND 1 7 5 1 2 5 4 am 3 4 3 1 4 4 6 2 5 3 1 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 5 13 1 13 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF07275 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0380 -0.9200 6.2400 C.3 1 UNK 0.0493 2 C1 -1.3860 -0.4280 6.1840 C.2 1 UNK 0.2171 3 N -1.7130 0.5090 5.3600 N.am 1 UNK -0.3181 4 O -2.3180 -0.9670 6.9970 O.2 1 UNK -0.2755 5 C2 -3.0960 0.9870 5.3060 C.3 1 UNK 0.0001 6 C3 0.0630 -2.9320 4.7510 C.ar 1 UNK -0.0468 7 C4 0.0620 -2.4120 6.0320 C.ar 1 UNK -0.0357 8 C5 0.0740 -3.2620 7.1220 C.ar 1 UNK -0.0579 9 C6 0.0960 -4.6310 6.9320 C.ar 1 UNK -0.0615 10 C7 0.1020 -5.1500 5.6510 C.ar 1 UNK -0.0615 11 C8 0.0860 -4.3010 4.5600 C.ar 1 UNK -0.0586 12 C9 0.0450 -2.0060 3.5620 C.3 1 UNK -0.0394 13 H 0.6105 -0.4435 5.4719 H 1 UNK 0.0407 14 H1 0.4590 -0.6861 7.1955 H 1 UNK 0.0407 15 H2 -1.0326 0.9028 4.7673 H 1 UNK 0.1484 16 H3 -3.6878 0.4474 6.0155 H 1 UNK 0.0426 17 H4 -3.4887 0.8322 4.3228 H 1 UNK 0.0426 18 H5 -3.1220 2.0307 5.5402 H 1 UNK 0.0426 19 H6 0.0665 -2.8742 8.0783 H 1 UNK 0.0620 20 H7 0.1079 -5.2651 7.7461 H 1 UNK 0.0618 21 H8 0.1184 -6.1720 5.5088 H 1 UNK 0.0618 22 H9 0.0912 -4.6889 3.6037 H 1 UNK 0.0620 23 H10 0.0485 -2.5827 2.6607 H 1 UNK 0.0278 24 H11 0.9104 -1.3772 3.5865 H 1 UNK 0.0278 25 H12 -0.8367 -1.4007 3.5947 H 1 UNK 0.0278 @BOND 1 12 6 1 2 11 6 ar 3 11 10 ar 4 6 7 ar 5 5 3 1 6 3 2 am 7 10 9 ar 8 7 1 1 9 7 8 ar 10 2 1 1 11 2 4 2 12 9 8 ar 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 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 FDBF07276 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6000 -0.6080 7.5160 O.3 1 UNK -0.3659 2 C 1.2440 0.6670 7.5710 C.3 1 UNK 0.0379 3 C1 0.0380 -0.9200 6.2400 C.3 1 UNK 0.1588 4 C2 -1.3860 -0.4280 6.1840 C.2 1 UNK 0.2462 5 N -1.7130 0.5090 5.3600 N.am 1 UNK -0.3160 6 O1 -2.3180 -0.9670 6.9970 O.2 1 UNK -0.2726 7 C3 -3.0960 0.9870 5.3060 C.3 1 UNK 0.0001 8 C4 0.0630 -2.9320 4.7510 C.ar 1 UNK -0.0556 9 C5 0.0620 -2.4120 6.0320 C.ar 1 UNK -0.0101 10 C6 0.0740 -3.2620 7.1220 C.ar 1 UNK -0.0556 11 C7 0.0960 -4.6310 6.9320 C.ar 1 UNK -0.0614 12 C8 0.1020 -5.1500 5.6510 C.ar 1 UNK -0.0617 13 C9 0.0860 -4.3010 4.5600 C.ar 1 UNK -0.0614 14 H 1.6368 0.8261 8.5535 H 1 UNK 0.0524 15 H1 0.5350 1.4349 7.3417 H 1 UNK 0.0524 16 H2 2.0422 0.6944 6.8590 H 1 UNK 0.0524 17 H3 0.6106 -0.4433 5.4720 H 1 UNK 0.0744 18 H4 -1.0326 0.9028 4.7673 H 1 UNK 0.1484 19 H5 -3.6878 0.4474 6.0155 H 1 UNK 0.0426 20 H6 -3.4887 0.8322 4.3228 H 1 UNK 0.0426 21 H7 -3.1220 2.0307 5.5402 H 1 UNK 0.0426 22 H8 0.0466 -2.2979 3.9370 H 1 UNK 0.0621 23 H9 0.0665 -2.8742 8.0783 H 1 UNK 0.0621 24 H10 0.1079 -5.2651 7.7461 H 1 UNK 0.0618 25 H11 0.1184 -6.1720 5.5088 H 1 UNK 0.0618 26 H12 0.0912 -4.6889 3.6037 H 1 UNK 0.0618 @BOND 1 13 8 ar 2 13 12 ar 3 8 9 ar 4 7 5 1 5 5 4 am 6 12 11 ar 7 9 3 1 8 9 10 ar 9 4 3 1 10 4 6 2 11 3 1 1 12 11 10 ar 13 1 2 1 14 2 14 1 15 2 15 1 16 2 16 1 17 3 17 1 18 5 18 1 19 7 19 1 20 7 20 1 21 7 21 1 22 8 22 1 23 10 23 1 24 11 24 1 25 12 25 1 26 13 26 1 @MOLECULE FDBF07277 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0380 -0.9200 6.2400 C.3 1 UNK 0.0494 2 C1 -1.3860 -0.4280 6.1840 C.2 1 UNK 0.2171 3 N -1.7130 0.5090 5.3600 N.am 1 UNK -0.3181 4 O -2.3180 -0.9670 6.9970 O.2 1 UNK -0.2755 5 C2 -3.0960 0.9870 5.3060 C.3 1 UNK 0.0001 6 O1 0.0500 -2.7760 2.3580 O.3 1 UNK -0.3904 7 C3 0.0630 -2.9320 4.7510 C.ar 1 UNK -0.0186 8 C4 0.0620 -2.4120 6.0320 C.ar 1 UNK -0.0333 9 C5 0.0740 -3.2620 7.1220 C.ar 1 UNK -0.0578 10 C6 0.0960 -4.6310 6.9320 C.ar 1 UNK -0.0615 11 C7 0.1020 -5.1500 5.6510 C.ar 1 UNK -0.0614 12 C8 0.0860 -4.3010 4.5600 C.ar 1 UNK -0.0561 13 C9 0.0450 -2.0060 3.5620 C.3 1 UNK 0.0695 14 H 0.6105 -0.4435 5.4719 H 1 UNK 0.0407 15 H1 0.4590 -0.6861 7.1955 H 1 UNK 0.0407 16 H2 -1.0326 0.9028 4.7673 H 1 UNK 0.1484 17 H3 -3.6878 0.4474 6.0155 H 1 UNK 0.0426 18 H4 -3.4887 0.8322 4.3228 H 1 UNK 0.0426 19 H5 -3.1220 2.0307 5.5402 H 1 UNK 0.0426 20 H6 0.0384 -2.1799 1.5929 H 1 UNK 0.2098 21 H7 0.0665 -2.8742 8.0783 H 1 UNK 0.0620 22 H8 0.1079 -5.2651 7.7461 H 1 UNK 0.0618 23 H9 0.1184 -6.1720 5.5088 H 1 UNK 0.0618 24 H10 0.0912 -4.6889 3.6037 H 1 UNK 0.0621 25 H11 -0.8368 -1.4008 3.5946 H 1 UNK 0.0607 26 H12 0.9104 -1.3772 3.5867 H 1 UNK 0.0607 @BOND 1 6 13 1 2 13 7 1 3 12 7 ar 4 12 11 ar 5 7 8 ar 6 5 3 1 7 3 2 am 8 11 10 ar 9 8 1 1 10 8 9 ar 11 2 1 1 12 2 4 2 13 10 9 ar 14 1 14 1 15 1 15 1 16 3 16 1 17 5 17 1 18 5 18 1 19 5 19 1 20 6 20 1 21 9 21 1 22 10 22 1 23 11 23 1 24 12 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBF07278 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6000 -0.6080 7.5160 O.3 1 UNK -0.3659 2 C 1.2440 0.6670 7.5710 C.3 1 UNK 0.0379 3 C1 0.0380 -0.9200 6.2400 C.3 1 UNK 0.1591 4 C2 -1.3860 -0.4280 6.1840 C.2 1 UNK 0.2462 5 N -1.7130 0.5090 5.3600 N.am 1 UNK -0.3160 6 O1 -2.3180 -0.9670 6.9970 O.2 1 UNK -0.2726 7 C3 -3.0960 0.9870 5.3060 C.3 1 UNK 0.0001 8 C4 0.0630 -2.9320 4.7510 C.ar 1 UNK -0.0443 9 C5 0.0620 -2.4120 6.0320 C.ar 1 UNK -0.0072 10 C6 0.0740 -3.2620 7.1220 C.ar 1 UNK -0.0554 11 C7 0.0960 -4.6310 6.9320 C.ar 1 UNK -0.0614 12 C8 0.1020 -5.1500 5.6510 C.ar 1 UNK -0.0615 13 C9 0.0860 -4.3010 4.5600 C.ar 1 UNK -0.0585 14 C10 0.0450 -2.0060 3.5620 C.3 1 UNK -0.0394 15 H 1.6368 0.8261 8.5535 H 1 UNK 0.0524 16 H1 0.5350 1.4349 7.3417 H 1 UNK 0.0524 17 H2 2.0422 0.6944 6.8590 H 1 UNK 0.0524 18 H3 0.6106 -0.4433 5.4720 H 1 UNK 0.0744 19 H4 -1.0326 0.9028 4.7673 H 1 UNK 0.1484 20 H5 -3.6878 0.4474 6.0155 H 1 UNK 0.0426 21 H6 -3.4887 0.8322 4.3228 H 1 UNK 0.0426 22 H7 -3.1220 2.0307 5.5402 H 1 UNK 0.0426 23 H8 0.0665 -2.8742 8.0783 H 1 UNK 0.0621 24 H9 0.1079 -5.2651 7.7461 H 1 UNK 0.0618 25 H10 0.1184 -6.1720 5.5088 H 1 UNK 0.0618 26 H11 0.0912 -4.6889 3.6037 H 1 UNK 0.0620 27 H12 0.0485 -2.5827 2.6607 H 1 UNK 0.0278 28 H13 0.9104 -1.3772 3.5865 H 1 UNK 0.0278 29 H14 -0.8367 -1.4007 3.5947 H 1 UNK 0.0278 @BOND 1 14 8 1 2 13 8 ar 3 13 12 ar 4 8 9 ar 5 7 5 1 6 5 4 am 7 12 11 ar 8 9 3 1 9 9 10 ar 10 4 3 1 11 4 6 2 12 3 1 1 13 11 10 ar 14 1 2 1 15 2 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 5 19 1 20 7 20 1 21 7 21 1 22 7 22 1 23 10 23 1 24 11 24 1 25 12 25 1 26 13 26 1 27 14 27 1 28 14 28 1 29 14 29 1 @MOLECULE FDBF07279 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0380 -0.9200 6.2400 C.3 1 UNK 0.0121 2 C1 -1.3860 -0.4280 6.1840 C.2 1 UNK 0.2097 3 N -1.7130 0.5090 5.3600 N.am 1 UNK -0.3186 4 O -2.3180 -0.9670 6.9970 O.2 1 UNK -0.2761 5 C2 -3.0960 0.9870 5.3060 C.3 1 UNK 0.0000 6 H 0.6297 -0.3811 5.5298 H 1 UNK 0.0322 7 H1 0.0641 -1.9640 6.0070 H 1 UNK 0.0322 8 H2 0.4308 -0.7640 7.2230 H 1 UNK 0.0322 9 H3 -1.0326 0.9028 4.7673 H 1 UNK 0.1483 10 H4 -3.6878 0.4474 6.0155 H 1 UNK 0.0426 11 H5 -3.4887 0.8322 4.3228 H 1 UNK 0.0426 12 H6 -3.1220 2.0307 5.5402 H 1 UNK 0.0426 @BOND 1 1 2 1 2 2 3 am 3 2 4 2 4 3 5 1 5 1 6 1 6 1 7 1 7 1 8 1 8 3 9 1 9 5 10 1 10 5 11 1 11 5 12 1 @MOLECULE FDBF07280 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4680 0.0100 C.3 1 UNK -0.0028 2 C1 0.0180 -1.1780 -0.0040 C.1 1 UNK -0.1194 3 C2 0.0020 -0.0040 0.0020 C.1 1 UNK -0.1089 4 H -0.7040 1.8113 0.7559 H 1 UNK 0.0361 5 H1 -0.3266 1.8257 -0.9501 H 1 UNK 0.0361 6 H2 0.9620 1.8368 0.2300 H 1 UNK 0.0361 7 H3 0.0315 -2.1719 -0.0091 H 1 UNK 0.1228 @BOND 1 2 3 3 2 3 1 1 3 1 4 1 4 1 5 1 5 1 6 1 6 2 7 1 @MOLECULE FDBF07281 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.3230 1.9620 0.0000 O.3 1 UNK -0.3825 2 C -0.0180 1.4680 0.0100 C.3 1 UNK 0.1046 3 C1 0.0180 -1.1780 -0.0040 C.1 1 UNK -0.1169 4 C2 0.0020 -0.0040 0.0020 C.1 1 UNK -0.0776 5 H 1.3103 2.9319 0.0053 H 1 UNK 0.2107 6 H1 -0.5353 1.8225 -0.8570 H 1 UNK 0.0694 7 H2 -0.5191 1.8134 0.8900 H 1 UNK 0.0694 8 H3 0.0315 -2.1719 -0.0091 H 1 UNK 0.1229 @BOND 1 3 4 3 2 1 2 1 3 4 2 1 4 1 5 1 5 2 6 1 6 2 7 1 7 3 8 1 @MOLECULE FDBF07282 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.8520 3.0530 -0.0230 O.3 1 UNK -0.4915 2 C 5.1320 3.6880 -0.0420 C.3 1 UNK 0.0790 3 C1 1.4830 3.3130 0.0060 C.ar 1 UNK 0.1584 4 C2 2.7600 3.8640 -0.0040 C.ar 1 UNK 0.1613 5 C3 2.9180 5.2400 -0.0030 C.ar 1 UNK -0.0163 6 C4 1.8070 6.0630 0.0180 C.ar 1 UNK -0.0581 7 C5 0.5380 5.5160 0.0330 C.ar 1 UNK -0.0581 8 C6 0.3740 4.1430 0.0260 C.ar 1 UNK -0.0165 9 O1 1.3230 1.9620 0.0000 O.3 1 UNK -0.5033 10 H 5.8997 2.9428 -0.0557 H 1 UNK 0.0660 11 H1 5.2412 4.2966 0.8313 H 1 UNK 0.0660 12 H2 5.2135 4.3002 -0.9158 H 1 UNK 0.0660 13 H3 3.8646 5.6509 -0.0179 H 1 UNK 0.0655 14 H4 1.9258 7.0881 0.0225 H 1 UNK 0.0619 15 H5 -0.2888 6.1334 0.0495 H 1 UNK 0.0619 16 H6 -0.5746 3.7366 0.0357 H 1 UNK 0.0655 17 H7 2.0737 1.4014 -0.0135 H 1 UNK 0.2923 @BOND 1 2 1 1 2 1 4 1 3 4 5 ar 4 4 3 ar 5 5 6 ar 6 9 3 1 7 3 8 ar 8 6 7 ar 9 8 7 ar 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 8 16 1 17 9 17 1 @MOLECULE FDBF07283 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0629 -0.0809 0.1651 C.3 1 UNK 0.0153 2 N 0.3048 0.9334 -0.5422 N.am 1 UNK -0.3176 3 C1 0.0977 2.1848 -0.0356 C.2 1 UNK 0.2000 4 O 0.4842 2.5870 1.0572 O.2 1 UNK -0.2795 5 C2 2.5704 -0.0359 -0.1173 C.3 1 UNK -0.0121 6 C3 2.9369 -0.2723 -1.5658 C.ar 1 UNK -0.0459 7 C4 2.5895 -1.4679 -2.2109 C.ar 1 UNK -0.0585 8 C5 2.9531 -1.6890 -3.5403 C.ar 1 UNK -0.0615 9 C6 3.6775 -0.7236 -4.2358 C.ar 1 UNK -0.0617 10 C7 4.0335 0.4664 -3.6045 C.ar 1 UNK -0.0615 11 C8 3.6654 0.6917 -2.2766 C.ar 1 UNK -0.0585 12 H 0.6378 -1.0478 -0.1199 H 1 UNK 0.0465 13 H1 0.8984 0.0499 1.2405 H 1 UNK 0.0465 14 H2 -0.0507 0.7149 -1.4665 H 1 UNK 0.1484 15 H3 -0.4794 2.8204 -0.7260 H 1 UNK 0.1251 16 H4 3.0698 -0.8077 0.4832 H 1 UNK 0.0328 17 H5 2.9796 0.9247 0.2202 H 1 UNK 0.0328 18 H6 2.0403 -2.2424 -1.6810 H 1 UNK 0.0620 19 H7 2.6784 -2.6195 -4.0304 H 1 UNK 0.0618 20 H8 3.9708 -0.9013 -5.2670 H 1 UNK 0.0618 21 H9 4.6037 1.2182 -4.1442 H 1 UNK 0.0618 22 H10 3.9573 1.6247 -1.7985 H 1 UNK 0.0620 @BOND 1 1 2 1 2 2 3 am 3 3 4 2 4 1 5 1 5 5 6 1 6 6 7 ar 7 7 8 ar 8 8 9 ar 9 9 10 ar 10 10 11 ar 11 6 11 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 3 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 FDBF07284 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.8520 3.0530 -0.0230 O.3 1 UNK -0.4951 2 C 5.1320 3.6880 -0.0420 C.3 1 UNK 0.0788 3 C1 1.9810 7.5600 0.0240 C.3 1 UNK -0.0396 4 C2 1.4830 3.3130 0.0060 C.ar 1 UNK -0.0199 5 C3 2.7600 3.8640 -0.0040 C.ar 1 UNK 0.1203 6 C4 2.9180 5.2400 -0.0030 C.ar 1 UNK -0.0170 7 C5 1.8070 6.0630 0.0180 C.ar 1 UNK -0.0470 8 C6 0.5380 5.5160 0.0330 C.ar 1 UNK -0.0586 9 C7 0.3740 4.1430 0.0260 C.ar 1 UNK -0.0581 10 H 5.8997 2.9428 -0.0557 H 1 UNK 0.0660 11 H1 5.2412 4.2966 0.8313 H 1 UNK 0.0660 12 H2 5.2135 4.3002 -0.9158 H 1 UNK 0.0660 13 H3 3.0241 7.7979 0.0105 H 1 UNK 0.0278 14 H4 1.5337 7.9675 0.9064 H 1 UNK 0.0278 15 H5 1.5087 7.9774 -0.8407 H 1 UNK 0.0278 16 H6 1.3619 2.2882 -0.0015 H 1 UNK 0.0654 17 H7 3.8646 5.6509 -0.0179 H 1 UNK 0.0657 18 H8 -0.2888 6.1334 0.0495 H 1 UNK 0.0620 19 H9 -0.5746 3.7366 0.0357 H 1 UNK 0.0619 @BOND 1 2 1 1 2 1 5 1 3 5 6 ar 4 5 4 ar 5 6 7 ar 6 4 9 ar 7 7 3 1 8 7 8 ar 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 3 15 1 16 4 16 1 17 6 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF07285 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2470 12.4160 1.3930 C.ar 1 UNK -0.0385 2 C1 0.2110 12.7570 0.0530 C.ar 1 UNK -0.0567 3 C2 -0.9190 13.3480 -0.4800 C.ar 1 UNK -0.0431 4 C3 -2.0100 13.6090 0.3300 C.ar 1 UNK 0.0410 5 C4 -1.9710 13.2730 1.6720 C.ar 1 UNK -0.0431 6 C5 -0.8430 12.6770 2.2020 C.ar 1 UNK -0.0567 7 Cl -3.4270 14.3580 -0.3370 Cl 1 UNK -0.0835 8 C6 1.4770 11.7650 1.9720 C.3 1 UNK 0.0491 9 C7 2.0600 8.0580 1.4690 C.3 1 UNK 0.0001 10 N 2.2280 9.5140 1.4750 N.am 1 UNK -0.3181 11 C8 1.3040 10.2680 1.9650 C.2 1 UNK 0.2171 12 O 0.1810 9.7170 2.4720 O.2 1 UNK -0.2755 13 H 1.0281 12.5701 -0.5490 H 1 UNK 0.0621 14 H1 -0.9490 13.5945 -1.4817 H 1 UNK 0.0632 15 H2 -2.7844 13.4676 2.2766 H 1 UNK 0.0632 16 H3 -0.8141 12.4264 3.2027 H 1 UNK 0.0621 17 H4 1.6196 12.1028 2.9772 H 1 UNK 0.0407 18 H5 2.3305 12.0280 1.3827 H 1 UNK 0.0407 19 H6 2.9209 7.6015 1.0271 H 1 UNK 0.0426 20 H7 1.1897 7.8017 0.9018 H 1 UNK 0.0426 21 H8 1.9467 7.7079 2.4737 H 1 UNK 0.0426 22 H9 3.0467 9.9164 1.1048 H 1 UNK 0.1484 @BOND 1 3 2 ar 2 3 4 ar 3 7 4 1 4 2 1 ar 5 4 5 ar 6 1 8 1 7 1 6 ar 8 9 10 1 9 10 11 am 10 5 6 ar 11 11 8 1 12 11 12 2 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 @MOLECULE FDBF07286 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4770 11.7650 1.9720 C.3 1 UNK 0.1202 2 C1 2.0600 8.0580 1.4690 C.3 1 UNK 0.0001 3 N 2.2280 9.5140 1.4750 N.am 1 UNK -0.3165 4 C2 1.3040 10.2680 1.9650 C.2 1 UNK 0.2383 5 O 0.1810 9.7170 2.4720 O.2 1 UNK -0.2733 6 O1 1.6670 12.2170 3.3140 O.3 1 UNK -0.3858 7 H 0.6038 12.2267 1.5605 H 1 UNK 0.0654 8 H1 2.3309 12.0278 1.3832 H 1 UNK 0.0654 9 H2 2.9209 7.6015 1.0271 H 1 UNK 0.0426 10 H3 1.1897 7.8017 0.9018 H 1 UNK 0.0426 11 H4 1.9467 7.7079 2.4737 H 1 UNK 0.0426 12 H5 3.0467 9.9164 1.1048 H 1 UNK 0.1484 13 H6 0.8930 11.9789 3.8480 H 1 UNK 0.2100 @BOND 1 2 3 1 2 3 4 am 3 4 1 1 4 4 5 2 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 6 13 1 @MOLECULE FDBF07287 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2470 12.4160 1.3930 C.ar 1 UNK -0.0221 2 C1 0.2110 12.7570 0.0530 C.ar 1 UNK -0.0550 3 C2 -0.9190 13.3480 -0.4800 C.ar 1 UNK -0.0431 4 C3 -2.0100 13.6090 0.3300 C.ar 1 UNK 0.0410 5 C4 -1.9710 13.2730 1.6720 C.ar 1 UNK -0.0431 6 C5 -0.8430 12.6770 2.2020 C.ar 1 UNK -0.0550 7 Cl -3.4270 14.3580 -0.3370 Cl 1 UNK -0.0835 8 C6 1.4770 11.7650 1.9720 C.3 1 UNK 0.0692 9 O 1.6670 12.2170 3.3140 O.3 1 UNK -0.3904 10 H 1.0281 12.5701 -0.5490 H 1 UNK 0.0621 11 H1 -0.9490 13.5945 -1.4817 H 1 UNK 0.0632 12 H2 -2.7844 13.4676 2.2766 H 1 UNK 0.0632 13 H3 -0.8141 12.4264 3.2027 H 1 UNK 0.0621 14 H4 2.3307 12.0276 1.3828 H 1 UNK 0.0607 15 H5 1.3542 10.7021 1.9672 H 1 UNK 0.0607 16 H6 1.7782 13.1806 3.3179 H 1 UNK 0.2098 @BOND 1 3 2 ar 2 3 4 ar 3 7 4 1 4 2 1 ar 5 4 5 ar 6 1 8 1 7 1 6 ar 8 5 6 ar 9 8 9 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 9 16 1 @MOLECULE FDBF07288 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4830 3.3130 0.0060 C.ar 1 UNK 0.1219 2 C1 2.7600 3.8640 -0.0040 C.ar 1 UNK -0.0199 3 C2 2.9180 5.2400 -0.0030 C.ar 1 UNK -0.0583 4 C3 1.8070 6.0630 0.0180 C.ar 1 UNK -0.0615 5 C4 0.5380 5.5160 0.0330 C.ar 1 UNK -0.0583 6 C5 0.3740 4.1430 0.0260 C.ar 1 UNK -0.0199 7 O 1.3230 1.9620 0.0000 O.3 1 UNK -0.4795 8 C6 -0.0180 1.4680 0.0100 C.3 1 UNK 0.1496 9 C7 0.0180 -1.1780 -0.0040 C.1 1 UNK -0.1158 10 C8 0.0020 -0.0040 0.0020 C.1 1 UNK -0.0648 11 H 3.5884 3.2486 -0.0122 H 1 UNK 0.0654 12 H1 3.8646 5.6509 -0.0179 H 1 UNK 0.0619 13 H2 1.9258 7.0881 0.0225 H 1 UNK 0.0618 14 H3 -0.2888 6.1334 0.0495 H 1 UNK 0.0619 15 H4 -0.5746 3.7366 0.0357 H 1 UNK 0.0654 16 H5 -0.5353 1.8225 -0.8570 H 1 UNK 0.0837 17 H6 -0.5191 1.8134 0.8900 H 1 UNK 0.0837 18 H7 0.0315 -2.1719 -0.0091 H 1 UNK 0.1229 @BOND 1 2 3 ar 2 2 1 ar 3 9 10 3 4 3 4 ar 5 7 1 1 6 7 8 1 7 10 8 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 8 17 1 18 9 18 1 @MOLECULE FDBF07289 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4770 11.7650 1.9720 C.3 1 UNK 0.0121 2 C1 2.0600 8.0580 1.4690 C.3 1 UNK 0.0156 3 N 2.2280 9.5140 1.4750 N.am 1 UNK -0.3152 4 C2 1.3040 10.2680 1.9650 C.2 1 UNK 0.2099 5 O 0.1810 9.7170 2.4720 O.2 1 UNK -0.2761 6 C3 1.9810 7.5600 0.0240 C.3 1 UNK -0.0121 7 C4 1.4830 3.3130 0.0060 C.ar 1 UNK -0.0617 8 C5 2.7600 3.8640 -0.0040 C.ar 1 UNK -0.0615 9 C6 2.9180 5.2400 -0.0030 C.ar 1 UNK -0.0585 10 C7 1.8070 6.0630 0.0180 C.ar 1 UNK -0.0459 11 C8 0.5380 5.5160 0.0330 C.ar 1 UNK -0.0585 12 C9 0.3740 4.1430 0.0260 C.ar 1 UNK -0.0615 13 H 2.4199 12.0171 1.5336 H 1 UNK 0.0322 14 H1 1.4451 12.1230 2.9798 H 1 UNK 0.0322 15 H2 0.6888 12.2178 1.4075 H 1 UNK 0.0322 16 H3 2.8941 7.6006 1.9589 H 1 UNK 0.0465 17 H4 1.1586 7.8007 1.9849 H 1 UNK 0.0465 18 H5 3.0467 9.9164 1.1048 H 1 UNK 0.1487 19 H6 1.1474 8.0180 -0.4662 H 1 UNK 0.0328 20 H7 2.8827 7.8166 -0.4917 H 1 UNK 0.0328 21 H8 1.3619 2.2882 -0.0015 H 1 UNK 0.0618 22 H9 3.5884 3.2486 -0.0122 H 1 UNK 0.0618 23 H10 3.8646 5.6509 -0.0179 H 1 UNK 0.0620 24 H11 -0.2888 6.1334 0.0495 H 1 UNK 0.0620 25 H12 -0.5746 3.7366 0.0357 H 1 UNK 0.0618 @BOND 1 8 9 ar 2 8 7 ar 3 9 10 ar 4 7 12 ar 5 10 6 1 6 10 11 ar 7 6 2 1 8 12 11 ar 9 2 3 1 10 3 4 am 11 4 1 1 12 4 5 2 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 8 22 1 23 9 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBF07290 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2470 12.4160 1.3930 C.ar 1 UNK -0.0385 2 C1 0.2110 12.7570 0.0530 C.ar 1 UNK -0.0567 3 C2 -0.9190 13.3480 -0.4800 C.ar 1 UNK -0.0431 4 C3 -2.0100 13.6090 0.3300 C.ar 1 UNK 0.0410 5 C4 -1.9710 13.2730 1.6720 C.ar 1 UNK -0.0431 6 C5 -0.8430 12.6770 2.2020 C.ar 1 UNK -0.0567 7 Cl -3.4270 14.3580 -0.3370 Cl 1 UNK -0.0835 8 C6 1.4770 11.7650 1.9720 C.3 1 UNK 0.0491 9 C7 2.0600 8.0580 1.4690 C.3 1 UNK 0.0088 10 N 2.2280 9.5140 1.4750 N.am 1 UNK -0.3153 11 C8 1.3040 10.2680 1.9650 C.2 1 UNK 0.2173 12 O 0.1810 9.7170 2.4720 O.2 1 UNK -0.2755 13 C9 1.9810 7.5600 0.0240 C.3 1 UNK -0.0495 14 H 1.0281 12.5701 -0.5490 H 1 UNK 0.0621 15 H1 -0.9490 13.5945 -1.4817 H 1 UNK 0.0632 16 H2 -2.7844 13.4676 2.2766 H 1 UNK 0.0632 17 H3 -0.8141 12.4264 3.2027 H 1 UNK 0.0621 18 H4 1.6196 12.1028 2.9772 H 1 UNK 0.0407 19 H5 2.3305 12.0280 1.3827 H 1 UNK 0.0407 20 H6 2.8941 7.6006 1.9589 H 1 UNK 0.0459 21 H7 1.1586 7.8007 1.9849 H 1 UNK 0.0459 22 H8 3.0467 9.9164 1.1048 H 1 UNK 0.1487 23 H9 2.8825 7.8174 -0.4918 H 1 UNK 0.0245 24 H10 1.1468 8.0173 -0.4658 H 1 UNK 0.0245 25 H11 1.8585 6.4970 0.0193 H 1 UNK 0.0245 @BOND 1 3 2 ar 2 3 4 ar 3 7 4 1 4 13 9 1 5 2 1 ar 6 4 5 ar 7 1 8 1 8 1 6 ar 9 9 10 1 10 10 11 am 11 5 6 ar 12 11 8 1 13 11 12 2 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 9 20 1 21 9 21 1 22 10 22 1 23 13 23 1 24 13 24 1 25 13 25 1 @MOLECULE FDBF07291 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4770 11.7650 1.9720 C.3 1 UNK 0.1202 2 C1 2.0600 8.0580 1.4690 C.3 1 UNK 0.0088 3 N 2.2280 9.5140 1.4750 N.am 1 UNK -0.3137 4 C2 1.3040 10.2680 1.9650 C.2 1 UNK 0.2385 5 O 0.1810 9.7170 2.4720 O.2 1 UNK -0.2733 6 C3 1.9810 7.5600 0.0240 C.3 1 UNK -0.0495 7 O1 1.6670 12.2170 3.3140 O.3 1 UNK -0.3858 8 H 0.6038 12.2267 1.5605 H 1 UNK 0.0654 9 H1 2.3309 12.0278 1.3832 H 1 UNK 0.0654 10 H2 2.8941 7.6006 1.9589 H 1 UNK 0.0459 11 H3 1.1586 7.8007 1.9849 H 1 UNK 0.0459 12 H4 3.0467 9.9164 1.1048 H 1 UNK 0.1487 13 H5 2.8825 7.8174 -0.4918 H 1 UNK 0.0245 14 H6 1.1468 8.0173 -0.4658 H 1 UNK 0.0245 15 H7 1.8585 6.4970 0.0193 H 1 UNK 0.0245 16 H8 0.8930 11.9789 3.8480 H 1 UNK 0.2100 @BOND 1 6 2 1 2 2 3 1 3 3 4 am 4 4 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 3 12 1 12 6 13 1 13 6 14 1 14 6 15 1 15 7 16 1 @MOLECULE FDBF07292 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2470 12.4160 1.3930 C.ar 1 UNK -0.0102 2 C1 0.2110 12.7570 0.0530 C.ar 1 UNK -0.0543 3 C2 -0.9190 13.3480 -0.4800 C.ar 1 UNK -0.0430 4 C3 -2.0100 13.6090 0.3300 C.ar 1 UNK 0.0410 5 C4 -1.9710 13.2730 1.6720 C.ar 1 UNK -0.0430 6 C5 -0.8430 12.6770 2.2020 C.ar 1 UNK -0.0543 7 Cl -3.4270 14.3580 -0.3370 Cl 1 UNK -0.0835 8 C6 1.4770 11.7650 1.9720 C.3 1 UNK 0.1558 9 C7 2.0600 8.0580 1.4690 C.3 1 UNK 0.0001 10 N 2.2280 9.5140 1.4750 N.am 1 UNK -0.3160 11 C8 1.3040 10.2680 1.9650 C.2 1 UNK 0.2460 12 O 0.1810 9.7170 2.4720 O.2 1 UNK -0.2726 13 O1 1.6670 12.2170 3.3140 O.3 1 UNK -0.3779 14 H 1.0281 12.5701 -0.5490 H 1 UNK 0.0622 15 H1 -0.9490 13.5945 -1.4817 H 1 UNK 0.0632 16 H2 -2.7844 13.4676 2.2766 H 1 UNK 0.0632 17 H3 -0.8141 12.4264 3.2027 H 1 UNK 0.0622 18 H4 2.3308 12.0273 1.3829 H 1 UNK 0.0741 19 H5 2.9209 7.6015 1.0271 H 1 UNK 0.0426 20 H6 1.1897 7.8017 0.9018 H 1 UNK 0.0426 21 H7 1.9467 7.7079 2.4737 H 1 UNK 0.0426 22 H8 3.0467 9.9164 1.1048 H 1 UNK 0.1484 23 H9 0.8929 11.9791 3.8479 H 1 UNK 0.2109 @BOND 1 3 2 ar 2 3 4 ar 3 7 4 1 4 2 1 ar 5 4 5 ar 6 1 8 1 7 1 6 ar 8 9 10 1 9 10 11 am 10 5 6 ar 11 11 8 1 12 11 12 2 13 8 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 9 20 1 21 9 21 1 22 10 22 1 23 13 23 1 @MOLECULE FDBF07293 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2470 12.4160 1.3930 C.ar 1 UNK -0.0219 2 C1 0.2110 12.7570 0.0530 C.ar 1 UNK -0.0550 3 C2 -0.9190 13.3480 -0.4800 C.ar 1 UNK -0.0431 4 C3 -2.0100 13.6090 0.3300 C.ar 1 UNK 0.0410 5 C4 -1.9710 13.2730 1.6720 C.ar 1 UNK -0.0431 6 C5 -0.8430 12.6770 2.2020 C.ar 1 UNK -0.0550 7 Cl -3.4270 14.3580 -0.3370 Cl 1 UNK -0.0835 8 C6 1.4770 11.7650 1.9720 C.3 1 UNK 0.0723 9 C7 2.4750 13.3910 3.4230 C.3 1 UNK 0.0369 10 O 1.6670 12.2170 3.3140 O.3 1 UNK -0.3784 11 H 1.0281 12.5701 -0.5490 H 1 UNK 0.0621 12 H1 -0.9490 13.5945 -1.4817 H 1 UNK 0.0632 13 H2 -2.7844 13.4676 2.2766 H 1 UNK 0.0632 14 H3 -0.8141 12.4264 3.2027 H 1 UNK 0.0621 15 H4 2.3307 12.0276 1.3828 H 1 UNK 0.0610 16 H5 1.3542 10.7021 1.9672 H 1 UNK 0.0610 17 H6 2.5696 13.6645 4.4531 H 1 UNK 0.0524 18 H7 2.0154 14.1918 2.8822 H 1 UNK 0.0524 19 H8 3.4448 13.1956 3.0153 H 1 UNK 0.0524 @BOND 1 3 2 ar 2 3 4 ar 3 7 4 1 4 2 1 ar 5 4 5 ar 6 1 8 1 7 1 6 ar 8 5 6 ar 9 8 10 1 10 10 9 1 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 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF07294 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4770 11.7650 1.9720 C.3 1 UNK 0.0377 2 C1 2.6060 13.7670 4.8400 C.1 1 UNK -0.0774 3 C2 2.7100 14.0660 5.9700 C.1 1 UNK -0.1169 4 C3 2.4750 13.3910 3.4230 C.3 1 UNK 0.1077 5 O 1.6670 12.2170 3.3140 O.3 1 UNK -0.3705 6 H 0.8651 10.8873 1.9745 H 1 UNK 0.0524 7 H1 2.4265 11.5366 1.5348 H 1 UNK 0.0524 8 H2 0.9971 12.5327 1.4016 H 1 UNK 0.0524 9 H3 2.7981 14.3193 6.9271 H 1 UNK 0.1229 10 H4 2.0151 14.1919 2.8826 H 1 UNK 0.0697 11 H5 3.4446 13.1956 3.0149 H 1 UNK 0.0697 @BOND 1 1 5 1 2 5 4 1 3 4 2 1 4 2 3 3 5 1 6 1 6 1 7 1 7 1 8 1 8 3 9 1 9 4 10 1 10 4 11 1 @MOLECULE FDBF07295 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9810 7.5600 0.0240 C.3 1 UNK -0.0397 2 C1 1.4830 3.3130 0.0060 C.ar 1 UNK 0.1201 3 C2 2.7600 3.8640 -0.0040 C.ar 1 UNK -0.0197 4 C3 2.9180 5.2400 -0.0030 C.ar 1 UNK -0.0554 5 C4 1.8070 6.0630 0.0180 C.ar 1 UNK -0.0502 6 C5 0.5380 5.5160 0.0330 C.ar 1 UNK -0.0554 7 C6 0.3740 4.1430 0.0260 C.ar 1 UNK -0.0197 8 O 1.3230 1.9620 0.0000 O.3 1 UNK -0.4951 9 C7 -0.0180 1.4680 0.0100 C.3 1 UNK 0.0788 10 H 3.0241 7.7979 0.0105 H 1 UNK 0.0278 11 H1 1.5337 7.9675 0.9064 H 1 UNK 0.0278 12 H2 1.5087 7.9774 -0.8407 H 1 UNK 0.0278 13 H3 3.5884 3.2486 -0.0122 H 1 UNK 0.0654 14 H4 3.8646 5.6509 -0.0179 H 1 UNK 0.0621 15 H5 -0.2888 6.1334 0.0495 H 1 UNK 0.0621 16 H6 -0.5746 3.7366 0.0357 H 1 UNK 0.0654 17 H7 -0.0040 0.3981 0.0039 H 1 UNK 0.0660 18 H8 -0.5353 1.8229 -0.8568 H 1 UNK 0.0660 19 H9 -0.5187 1.8132 0.8904 H 1 UNK 0.0660 @BOND 1 3 4 ar 2 3 2 ar 3 4 5 ar 4 8 2 1 5 8 9 1 6 2 7 ar 7 5 1 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 4 14 1 15 6 15 1 16 7 16 1 17 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF07296 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.9470 1.0072 -0.0394 C.ar 1 UNK -0.0551 2 C1 1.1560 -0.1822 -0.0600 C.ar 1 UNK -0.0551 3 C2 -1.6350 -0.2076 0.0369 C.ar 1 UNK -0.0199 4 C3 0.4691 -1.3954 0.0167 C.ar 1 UNK -0.0199 5 C4 1.2014 2.3417 -0.1772 C.3 1 UNK -0.0080 6 C5 1.5533 2.9063 1.2023 C.3 1 UNK 0.0467 7 C6 2.6541 4.6805 2.1336 C.2 1 UNK 0.1683 8 C7 0.4546 1.0315 -0.0943 C.ar 1 UNK -0.0454 9 C8 -0.9191 -1.3998 0.0628 C.ar 1 UNK 0.1169 10 N 2.3082 4.1584 1.0243 N.2 1 UNK -0.2573 11 O 3.3645 5.8101 2.0967 O.2 1 UNK -0.4979 12 O1 -1.5487 -2.6073 0.1347 O.3 1 UNK -0.5068 13 H -1.5124 1.9364 -0.0623 H 1 UNK 0.0621 14 H1 2.2429 -0.1911 -0.0995 H 1 UNK 0.0621 15 H2 -2.7197 -0.2025 0.0742 H 1 UNK 0.0654 16 H3 1.0160 -2.3336 0.0380 H 1 UNK 0.0654 17 H4 2.1154 2.2014 -0.7693 H 1 UNK 0.0331 18 H5 0.6013 3.0706 -0.7373 H 1 UNK 0.0331 19 H6 2.1596 2.1810 1.7598 H 1 UNK 0.0512 20 H7 0.6349 3.0954 1.7721 H 1 UNK 0.0512 21 H8 2.4531 4.3286 3.1566 H 1 UNK 0.1244 22 H9 3.5055 6.0293 1.1598 H 1 UNK 0.2931 23 H10 -2.5078 -2.4564 0.1363 H 1 UNK 0.2921 @BOND 1 1 3 ar 2 1 8 ar 3 2 4 ar 4 2 8 ar 5 3 9 ar 6 4 9 ar 7 5 6 1 8 5 8 1 9 6 10 1 10 7 10 2 11 7 11 1 12 9 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 22 11 22 1 23 12 23 1 @MOLECULE FDBF07297 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.8520 3.0530 -0.0230 O.3 1 UNK -0.4915 2 C 5.1320 3.6880 -0.0420 C.3 1 UNK 0.0790 3 C1 1.9810 7.5600 0.0240 C.3 1 UNK -0.0396 4 C2 1.4830 3.3130 0.0060 C.ar 1 UNK 0.1585 5 C3 2.7600 3.8640 -0.0040 C.ar 1 UNK 0.1615 6 C4 2.9180 5.2400 -0.0030 C.ar 1 UNK -0.0134 7 C5 1.8070 6.0630 0.0180 C.ar 1 UNK -0.0468 8 C6 0.5380 5.5160 0.0330 C.ar 1 UNK -0.0552 9 C7 0.3740 4.1430 0.0260 C.ar 1 UNK -0.0163 10 O1 1.3230 1.9620 0.0000 O.3 1 UNK -0.5033 11 H 5.8997 2.9428 -0.0557 H 1 UNK 0.0660 12 H1 5.2412 4.2966 0.8313 H 1 UNK 0.0660 13 H2 5.2135 4.3002 -0.9158 H 1 UNK 0.0660 14 H3 3.0241 7.7979 0.0105 H 1 UNK 0.0278 15 H4 1.5337 7.9675 0.9064 H 1 UNK 0.0278 16 H5 1.5087 7.9774 -0.8407 H 1 UNK 0.0278 17 H6 3.8646 5.6509 -0.0179 H 1 UNK 0.0658 18 H7 -0.2888 6.1334 0.0495 H 1 UNK 0.0621 19 H8 -0.5746 3.7366 0.0357 H 1 UNK 0.0655 20 H9 2.0737 1.4014 -0.0135 H 1 UNK 0.2923 @BOND 1 2 1 1 2 1 5 1 3 5 6 ar 4 5 4 ar 5 6 7 ar 6 10 4 1 7 4 9 ar 8 7 3 1 9 7 8 ar 10 9 8 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 6 17 1 18 8 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF07298 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9810 7.5600 0.0240 C.3 1 UNK -0.0397 2 C1 1.4830 3.3130 0.0060 C.ar 1 UNK 0.1219 3 C2 2.7600 3.8640 -0.0040 C.ar 1 UNK -0.0196 4 C3 2.9180 5.2400 -0.0030 C.ar 1 UNK -0.0554 5 C4 1.8070 6.0630 0.0180 C.ar 1 UNK -0.0502 6 C5 0.5380 5.5160 0.0330 C.ar 1 UNK -0.0554 7 C6 0.3740 4.1430 0.0260 C.ar 1 UNK -0.0196 8 O 1.3230 1.9620 0.0000 O.3 1 UNK -0.4795 9 C7 -0.0180 1.4680 0.0100 C.3 1 UNK 0.1496 10 C8 0.0180 -1.1780 -0.0040 C.1 1 UNK -0.1158 11 C9 0.0020 -0.0040 0.0020 C.1 1 UNK -0.0648 12 H 3.0241 7.7979 0.0105 H 1 UNK 0.0278 13 H1 1.5337 7.9675 0.9064 H 1 UNK 0.0278 14 H2 1.5087 7.9774 -0.8407 H 1 UNK 0.0278 15 H3 3.5884 3.2486 -0.0122 H 1 UNK 0.0654 16 H4 3.8646 5.6509 -0.0179 H 1 UNK 0.0621 17 H5 -0.2888 6.1334 0.0495 H 1 UNK 0.0621 18 H6 -0.5746 3.7366 0.0357 H 1 UNK 0.0654 19 H7 -0.5353 1.8225 -0.8570 H 1 UNK 0.0837 20 H8 -0.5191 1.8134 0.8900 H 1 UNK 0.0837 21 H9 0.0315 -2.1719 -0.0091 H 1 UNK 0.1229 @BOND 1 3 4 ar 2 3 2 ar 3 10 11 3 4 4 5 ar 5 8 2 1 6 8 9 1 7 11 9 1 8 2 7 ar 9 5 1 1 10 5 6 ar 11 7 6 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 9 20 1 21 10 21 1 @MOLECULE FDBF07299 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.8520 3.0530 -0.0230 O.3 1 UNK -0.4914 2 C 5.1320 3.6880 -0.0420 C.3 1 UNK 0.0790 3 C1 1.9810 7.5600 0.0240 C.3 1 UNK -0.0396 4 C2 1.4830 3.3130 0.0060 C.ar 1 UNK 0.1615 5 C3 2.7600 3.8640 -0.0040 C.ar 1 UNK 0.1617 6 C4 2.9180 5.2400 -0.0030 C.ar 1 UNK -0.0134 7 C5 1.8070 6.0630 0.0180 C.ar 1 UNK -0.0468 8 C6 0.5380 5.5160 0.0330 C.ar 1 UNK -0.0552 9 C7 0.3740 4.1430 0.0260 C.ar 1 UNK -0.0161 10 O1 1.3230 1.9620 0.0000 O.3 1 UNK -0.4915 11 C8 -0.0180 1.4680 0.0100 C.3 1 UNK 0.0790 12 H 5.8997 2.9428 -0.0557 H 1 UNK 0.0660 13 H1 5.2412 4.2966 0.8313 H 1 UNK 0.0660 14 H2 5.2135 4.3002 -0.9158 H 1 UNK 0.0660 15 H3 3.0241 7.7979 0.0105 H 1 UNK 0.0278 16 H4 1.5337 7.9675 0.9064 H 1 UNK 0.0278 17 H5 1.5087 7.9774 -0.8407 H 1 UNK 0.0278 18 H6 3.8646 5.6509 -0.0179 H 1 UNK 0.0658 19 H7 -0.2888 6.1334 0.0495 H 1 UNK 0.0621 20 H8 -0.5746 3.7366 0.0357 H 1 UNK 0.0655 21 H9 -0.0040 0.3981 0.0039 H 1 UNK 0.0660 22 H10 -0.5353 1.8229 -0.8568 H 1 UNK 0.0660 23 H11 -0.5187 1.8132 0.8904 H 1 UNK 0.0660 @BOND 1 2 1 1 2 1 5 1 3 5 6 ar 4 5 4 ar 5 6 7 ar 6 10 4 1 7 10 11 1 8 4 9 ar 9 7 3 1 10 7 8 ar 11 9 8 ar 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 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF07300 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4770 11.7650 1.9720 C.3 1 UNK 0.0121 2 C1 2.0600 8.0580 1.4690 C.3 1 UNK 0.0156 3 N 2.2280 9.5140 1.4750 N.am 1 UNK -0.3152 4 C2 1.3040 10.2680 1.9650 C.2 1 UNK 0.2099 5 O 0.1810 9.7170 2.4720 O.2 1 UNK -0.2761 6 C3 1.9810 7.5600 0.0240 C.3 1 UNK -0.0121 7 C4 1.4830 3.3130 0.0060 C.ar 1 UNK 0.1169 8 C5 2.7600 3.8640 -0.0040 C.ar 1 UNK -0.0199 9 C6 2.9180 5.2400 -0.0030 C.ar 1 UNK -0.0551 10 C7 1.8070 6.0630 0.0180 C.ar 1 UNK -0.0457 11 C8 0.5380 5.5160 0.0330 C.ar 1 UNK -0.0551 12 C9 0.3740 4.1430 0.0260 C.ar 1 UNK -0.0199 13 O1 1.3230 1.9620 0.0000 O.3 1 UNK -0.5068 14 H 2.4199 12.0171 1.5336 H 1 UNK 0.0322 15 H1 1.4451 12.1230 2.9798 H 1 UNK 0.0322 16 H2 0.6888 12.2178 1.4075 H 1 UNK 0.0322 17 H3 2.8941 7.6006 1.9589 H 1 UNK 0.0465 18 H4 1.1586 7.8007 1.9849 H 1 UNK 0.0465 19 H5 3.0467 9.9164 1.1048 H 1 UNK 0.1487 20 H6 1.1474 8.0180 -0.4662 H 1 UNK 0.0328 21 H7 2.8827 7.8166 -0.4917 H 1 UNK 0.0328 22 H8 3.5884 3.2486 -0.0122 H 1 UNK 0.0654 23 H9 3.8646 5.6509 -0.0179 H 1 UNK 0.0621 24 H10 -0.2888 6.1334 0.0495 H 1 UNK 0.0621 25 H11 -0.5746 3.7366 0.0357 H 1 UNK 0.0654 26 H12 2.0737 1.4014 -0.0135 H 1 UNK 0.2921 @BOND 1 8 9 ar 2 8 7 ar 3 9 10 ar 4 13 7 1 5 7 12 ar 6 10 6 1 7 10 11 ar 8 6 2 1 9 12 11 ar 10 2 3 1 11 3 4 am 12 4 1 1 13 4 5 2 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 6 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 @MOLECULE FDBF07301 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2470 12.4160 1.3930 C.ar 1 UNK -0.0102 2 C1 0.2110 12.7570 0.0530 C.ar 1 UNK -0.0543 3 C2 -0.9190 13.3480 -0.4800 C.ar 1 UNK -0.0430 4 C3 -2.0100 13.6090 0.3300 C.ar 1 UNK 0.0410 5 C4 -1.9710 13.2730 1.6720 C.ar 1 UNK -0.0430 6 C5 -0.8430 12.6770 2.2020 C.ar 1 UNK -0.0543 7 Cl -3.4270 14.3580 -0.3370 Cl 1 UNK -0.0835 8 C6 1.4770 11.7650 1.9720 C.3 1 UNK 0.1558 9 C7 2.0600 8.0580 1.4690 C.3 1 UNK 0.0088 10 N 2.2280 9.5140 1.4750 N.am 1 UNK -0.3132 11 C8 1.3040 10.2680 1.9650 C.2 1 UNK 0.2462 12 O 0.1810 9.7170 2.4720 O.2 1 UNK -0.2726 13 C9 1.9810 7.5600 0.0240 C.3 1 UNK -0.0495 14 O1 1.6670 12.2170 3.3140 O.3 1 UNK -0.3779 15 H 1.0281 12.5701 -0.5490 H 1 UNK 0.0622 16 H1 -0.9490 13.5945 -1.4817 H 1 UNK 0.0632 17 H2 -2.7844 13.4676 2.2766 H 1 UNK 0.0632 18 H3 -0.8141 12.4264 3.2027 H 1 UNK 0.0622 19 H4 2.3308 12.0273 1.3829 H 1 UNK 0.0741 20 H5 2.8941 7.6006 1.9589 H 1 UNK 0.0459 21 H6 1.1586 7.8007 1.9849 H 1 UNK 0.0459 22 H7 3.0467 9.9164 1.1048 H 1 UNK 0.1488 23 H8 2.8825 7.8174 -0.4918 H 1 UNK 0.0245 24 H9 1.1468 8.0173 -0.4658 H 1 UNK 0.0245 25 H10 1.8585 6.4970 0.0193 H 1 UNK 0.0245 26 H11 0.8929 11.9791 3.8479 H 1 UNK 0.2109 @BOND 1 3 2 ar 2 3 4 ar 3 7 4 1 4 13 9 1 5 2 1 ar 6 4 5 ar 7 1 8 1 8 1 6 ar 9 9 10 1 10 10 11 am 11 5 6 ar 12 11 8 1 13 11 12 2 14 8 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 21 9 21 1 22 10 22 1 23 13 23 1 24 13 24 1 25 13 25 1 26 14 26 1 @MOLECULE FDBF07302 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4770 11.7650 1.9720 C.3 1 UNK 0.1233 2 C1 2.0600 8.0580 1.4690 C.3 1 UNK 0.0088 3 N 2.2280 9.5140 1.4750 N.am 1 UNK -0.3137 4 C2 1.3040 10.2680 1.9650 C.2 1 UNK 0.2388 5 O 0.1810 9.7170 2.4720 O.2 1 UNK -0.2733 6 C3 1.9810 7.5600 0.0240 C.3 1 UNK -0.0495 7 C4 2.4750 13.3910 3.4230 C.3 1 UNK 0.0371 8 O1 1.6670 12.2170 3.3140 O.3 1 UNK -0.3738 9 H 0.6038 12.2267 1.5605 H 1 UNK 0.0656 10 H1 2.3309 12.0278 1.3832 H 1 UNK 0.0656 11 H2 2.8941 7.6006 1.9589 H 1 UNK 0.0459 12 H3 1.1586 7.8007 1.9849 H 1 UNK 0.0459 13 H4 3.0467 9.9164 1.1048 H 1 UNK 0.1487 14 H5 2.8825 7.8174 -0.4918 H 1 UNK 0.0245 15 H6 1.1468 8.0173 -0.4658 H 1 UNK 0.0245 16 H7 1.8585 6.4970 0.0193 H 1 UNK 0.0245 17 H8 2.5696 13.6645 4.4531 H 1 UNK 0.0524 18 H9 2.0154 14.1918 2.8822 H 1 UNK 0.0524 19 H10 3.4448 13.1956 3.0153 H 1 UNK 0.0524 @BOND 1 6 2 1 2 2 3 1 3 3 4 am 4 4 1 1 5 4 5 2 6 1 8 1 7 8 7 1 8 1 9 1 9 1 10 1 10 2 11 1 11 2 12 1 12 3 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 FDBF07303 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2470 12.4160 1.3930 C.ar 1 UNK -0.0100 2 C1 0.2110 12.7570 0.0530 C.ar 1 UNK -0.0543 3 C2 -0.9190 13.3480 -0.4800 C.ar 1 UNK -0.0430 4 C3 -2.0100 13.6090 0.3300 C.ar 1 UNK 0.0410 5 C4 -1.9710 13.2730 1.6720 C.ar 1 UNK -0.0430 6 C5 -0.8430 12.6770 2.2020 C.ar 1 UNK -0.0543 7 Cl -3.4270 14.3580 -0.3370 Cl 1 UNK -0.0835 8 C6 1.4770 11.7650 1.9720 C.3 1 UNK 0.1588 9 C7 2.0600 8.0580 1.4690 C.3 1 UNK 0.0001 10 N 2.2280 9.5140 1.4750 N.am 1 UNK -0.3160 11 C8 1.3040 10.2680 1.9650 C.2 1 UNK 0.2462 12 O 0.1810 9.7170 2.4720 O.2 1 UNK -0.2726 13 C9 2.4750 13.3910 3.4230 C.3 1 UNK 0.0379 14 O1 1.6670 12.2170 3.3140 O.3 1 UNK -0.3659 15 H 1.0281 12.5701 -0.5490 H 1 UNK 0.0622 16 H1 -0.9490 13.5945 -1.4817 H 1 UNK 0.0632 17 H2 -2.7844 13.4676 2.2766 H 1 UNK 0.0632 18 H3 -0.8141 12.4264 3.2027 H 1 UNK 0.0622 19 H4 2.3308 12.0273 1.3829 H 1 UNK 0.0744 20 H5 2.9209 7.6015 1.0271 H 1 UNK 0.0426 21 H6 1.1897 7.8017 0.9018 H 1 UNK 0.0426 22 H7 1.9467 7.7079 2.4737 H 1 UNK 0.0426 23 H8 3.0467 9.9164 1.1048 H 1 UNK 0.1484 24 H9 2.5696 13.6645 4.4531 H 1 UNK 0.0524 25 H10 2.0154 14.1918 2.8822 H 1 UNK 0.0524 26 H11 3.4448 13.1956 3.0153 H 1 UNK 0.0524 @BOND 1 3 2 ar 2 3 4 ar 3 7 4 1 4 2 1 ar 5 4 5 ar 6 1 8 1 7 1 6 ar 8 9 10 1 9 10 11 am 10 5 6 ar 11 11 8 1 12 11 12 2 13 8 14 1 14 14 13 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 21 9 21 1 22 9 22 1 23 10 23 1 24 13 24 1 25 13 25 1 26 13 26 1 @MOLECULE FDBF07304 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4790 1.2190 -0.1370 C.3 1 UNK -0.0390 2 C1 0.4360 -0.2760 0.0520 C.ar 1 UNK -0.0384 3 C2 0.2930 -0.8150 1.3320 C.ar 1 UNK 0.0394 4 C3 0.2470 -2.2010 1.4980 C.ar 1 UNK -0.0494 5 C4 0.3550 -3.0270 0.3990 C.ar 1 UNK -0.0610 6 C5 0.5020 -2.4860 -0.8660 C.ar 1 UNK -0.0615 7 C6 0.5420 -1.1140 -1.0380 C.ar 1 UNK -0.0581 8 C7 0.1780 0.0760 2.5050 C.2 1 UNK 0.2418 9 N 0.3360 1.3680 2.3620 N.am 1 UNK -0.3253 10 O -0.0890 -0.4420 3.7240 O.2 1 UNK -0.2704 11 H 0.3829 1.7015 0.8132 H 1 UNK 0.0278 12 H1 -0.3261 1.5213 -0.7736 H 1 UNK 0.0278 13 H2 1.4108 1.4953 -0.5847 H 1 UNK 0.0278 14 H3 0.1325 -2.6058 2.4404 H 1 UNK 0.0625 15 H4 0.3261 -4.0514 0.5204 H 1 UNK 0.0618 16 H5 0.5822 -3.1089 -1.6849 H 1 UNK 0.0618 17 H6 0.6514 -0.7167 -1.9842 H 1 UNK 0.0620 18 H7 0.5305 1.7448 1.4735 H 1 UNK 0.1453 19 H8 0.2603 1.9626 3.1430 H 1 UNK 0.1453 @BOND 1 1 2 1 2 2 3 ar 3 2 7 ar 4 3 4 ar 5 3 8 1 6 4 5 ar 7 5 6 ar 8 6 7 ar 9 8 9 am 10 8 10 2 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 9 18 1 19 9 19 1 @MOLECULE FDBF07305 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0770 3.8950 -6.7340 C.3 1 UNK -0.0184 2 S 0.9950 5.6720 -7.0860 S.3 1 UNK -0.1675 3 C1 1.1430 5.7380 -8.8930 C.3 1 UNK -0.0184 4 H 0.9981 3.7364 -5.6788 H 1 UNK 0.0340 5 H1 2.0095 3.5046 -7.0846 H 1 UNK 0.0340 6 H2 0.2718 3.3954 -7.2309 H 1 UNK 0.0340 7 H3 1.1062 6.7571 -9.2169 H 1 UNK 0.0340 8 H4 0.3362 5.1933 -9.3371 H 1 UNK 0.0340 9 H5 2.0739 5.3025 -9.1908 H 1 UNK 0.0340 @BOND 1 3 2 1 2 2 1 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 FDBF07306 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9640 3.6680 -5.2250 C.3 1 UNK -0.0562 2 C1 1.0770 3.8950 -6.7340 C.3 1 UNK -0.0094 3 S 0.9950 5.6720 -7.0860 S.3 1 UNK -0.1644 4 C2 1.1430 5.7380 -8.8930 C.3 1 UNK -0.0181 5 H 1.0124 2.6194 -5.0174 H 1 UNK 0.0238 6 H1 0.0314 4.0583 -4.8745 H 1 UNK 0.0238 7 H2 1.7691 4.1675 -4.7279 H 1 UNK 0.0238 8 H3 2.0096 3.5047 -7.0845 H 1 UNK 0.0373 9 H4 0.2718 3.3955 -7.2310 H 1 UNK 0.0373 10 H5 1.1062 6.7571 -9.2169 H 1 UNK 0.0340 11 H6 0.3362 5.1933 -9.3371 H 1 UNK 0.0340 12 H7 2.0739 5.3025 -9.1908 H 1 UNK 0.0340 @BOND 1 4 3 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 4 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF07307 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5980 -0.2310 -0.2070 C.ar 1 UNK -0.0194 2 C1 -2.3140 -0.4220 0.9610 C.ar 1 UNK -0.0561 3 C2 -3.4030 -1.2730 0.9730 C.ar 1 UNK -0.0614 4 C3 -3.7710 -1.9430 -0.1850 C.ar 1 UNK -0.0617 5 C4 -3.0470 -1.7540 -1.3540 C.ar 1 UNK -0.0614 6 C5 -1.9630 -0.8980 -1.3620 C.ar 1 UNK -0.0561 7 C6 0.5820 0.2750 0.8610 C.3 1 UNK -0.0348 8 C7 -0.4150 0.7020 -0.2190 C.3 1 UNK 0.0774 9 O -0.8570 2.0350 0.0420 O.3 1 UNK -0.3875 10 H -2.0350 0.0710 1.8236 H 1 UNK 0.0621 11 H1 -3.9419 -1.4100 1.8424 H 1 UNK 0.0618 12 H2 -4.5821 -2.5811 -0.1771 H 1 UNK 0.0618 13 H3 -3.3182 -2.2524 -2.2160 H 1 UNK 0.0618 14 H4 -1.4248 -0.7561 -2.2310 H 1 UNK 0.0621 15 H5 0.9133 -0.7235 0.6658 H 1 UNK 0.0258 16 H6 0.1075 0.3124 1.8193 H 1 UNK 0.0258 17 H7 1.4221 0.9376 0.8529 H 1 UNK 0.0258 18 H8 0.0590 0.6646 -1.1775 H 1 UNK 0.0641 19 H9 -1.2867 2.0689 0.9110 H 1 UNK 0.2102 @BOND 1 6 5 ar 2 6 1 ar 3 5 4 ar 4 8 1 1 5 8 9 1 6 8 7 1 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 18 8 18 1 19 9 19 1 @MOLECULE FDBF07308 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.5980 -0.2310 -0.2070 C.ar 1 UNK -0.0167 2 C1 -2.3140 -0.4220 0.9610 C.ar 1 UNK -0.0559 3 C2 -3.4030 -1.2730 0.9730 C.ar 1 UNK -0.0614 4 C3 -3.7710 -1.9430 -0.1850 C.ar 1 UNK -0.0617 5 C4 -3.0470 -1.7540 -1.3540 C.ar 1 UNK -0.0614 6 C5 -1.9630 -0.8980 -1.3620 C.ar 1 UNK -0.0559 7 C6 0.5820 0.2750 0.8610 C.3 1 UNK -0.0321 8 C7 -0.4150 0.7020 -0.2190 C.3 1 UNK 0.0854 9 O -0.8570 2.0350 0.0420 O.3 1 UNK -0.3845 10 C8 0.2630 0.6480 -1.5890 C.3 1 UNK -0.0321 11 H -2.0350 0.0710 1.8236 H 1 UNK 0.0621 12 H1 -3.9419 -1.4100 1.8424 H 1 UNK 0.0618 13 H2 -4.5821 -2.5811 -0.1771 H 1 UNK 0.0618 14 H3 -3.3182 -2.2524 -2.2160 H 1 UNK 0.0618 15 H4 -1.4248 -0.7561 -2.2310 H 1 UNK 0.0621 16 H5 0.9133 -0.7235 0.6658 H 1 UNK 0.0260 17 H6 0.1075 0.3124 1.8193 H 1 UNK 0.0260 18 H7 1.4221 0.9376 0.8529 H 1 UNK 0.0260 19 H8 -1.4889 2.3059 -0.6423 H 1 UNK 0.2106 20 H9 -0.4340 0.9465 -2.3439 H 1 UNK 0.0260 21 H10 0.5940 -0.3506 -1.7840 H 1 UNK 0.0260 22 H11 1.1033 1.3103 -1.5974 H 1 UNK 0.0260 @BOND 1 10 8 1 2 6 5 ar 3 6 1 ar 4 5 4 ar 5 8 1 1 6 8 9 1 7 8 7 1 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 7 18 1 19 9 19 1 20 10 20 1 21 10 21 1 22 10 22 1 @MOLECULE FDBF07309 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.8380 -2.7840 -0.1740 O.3 1 UNK -0.5068 2 C -1.5980 -0.2310 -0.2070 C.ar 1 UNK -0.0192 3 C1 -2.3140 -0.4220 0.9610 C.ar 1 UNK -0.0527 4 C2 -3.4030 -1.2730 0.9730 C.ar 1 UNK -0.0198 5 C3 -3.7710 -1.9430 -0.1850 C.ar 1 UNK 0.1169 6 C4 -3.0470 -1.7540 -1.3540 C.ar 1 UNK -0.0198 7 C5 -1.9630 -0.8980 -1.3620 C.ar 1 UNK -0.0527 8 C6 0.5820 0.2750 0.8610 C.3 1 UNK -0.0348 9 C7 -0.4150 0.7020 -0.2190 C.3 1 UNK 0.0774 10 O1 -0.8570 2.0350 0.0420 O.3 1 UNK -0.3875 11 H -5.0862 -3.2362 -0.9562 H 1 UNK 0.2921 12 H1 -2.0350 0.0710 1.8236 H 1 UNK 0.0622 13 H2 -3.9419 -1.4100 1.8424 H 1 UNK 0.0654 14 H3 -3.3182 -2.2524 -2.2160 H 1 UNK 0.0654 15 H4 -1.4248 -0.7561 -2.2310 H 1 UNK 0.0622 16 H5 0.9133 -0.7235 0.6658 H 1 UNK 0.0258 17 H6 0.1075 0.3124 1.8193 H 1 UNK 0.0258 18 H7 1.4221 0.9376 0.8529 H 1 UNK 0.0258 19 H8 0.0590 0.6646 -1.1775 H 1 UNK 0.0641 20 H9 -1.2867 2.0689 0.9110 H 1 UNK 0.2102 @BOND 1 7 6 ar 2 7 2 ar 3 6 5 ar 4 9 2 1 5 9 10 1 6 9 8 1 7 2 3 ar 8 5 1 1 9 5 4 ar 10 3 4 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 FDBF07310 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9130 0.3060 2.2170 C.3 1 UNK 0.4178 2 F -2.8890 0.1100 3.2010 F 1 UNK -0.1659 3 F1 -0.6870 -0.1900 2.6720 F 1 UNK -0.1659 4 F2 -1.7920 1.6730 1.9460 F 1 UNK -0.1659 5 C1 -1.5980 -0.2310 -0.2070 C.ar 1 UNK -0.0078 6 C2 -2.3140 -0.4220 0.9610 C.ar 1 UNK 0.0604 7 C3 -3.4030 -1.2730 0.9730 C.ar 1 UNK -0.0498 8 C4 -3.7710 -1.9430 -0.1850 C.ar 1 UNK -0.0612 9 C5 -3.0470 -1.7540 -1.3540 C.ar 1 UNK -0.0614 10 C6 -1.9630 -0.8980 -1.3620 C.ar 1 UNK -0.0556 11 C7 0.5820 0.2750 0.8610 C.3 1 UNK -0.0347 12 C8 -0.4150 0.7020 -0.2190 C.3 1 UNK 0.0779 13 O -0.8570 2.0350 0.0420 O.3 1 UNK -0.3874 14 H -3.9419 -1.4100 1.8424 H 1 UNK 0.0623 15 H1 -4.5821 -2.5811 -0.1771 H 1 UNK 0.0618 16 H2 -3.3182 -2.2524 -2.2160 H 1 UNK 0.0618 17 H3 -1.4248 -0.7561 -2.2310 H 1 UNK 0.0621 18 H4 0.9133 -0.7235 0.6658 H 1 UNK 0.0258 19 H5 0.1075 0.3124 1.8193 H 1 UNK 0.0258 20 H6 1.4221 0.9376 0.8529 H 1 UNK 0.0258 21 H7 0.0590 0.6646 -1.1775 H 1 UNK 0.0641 22 H8 -1.2867 2.0689 0.9110 H 1 UNK 0.2102 @BOND 1 10 9 ar 2 10 5 ar 3 9 8 ar 4 12 5 1 5 12 13 1 6 12 11 1 7 5 6 ar 8 8 7 ar 9 6 7 ar 10 6 1 1 11 4 1 1 12 1 3 1 13 1 2 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 13 22 1 @MOLECULE FDBF07312 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9130 0.3060 2.2170 C.3 1 UNK 0.4179 2 F -2.8890 0.1100 3.2010 F 1 UNK -0.1659 3 F1 -0.6870 -0.1900 2.6720 F 1 UNK -0.1659 4 F2 -1.7920 1.6730 1.9460 F 1 UNK -0.1659 5 O -4.8380 -2.7840 -0.1740 O.3 1 UNK -0.5068 6 C1 -1.5980 -0.2310 -0.2070 C.ar 1 UNK -0.0076 7 C2 -2.3140 -0.4220 0.9610 C.ar 1 UNK 0.0638 8 C3 -3.4030 -1.2730 0.9730 C.ar 1 UNK -0.0082 9 C4 -3.7710 -1.9430 -0.1850 C.ar 1 UNK 0.1174 10 C5 -3.0470 -1.7540 -1.3540 C.ar 1 UNK -0.0198 11 C6 -1.9630 -0.8980 -1.3620 C.ar 1 UNK -0.0522 12 C7 0.5820 0.2750 0.8610 C.3 1 UNK -0.0347 13 C8 -0.4150 0.7020 -0.2190 C.3 1 UNK 0.0779 14 O1 -0.8570 2.0350 0.0420 O.3 1 UNK -0.3874 15 H -5.0862 -3.2362 -0.9562 H 1 UNK 0.2921 16 H1 -3.9419 -1.4100 1.8424 H 1 UNK 0.0660 17 H2 -3.3182 -2.2524 -2.2160 H 1 UNK 0.0654 18 H3 -1.4248 -0.7561 -2.2310 H 1 UNK 0.0622 19 H4 0.9133 -0.7235 0.6658 H 1 UNK 0.0258 20 H5 0.1075 0.3124 1.8193 H 1 UNK 0.0258 21 H6 1.4221 0.9376 0.8529 H 1 UNK 0.0258 22 H7 0.0590 0.6646 -1.1775 H 1 UNK 0.0641 23 H8 -1.2867 2.0689 0.9110 H 1 UNK 0.2102 @BOND 1 11 10 ar 2 11 6 ar 3 10 9 ar 4 13 6 1 5 13 14 1 6 13 12 1 7 6 7 ar 8 9 5 1 9 9 8 ar 10 7 8 ar 11 7 1 1 12 4 1 1 13 1 3 1 14 1 2 1 15 5 15 1 16 8 16 1 17 10 17 1 18 11 18 1 19 12 19 1 20 12 20 1 21 12 21 1 22 13 22 1 23 14 23 1 @MOLECULE FDBF07313 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.8380 -2.7840 -0.1740 O.3 1 UNK -0.5068 2 C -1.5980 -0.2310 -0.2070 C.ar 1 UNK -0.0164 3 C1 -2.3140 -0.4220 0.9610 C.ar 1 UNK -0.0524 4 C2 -3.4030 -1.2730 0.9730 C.ar 1 UNK -0.0198 5 C3 -3.7710 -1.9430 -0.1850 C.ar 1 UNK 0.1169 6 C4 -3.0470 -1.7540 -1.3540 C.ar 1 UNK -0.0198 7 C5 -1.9630 -0.8980 -1.3620 C.ar 1 UNK -0.0524 8 C6 0.5820 0.2750 0.8610 C.3 1 UNK -0.0321 9 C7 -0.4150 0.7020 -0.2190 C.3 1 UNK 0.0854 10 O1 -0.8570 2.0350 0.0420 O.3 1 UNK -0.3845 11 C8 0.2630 0.6480 -1.5890 C.3 1 UNK -0.0321 12 H -5.0862 -3.2362 -0.9562 H 1 UNK 0.2921 13 H1 -2.0350 0.0710 1.8236 H 1 UNK 0.0622 14 H2 -3.9419 -1.4100 1.8424 H 1 UNK 0.0654 15 H3 -3.3182 -2.2524 -2.2160 H 1 UNK 0.0654 16 H4 -1.4248 -0.7561 -2.2310 H 1 UNK 0.0622 17 H5 0.9133 -0.7235 0.6658 H 1 UNK 0.0260 18 H6 0.1075 0.3124 1.8193 H 1 UNK 0.0260 19 H7 1.4221 0.9376 0.8529 H 1 UNK 0.0260 20 H8 -1.4889 2.3059 -0.6423 H 1 UNK 0.2106 21 H9 -0.4340 0.9465 -2.3439 H 1 UNK 0.0260 22 H10 0.5940 -0.3506 -1.7840 H 1 UNK 0.0260 23 H11 1.1033 1.3103 -1.5974 H 1 UNK 0.0260 @BOND 1 11 9 1 2 7 6 ar 3 7 2 ar 4 6 5 ar 5 9 2 1 6 9 10 1 7 9 8 1 8 2 3 ar 9 5 1 1 10 5 4 ar 11 3 4 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 10 20 1 21 11 21 1 22 11 22 1 23 11 23 1 @MOLECULE FDBF07314 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9130 0.3060 2.2170 C.3 1 UNK 0.4179 2 F -2.8890 0.1100 3.2010 F 1 UNK -0.1659 3 F1 -0.6870 -0.1900 2.6720 F 1 UNK -0.1659 4 F2 -1.7920 1.6730 1.9460 F 1 UNK -0.1659 5 O -4.8380 -2.7840 -0.1740 O.3 1 UNK -0.5068 6 C1 -1.5980 -0.2310 -0.2070 C.ar 1 UNK -0.0048 7 C2 -2.3140 -0.4220 0.9610 C.ar 1 UNK 0.0641 8 C3 -3.4030 -1.2730 0.9730 C.ar 1 UNK -0.0082 9 C4 -3.7710 -1.9430 -0.1850 C.ar 1 UNK 0.1174 10 C5 -3.0470 -1.7540 -1.3540 C.ar 1 UNK -0.0198 11 C6 -1.9630 -0.8980 -1.3620 C.ar 1 UNK -0.0519 12 C7 0.5820 0.2750 0.8610 C.3 1 UNK -0.0321 13 C8 -0.4150 0.7020 -0.2190 C.3 1 UNK 0.0859 14 O1 -0.8570 2.0350 0.0420 O.3 1 UNK -0.3845 15 C9 0.2630 0.6480 -1.5890 C.3 1 UNK -0.0321 16 H -5.0862 -3.2362 -0.9562 H 1 UNK 0.2921 17 H1 -3.9419 -1.4100 1.8424 H 1 UNK 0.0660 18 H2 -3.3182 -2.2524 -2.2160 H 1 UNK 0.0654 19 H3 -1.4248 -0.7561 -2.2310 H 1 UNK 0.0622 20 H4 0.9133 -0.7235 0.6658 H 1 UNK 0.0260 21 H5 0.1075 0.3124 1.8193 H 1 UNK 0.0260 22 H6 1.4221 0.9376 0.8529 H 1 UNK 0.0260 23 H7 -1.4889 2.3059 -0.6423 H 1 UNK 0.2106 24 H8 -0.4340 0.9465 -2.3439 H 1 UNK 0.0260 25 H9 0.5940 -0.3506 -1.7840 H 1 UNK 0.0260 26 H10 1.1033 1.3103 -1.5974 H 1 UNK 0.0260 @BOND 1 15 13 1 2 11 10 ar 3 11 6 ar 4 10 9 ar 5 13 6 1 6 13 14 1 7 13 12 1 8 6 7 ar 9 9 5 1 10 9 8 ar 11 7 8 ar 12 7 1 1 13 4 1 1 14 1 3 1 15 1 2 1 16 5 16 1 17 8 17 1 18 10 18 1 19 11 19 1 20 12 20 1 21 12 21 1 22 12 22 1 23 14 23 1 24 15 24 1 25 15 25 1 26 15 26 1 @MOLECULE FDBF07315 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0460 -2.7140 0.7020 C.ar 1 UNK 0.1168 2 N -1.0940 -3.3830 0.5360 N.ar 1 UNK -0.2271 3 C1 -1.0820 -4.6500 0.1530 C.ar 1 UNK 0.1176 4 N1 0.0510 -5.3010 -0.0680 N.ar 1 UNK -0.2405 5 C2 1.2220 -4.7010 0.0820 C.ar 1 UNK 0.0426 6 C3 1.2590 -3.3760 0.4750 C.ar 1 UNK -0.0067 7 C4 2.5010 -5.4550 -0.1730 C.3 1 UNK -0.0222 8 C5 0.0050 1.1940 1.8660 C.3 1 UNK -0.0022 9 C6 0.0200 -0.2170 1.4460 C.1 1 UNK -0.0988 10 C7 0.0320 -1.3420 1.1100 C.1 1 UNK -0.0466 11 H -1.9787 -5.1440 0.0230 H 1 UNK 0.1047 12 H1 2.1591 -2.8864 0.5981 H 1 UNK 0.0663 13 H2 2.2713 -6.4582 -0.4657 H 1 UNK 0.0293 14 H3 3.0903 -5.4700 0.7200 H 1 UNK 0.0293 15 H4 3.0499 -4.9723 -0.9544 H 1 UNK 0.0293 16 H5 0.4961 1.2898 2.8118 H 1 UNK 0.0362 17 H6 -1.0073 1.5291 1.9542 H 1 UNK 0.0362 18 H7 0.5153 1.7885 1.1373 H 1 UNK 0.0362 @BOND 1 7 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 1 10 1 9 10 9 3 10 9 8 1 11 3 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 FDBF07316 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0460 -2.7140 0.7020 C.ar 1 UNK 0.1187 2 N -1.0940 -3.3830 0.5360 N.ar 1 UNK -0.2062 3 C1 -1.0820 -4.6500 0.1530 C.ar 1 UNK 0.2139 4 N1 0.0510 -5.3010 -0.0680 N.ar 1 UNK -0.2199 5 C2 1.2220 -4.7010 0.0820 C.ar 1 UNK 0.0445 6 C3 1.2590 -3.3760 0.4750 C.ar 1 UNK -0.0066 7 C4 2.5010 -5.4550 -0.1730 C.3 1 UNK -0.0222 8 C5 0.0050 1.1940 1.8660 C.3 1 UNK -0.0022 9 C6 0.0200 -0.2170 1.4460 C.1 1 UNK -0.0988 10 C7 0.0320 -1.3420 1.1100 C.1 1 UNK -0.0465 11 N2 -2.2860 -5.3150 -0.0140 N.pl3 1 UNK -0.3274 12 H 2.1591 -2.8864 0.5981 H 1 UNK 0.0663 13 H1 2.2713 -6.4582 -0.4657 H 1 UNK 0.0293 14 H2 3.0903 -5.4700 0.7200 H 1 UNK 0.0293 15 H3 3.0499 -4.9723 -0.9544 H 1 UNK 0.0293 16 H4 0.3681 1.2713 2.8695 H 1 UNK 0.0362 17 H5 -0.9958 1.5695 1.8189 H 1 UNK 0.0362 18 H6 0.6318 1.7666 1.2148 H 1 UNK 0.0362 19 H7 -2.2925 -6.2575 -0.2985 H 1 UNK 0.1452 20 H8 -3.1350 -4.8450 0.1518 H 1 UNK 0.1452 @BOND 1 7 5 1 2 4 5 ar 3 4 3 ar 4 11 3 1 5 5 6 ar 6 3 2 ar 7 6 1 ar 8 2 1 ar 9 1 10 1 10 10 9 3 11 9 8 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 11 19 1 20 11 20 1 @MOLECULE FDBF07317 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.9560 -1.1650 0.3260 O.3 1 UNK -0.5067 2 C -6.1860 -5.0910 -2.3720 C.ar 1 UNK 0.0399 3 C1 -6.8260 -5.2890 -1.1470 C.ar 1 UNK -0.0383 4 C2 -8.0970 -5.8250 -1.1150 C.ar 1 UNK -0.0581 5 C3 -8.7320 -6.1770 -2.2930 C.ar 1 UNK -0.0615 6 C4 -8.1010 -5.9880 -3.5100 C.ar 1 UNK -0.0610 7 C5 -6.8330 -5.4480 -3.5570 C.ar 1 UNK -0.0494 8 C6 -6.1350 -4.9060 0.1360 C.3 1 UNK -0.0390 9 C7 -1.2980 -2.1740 -0.5180 C.ar 1 UNK 0.1186 10 C8 -2.5710 -2.7160 -0.4680 C.ar 1 UNK 0.0011 11 C9 -2.9190 -3.7490 -1.3400 C.ar 1 UNK 0.0371 12 C10 -1.9770 -4.2360 -2.2490 C.ar 1 UNK -0.0402 13 C11 -0.7100 -3.6920 -2.2860 C.ar 1 UNK -0.0566 14 C12 -0.3680 -2.6660 -1.4250 C.ar 1 UNK -0.0201 15 N -4.1780 -4.2850 -1.3010 N.am 1 UNK -0.2814 16 C13 -4.8280 -4.5110 -2.4150 C.2 1 UNK 0.2485 17 O1 -4.2560 -4.2140 -3.6040 O.2 1 UNK -0.2698 18 H -0.0946 -0.7979 0.2925 H 1 UNK 0.2921 19 H1 -8.5749 -5.9636 -0.2109 H 1 UNK 0.0620 20 H2 -9.6806 -6.5824 -2.2638 H 1 UNK 0.0618 21 H3 -8.5807 -6.2519 -4.3848 H 1 UNK 0.0618 22 H4 -6.3635 -5.3081 -4.4653 H 1 UNK 0.0625 23 H5 -5.1655 -4.5110 -0.0852 H 1 UNK 0.0278 24 H6 -6.0344 -5.7703 0.7587 H 1 UNK 0.0278 25 H7 -6.7144 -4.1647 0.6456 H 1 UNK 0.0278 26 H8 -3.2601 -2.3576 0.2115 H 1 UNK 0.0673 27 H9 -2.2288 -5.0024 -2.8926 H 1 UNK 0.0636 28 H10 -0.0151 -4.0521 -2.9587 H 1 UNK 0.0619 29 H11 0.5820 -2.2640 -1.4562 H 1 UNK 0.0654 30 H12 -4.5947 -4.5005 -0.4355 H 1 UNK 0.1551 @BOND 1 17 16 2 2 7 6 ar 3 7 2 ar 4 6 5 ar 5 16 2 1 6 16 15 am 7 2 3 ar 8 5 4 ar 9 13 12 ar 10 13 14 ar 11 12 11 ar 12 14 9 ar 13 11 15 1 14 11 10 ar 15 3 4 ar 16 3 8 1 17 9 10 ar 18 9 1 1 19 1 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 8 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 14 29 1 31 15 30 1 @MOLECULE FDBF07318 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4470 0.3030 4.0550 O.3 1 UNK -0.3738 2 C -5.7520 -0.2320 3.8260 C.3 1 UNK 0.0371 3 N -0.9930 -0.0170 2.8930 N.am 1 UNK -0.3274 4 C1 -2.1030 0.3670 3.5530 C.2 1 UNK 0.2363 5 O1 -2.0340 1.2240 4.4090 O.2 1 UNK -0.2735 6 C2 -3.4310 -0.2670 3.2280 C.3 1 UNK 0.1231 7 H -6.4523 0.2436 4.4804 H 1 UNK 0.0524 8 H1 -5.7443 -1.2849 4.0164 H 1 UNK 0.0524 9 H2 -6.0366 -0.0554 2.8098 H 1 UNK 0.0524 10 H3 -1.0491 -0.7124 2.1984 H 1 UNK 0.1450 11 H4 -0.1258 0.3978 3.1053 H 1 UNK 0.1450 12 H5 -3.3761 -1.3207 3.4059 H 1 UNK 0.0656 13 H6 -3.6680 -0.0903 2.1996 H 1 UNK 0.0656 @BOND 1 3 4 am 2 6 4 1 3 6 1 1 4 4 5 2 5 2 1 1 6 2 7 1 7 2 8 1 8 2 9 1 9 3 10 1 10 3 11 1 11 6 12 1 12 6 13 1 @MOLECULE FDBF07319 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.4470 0.3030 4.0550 O.3 1 UNK -0.3738 2 C -5.7520 -0.2320 3.8260 C.3 1 UNK 0.0371 3 N -0.9930 -0.0170 2.8930 N.am 1 UNK -0.2831 4 C1 -2.1030 0.3670 3.5530 C.2 1 UNK 0.2430 5 O1 -2.0340 1.2240 4.4090 O.2 1 UNK -0.2729 6 C2 -1.0710 0.8070 0.1700 C.3 1 UNK -0.0379 7 C3 -1.1160 -0.6470 0.5640 C.ar 1 UNK -0.0290 8 C4 -1.0730 -1.0050 1.9050 C.ar 1 UNK 0.0393 9 C5 -1.1210 -2.3460 2.2640 C.ar 1 UNK -0.0290 10 C6 -1.2000 -3.3190 1.2870 C.ar 1 UNK -0.0571 11 C7 -1.2360 -2.9590 -0.0470 C.ar 1 UNK -0.0611 12 C8 -1.1940 -1.6250 -0.4080 C.ar 1 UNK -0.0571 13 C9 -1.0810 -2.7390 3.7190 C.3 1 UNK -0.0379 14 C10 -3.4310 -0.2670 3.2280 C.3 1 UNK 0.1236 15 H -6.4523 0.2436 4.4804 H 1 UNK 0.0524 16 H1 -5.7443 -1.2849 4.0164 H 1 UNK 0.0524 17 H2 -6.0366 -0.0554 2.8098 H 1 UNK 0.0524 18 H3 -0.1257 0.3974 3.1057 H 1 UNK 0.1549 19 H4 -1.1138 0.8892 -0.8960 H 1 UNK 0.0278 20 H5 -0.1616 1.2448 0.5252 H 1 UNK 0.0278 21 H6 -1.9056 1.3193 0.6010 H 1 UNK 0.0278 22 H7 -1.2322 -4.3156 1.5532 H 1 UNK 0.0621 23 H8 -1.2944 -3.6877 -0.7754 H 1 UNK 0.0618 24 H9 -1.2210 -1.3598 -1.4050 H 1 UNK 0.0621 25 H10 -1.1273 -3.8048 3.8020 H 1 UNK 0.0278 26 H11 -1.9157 -2.3050 4.2287 H 1 UNK 0.0278 27 H12 -0.1717 -2.3861 4.1589 H 1 UNK 0.0278 28 H13 -3.3761 -1.3207 3.4059 H 1 UNK 0.0656 29 H14 -3.6680 -0.0903 2.1996 H 1 UNK 0.0656 @BOND 1 12 11 ar 2 12 7 ar 3 11 10 ar 4 6 7 1 5 7 8 ar 6 10 9 ar 7 8 9 ar 8 8 3 1 9 9 13 1 10 3 4 am 11 14 4 1 12 14 1 1 13 4 5 2 14 2 1 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 6 21 1 22 10 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 @MOLECULE FDBF07320 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0420 -1.5410 3.3450 N.pl3 1 UNK -0.3579 2 C 0.0460 -1.2210 4.7030 C.ar 1 UNK 0.0259 3 C1 0.0600 -2.2320 5.6570 C.ar 1 UNK -0.0227 4 C2 0.0700 -1.9110 7.0010 C.ar 1 UNK 0.0427 5 C3 0.0540 -0.5850 7.3970 C.ar 1 UNK -0.0433 6 C4 0.0340 0.4230 6.4500 C.ar 1 UNK -0.0586 7 C5 0.0310 0.1090 5.1060 C.ar 1 UNK -0.0410 8 Cl 0.0950 -3.1720 8.1940 Cl 1 UNK -0.0835 9 H 0.0321 -0.8241 2.6704 H 1 UNK 0.1423 10 H1 0.0491 -2.4837 3.0614 H 1 UNK 0.1423 11 H2 0.0629 -3.2209 5.3619 H 1 UNK 0.0650 12 H3 0.0570 -0.3477 8.4013 H 1 UNK 0.0632 13 H4 0.0213 1.4108 6.7487 H 1 UNK 0.0619 14 H5 0.0176 0.8619 4.4003 H 1 UNK 0.0636 @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 8 1 9 1 9 1 10 1 10 1 11 3 11 1 12 5 12 1 13 6 13 1 14 7 14 1 @MOLECULE FDBF07321 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8750 -1.0350 1.6480 C.3 1 UNK -0.0601 2 C1 0.1060 1.9700 -0.1060 C.3 1 UNK -0.0575 3 C2 -0.1130 0.4580 -0.0120 C.3 1 UNK -0.0086 4 C3 0.5660 -0.0950 1.2540 C.3 1 UNK 0.0629 5 C4 1.6190 -1.1170 0.7780 C.3 1 UNK -0.0173 6 C5 1.9370 -0.6860 -0.6750 C.3 1 UNK -0.0475 7 C6 0.5520 -0.2470 -1.2120 C.3 1 UNK -0.0452 8 O -0.4010 -0.7390 2.0850 O.3 1 UNK -0.3910 9 C7 -1.6100 0.1460 0.0170 C.3 1 UNK -0.0575 10 H 3.5939 -1.7493 1.3047 H 1 UNK 0.0233 11 H1 2.6189 -1.2472 2.6650 H 1 UNK 0.0233 12 H2 3.2905 -0.0511 1.5827 H 1 UNK 0.0233 13 H3 -0.3691 2.3450 -0.9883 H 1 UNK 0.0236 14 H4 1.1550 2.1764 -0.1506 H 1 UNK 0.0236 15 H5 -0.3147 2.4456 0.7552 H 1 UNK 0.0236 16 H6 1.0186 0.6887 1.8248 H 1 UNK 0.0601 17 H7 1.2701 -2.1266 0.8401 H 1 UNK 0.0323 18 H8 2.6328 0.1267 -0.6927 H 1 UNK 0.0269 19 H9 2.3918 -1.4601 -1.2572 H 1 UNK 0.0269 20 H10 -0.0223 -1.0959 -1.5193 H 1 UNK 0.0271 21 H11 0.6275 0.3879 -2.0700 H 1 UNK 0.0271 22 H12 -0.8271 -1.4558 1.5895 H 1 UNK 0.2098 23 H13 -2.0724 0.5341 -0.8664 H 1 UNK 0.0236 24 H14 -2.0521 0.5992 0.8796 H 1 UNK 0.0236 25 H15 -1.7528 -0.9136 0.0582 H 1 UNK 0.0236 @BOND 1 7 6 1 2 7 3 1 3 6 5 1 4 2 3 1 5 3 9 1 6 3 4 1 7 5 4 1 8 5 1 1 9 4 8 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 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 9 25 1 @MOLECULE FDBF07322 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1060 1.9700 -0.1060 C.3 1 UNK -0.0572 2 C1 -0.1130 0.4580 -0.0120 C.3 1 UNK -0.0063 3 C2 0.5660 -0.0950 1.2540 C.3 1 UNK 0.0684 4 C3 1.6190 -1.1170 0.7780 C.3 1 UNK -0.0237 5 C4 1.9370 -0.6860 -0.6750 C.3 1 UNK -0.0499 6 C5 0.5520 -0.2470 -1.2120 C.3 1 UNK -0.0452 7 O -0.4010 -0.7390 2.0850 O.3 1 UNK -0.3883 8 C6 -1.6100 0.1460 0.0170 C.3 1 UNK -0.0572 9 C7 1.2460 1.0400 2.0220 C.3 1 UNK -0.0356 10 H -0.3691 2.3450 -0.9883 H 1 UNK 0.0236 11 H1 1.1550 2.1764 -0.1506 H 1 UNK 0.0236 12 H2 -0.3147 2.4456 0.7552 H 1 UNK 0.0236 13 H3 2.4965 -1.0700 1.3884 H 1 UNK 0.0293 14 H4 1.2677 -2.1259 0.8387 H 1 UNK 0.0293 15 H5 2.6328 0.1267 -0.6927 H 1 UNK 0.0266 16 H6 2.3918 -1.4601 -1.2572 H 1 UNK 0.0266 17 H7 -0.0223 -1.0959 -1.5193 H 1 UNK 0.0271 18 H8 0.6275 0.3879 -2.0700 H 1 UNK 0.0271 19 H9 -0.8264 -1.4564 1.5898 H 1 UNK 0.2102 20 H10 -2.0724 0.5341 -0.8664 H 1 UNK 0.0236 21 H11 -2.0521 0.5992 0.8796 H 1 UNK 0.0236 22 H12 -1.7528 -0.9136 0.0582 H 1 UNK 0.0236 23 H13 1.9677 1.5153 1.3910 H 1 UNK 0.0257 24 H14 1.7349 0.6426 2.8868 H 1 UNK 0.0257 25 H15 0.5109 1.7559 2.3253 H 1 UNK 0.0257 @BOND 1 6 5 1 2 6 2 1 3 5 4 1 4 1 2 1 5 2 8 1 6 2 3 1 7 4 3 1 8 3 9 1 9 3 7 1 10 1 10 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 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 FDBF07323 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8750 -1.0350 1.6480 C.3 1 UNK -0.0598 2 C1 0.1060 1.9700 -0.1060 C.3 1 UNK -0.0572 3 C2 -0.1130 0.4580 -0.0120 C.3 1 UNK -0.0061 4 C3 0.5660 -0.0950 1.2540 C.3 1 UNK 0.0709 5 C4 1.6190 -1.1170 0.7780 C.3 1 UNK -0.0147 6 C5 1.9370 -0.6860 -0.6750 C.3 1 UNK -0.0473 7 C6 0.5520 -0.2470 -1.2120 C.3 1 UNK -0.0449 8 O -0.4010 -0.7390 2.0850 O.3 1 UNK -0.3881 9 C7 -1.6100 0.1460 0.0170 C.3 1 UNK -0.0572 10 C8 1.2460 1.0400 2.0220 C.3 1 UNK -0.0353 11 H 3.5939 -1.7493 1.3047 H 1 UNK 0.0233 12 H1 2.6189 -1.2472 2.6650 H 1 UNK 0.0233 13 H2 3.2905 -0.0511 1.5827 H 1 UNK 0.0233 14 H3 -0.3691 2.3450 -0.9883 H 1 UNK 0.0236 15 H4 1.1550 2.1764 -0.1506 H 1 UNK 0.0236 16 H5 -0.3147 2.4456 0.7552 H 1 UNK 0.0236 17 H6 1.2701 -2.1266 0.8401 H 1 UNK 0.0326 18 H7 2.6328 0.1267 -0.6927 H 1 UNK 0.0269 19 H8 2.3918 -1.4601 -1.2572 H 1 UNK 0.0269 20 H9 -0.0223 -1.0959 -1.5193 H 1 UNK 0.0271 21 H10 0.6275 0.3879 -2.0700 H 1 UNK 0.0271 22 H11 -0.8264 -1.4564 1.5898 H 1 UNK 0.2102 23 H12 -2.0724 0.5341 -0.8664 H 1 UNK 0.0236 24 H13 -2.0521 0.5992 0.8796 H 1 UNK 0.0236 25 H14 -1.7528 -0.9136 0.0582 H 1 UNK 0.0236 26 H15 1.9677 1.5153 1.3910 H 1 UNK 0.0257 27 H16 1.7349 0.6426 2.8868 H 1 UNK 0.0257 28 H17 0.5109 1.7559 2.3253 H 1 UNK 0.0257 @BOND 1 7 6 1 2 7 3 1 3 6 5 1 4 2 3 1 5 3 9 1 6 3 4 1 7 5 4 1 8 5 1 1 9 4 10 1 10 4 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 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 26 10 26 1 27 10 27 1 28 10 28 1 @MOLECULE FDBF07326 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1060 1.9700 -0.1060 C.3 1 UNK -0.0575 2 C1 -0.1130 0.4580 -0.0120 C.3 1 UNK -0.0089 3 C2 0.5660 -0.0950 1.2540 C.3 1 UNK 0.0604 4 C3 1.6190 -1.1170 0.7780 C.3 1 UNK -0.0263 5 C4 1.9370 -0.6860 -0.6750 C.3 1 UNK -0.0501 6 C5 0.5520 -0.2470 -1.2120 C.3 1 UNK -0.0454 7 O -0.4010 -0.7390 2.0850 O.3 1 UNK -0.3913 8 C6 -1.6100 0.1460 0.0170 C.3 1 UNK -0.0575 9 H -0.3583 2.4503 0.7298 H 1 UNK 0.0236 10 H1 -0.3259 2.3372 -1.0135 H 1 UNK 0.0236 11 H2 1.1553 2.1795 -0.1000 H 1 UNK 0.0236 12 H3 1.0186 0.6887 1.8248 H 1 UNK 0.0598 13 H4 1.2214 -2.1101 0.8008 H 1 UNK 0.0290 14 H5 2.4886 -1.1300 1.4013 H 1 UNK 0.0290 15 H6 2.3292 -1.5037 -1.2427 H 1 UNK 0.0266 16 H7 2.6789 0.0825 -0.7367 H 1 UNK 0.0266 17 H8 0.6607 0.4273 -2.0357 H 1 UNK 0.0271 18 H9 -0.0264 -1.0705 -1.5755 H 1 UNK 0.0271 19 H10 -0.8271 -1.4558 1.5895 H 1 UNK 0.2098 20 H11 -2.0611 0.6395 0.8524 H 1 UNK 0.0236 21 H12 -1.7524 -0.9106 0.1074 H 1 UNK 0.0236 22 H13 -2.0638 0.4909 -0.8885 H 1 UNK 0.0236 @BOND 1 1 2 1 2 2 3 1 3 2 8 1 4 2 6 1 5 3 4 1 6 3 7 1 7 4 5 1 8 5 6 1 9 1 9 1 10 1 10 1 11 1 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 8 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF07327 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2010 1.4390 -0.0410 C.3 1 UNK -0.0357 2 C1 0.7310 0.0070 -0.0580 C.ar 1 UNK 0.0026 3 C2 0.2110 -0.7660 1.0790 C.ar 1 UNK 0.0802 4 C3 -0.0850 -2.0010 0.5790 C.ar 1 UNK 0.1145 5 O 0.2210 -2.0130 -0.7230 O.2 1 UNK -0.4641 6 C4 0.7070 -0.8230 -1.1120 C.ar 1 UNK 0.1058 7 C5 1.1540 -0.4760 -2.5080 C.3 1 UNK -0.0061 8 C6 -0.6530 -3.1560 1.3620 C.3 1 UNK -0.0056 9 C7 0.0370 -0.3020 2.4670 C.2 1 UNK 0.2451 10 N 1.0090 -0.4490 3.3340 N.am 1 UNK -0.3252 11 O1 -1.1260 0.2750 2.8460 O.2 1 UNK -0.2703 12 H 1.0976 1.8366 0.9470 H 1 UNK 0.0279 13 H1 0.6105 2.0163 -0.7214 H 1 UNK 0.0279 14 H2 2.2285 1.4807 -0.3365 H 1 UNK 0.0279 15 H3 1.4949 0.5380 -2.5317 H 1 UNK 0.0308 16 H4 0.3332 -0.5923 -3.1846 H 1 UNK 0.0308 17 H5 1.9514 -1.1272 -2.7994 H 1 UNK 0.0308 18 H6 -0.7976 -2.8600 2.3800 H 1 UNK 0.0308 19 H7 0.0267 -3.9815 1.3237 H 1 UNK 0.0308 20 H8 -1.5916 -3.4468 0.9384 H 1 UNK 0.0308 21 H9 1.8555 -0.8690 3.0579 H 1 UNK 0.1453 22 H10 0.8925 -0.1394 4.2613 H 1 UNK 0.1453 @BOND 1 1 2 1 2 2 3 ar 3 2 6 ar 4 3 4 ar 5 3 9 1 6 4 5 ar 7 4 8 1 8 5 6 ar 9 6 7 1 10 9 10 am 11 9 11 2 12 1 12 1 13 1 13 1 14 1 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 10 21 1 22 10 22 1 @MOLECULE FDBF07328 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4610 0.0100 C.3 1 UNK 0.0382 2 N 0.0020 -0.0040 0.0020 N.2 1 UNK -0.2379 3 C1 0.5430 -0.6170 -0.9440 C.1 1 UNK 0.0355 4 S 1.2150 -1.3780 -2.1200 S.2 1 UNK 0.0203 5 H -0.5190 1.8061 0.8902 H 1 UNK 0.0480 6 H1 -0.5354 1.8154 -0.8570 H 1 UNK 0.0480 7 H2 0.9858 1.8315 0.0026 H 1 UNK 0.0480 @BOND 1 1 2 1 2 2 3 2 3 3 4 2 4 1 5 1 5 1 6 1 6 1 7 1 @MOLECULE FDBF07329 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3920 0.0100 C.ar 1 UNK -0.0529 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0027 3 C2 1.2240 -0.6790 -0.0140 C.ar 1 UNK -0.0529 4 C3 2.4040 0.0360 -0.0220 C.ar 1 UNK -0.0611 5 C4 2.3780 1.4190 -0.0130 C.ar 1 UNK -0.0617 6 C5 1.1700 2.0950 0.0020 C.ar 1 UNK -0.0611 7 C6 -1.2650 -0.7630 0.0110 C.2 1 UNK 0.0717 8 O -1.2460 -1.9780 0.0050 O.co2 1 UNK -0.5446 9 O1 -2.4420 -0.1090 0.0260 O.co2 1 UNK -0.5446 10 H -0.9170 1.8969 0.0219 H 1 UNK 0.0624 11 H1 1.2446 -1.7108 -0.0198 H 1 UNK 0.0624 12 H2 3.3078 -0.4620 -0.0347 H 1 UNK 0.0618 13 H3 3.2633 1.9494 -0.0175 H 1 UNK 0.0618 14 H4 1.1574 3.1269 0.0072 H 1 UNK 0.0618 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 7 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 7 8 ar 9 7 9 ar 10 1 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 6 14 1 @MOLECULE FDBF07330 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0180 -1.1400 -0.0040 N.1 1 UNK -0.1740 2 C 0.0020 -0.0040 0.0020 C.1 1 UNK 0.1716 3 N1 -0.0160 1.3510 0.0090 N.pl3 1 UNK -0.2433 4 C1 1.1690 2.0570 0.0020 C.2 1 UNK 0.0849 5 N2 2.3060 1.4210 -0.0120 N.2 1 UNK -0.2917 6 H -0.8751 1.8317 0.0191 H 1 UNK 0.1649 7 H1 1.1550 3.0889 0.0079 H 1 UNK 0.1000 8 H2 2.3194 0.4366 -0.0176 H 1 UNK 0.1875 @BOND 1 5 4 2 2 1 2 3 3 2 3 1 4 4 3 1 5 3 6 1 6 4 7 1 7 5 8 1 @MOLECULE FDBF07332 5 4 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0180 -1.1400 -0.0040 N.1 1 UNK -0.1745 2 C 0.0020 -0.0040 0.0020 C.1 1 UNK 0.1635 3 N1 -0.0160 1.3510 0.0090 N.pl3 1 UNK -0.2969 4 H -0.3699 1.8426 -0.7671 H 1 UNK 0.1540 5 H1 0.3248 1.8438 0.7902 H 1 UNK 0.1540 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 3 5 1 @MOLECULE FDBF07333 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5980 0.9980 2.5030 C.ar 1 UNK -0.0160 2 C1 1.9040 2.2720 2.0040 C.ar 1 UNK 0.1204 3 C2 3.1560 2.8200 2.2370 C.ar 1 UNK -0.0189 4 C3 4.1010 2.1080 2.9490 C.ar 1 UNK -0.0441 5 C4 3.8060 0.8450 3.4390 C.ar 1 UNK 0.0210 6 C5 2.5640 0.2880 3.2210 C.ar 1 UNK -0.0330 7 Br 5.1120 -0.1170 4.4110 Br 1 UNK -0.0500 8 C6 2.2480 -1.0850 3.7570 C.3 1 UNK -0.0385 9 O 0.9740 2.9710 1.3050 O.3 1 UNK -0.4951 10 C7 1.3850 4.2210 0.7490 C.3 1 UNK 0.0788 11 H 0.6652 0.5872 2.3411 H 1 UNK 0.0657 12 H1 3.3819 3.7608 1.8780 H 1 UNK 0.0654 13 H2 5.0327 2.5186 3.1174 H 1 UNK 0.0630 14 H3 1.2456 -1.3493 3.4921 H 1 UNK 0.0278 15 H4 2.3467 -1.0834 4.8224 H 1 UNK 0.0278 16 H5 2.9274 -1.7969 3.3370 H 1 UNK 0.0278 17 H6 0.5639 4.6664 0.2271 H 1 UNK 0.0660 18 H7 2.1948 4.0596 0.0685 H 1 UNK 0.0660 19 H8 1.7041 4.8732 1.5349 H 1 UNK 0.0660 @BOND 1 10 9 1 2 9 2 1 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 8 1 10 5 7 1 11 1 11 1 12 3 12 1 13 4 13 1 14 8 14 1 15 8 15 1 16 8 16 1 17 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF07334 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2860 -2.3880 2.6800 O.3 1 UNK -0.4950 2 C -0.8680 -2.5190 3.5120 C.3 1 UNK 0.0788 3 O1 -0.4810 -3.2260 -1.9400 O.3 1 UNK -0.4950 4 C1 -0.6860 -2.6730 -3.2420 C.3 1 UNK 0.0788 5 C2 -0.1620 1.3950 -0.4190 C.3 1 UNK -0.0395 6 C3 -0.1390 -0.0860 -0.1400 C.ar 1 UNK -0.0435 7 C4 0.0720 -0.5490 1.1630 C.ar 1 UNK -0.0168 8 C5 0.0870 -1.9290 1.4180 C.ar 1 UNK 0.1238 9 C6 -0.0970 -2.8230 0.3730 C.ar 1 UNK 0.0218 10 C7 -0.3010 -2.3500 -0.9190 C.ar 1 UNK 0.1238 11 C8 -0.3200 -0.9820 -1.1690 C.ar 1 UNK -0.0168 12 H -0.5750 -2.8874 4.4729 H 1 UNK 0.0660 13 H1 -1.5561 -3.2038 3.0622 H 1 UNK 0.0660 14 H2 -1.3372 -1.5639 3.6241 H 1 UNK 0.0660 15 H3 -0.8135 -3.4651 -3.9499 H 1 UNK 0.0660 16 H4 0.1631 -2.0826 -3.5165 H 1 UNK 0.0660 17 H5 -1.5611 -2.0573 -3.2343 H 1 UNK 0.0660 18 H6 -0.3343 1.5588 -1.4623 H 1 UNK 0.0278 19 H7 0.7775 1.8250 -0.1408 H 1 UNK 0.0278 20 H8 -0.9456 1.8526 0.1480 H 1 UNK 0.0278 21 H9 0.2161 0.1217 1.9340 H 1 UNK 0.0657 22 H10 -0.0825 -3.8388 0.5543 H 1 UNK 0.0691 23 H11 -0.4704 -0.6373 -2.1300 H 1 UNK 0.0657 @BOND 1 4 3 1 2 3 10 1 3 11 10 ar 4 11 6 ar 5 10 9 ar 6 5 6 1 7 6 7 ar 8 9 8 ar 9 7 8 ar 10 8 1 1 11 1 2 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 5 18 1 19 5 19 1 20 5 20 1 21 7 21 1 22 9 22 1 23 11 23 1 @MOLECULE FDBF07335 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.4810 -3.2260 -1.9400 O.3 1 UNK -0.4951 2 C -0.6860 -2.6730 -3.2420 C.3 1 UNK 0.0788 3 C1 -0.1620 1.3950 -0.4190 C.3 1 UNK -0.0389 4 C2 -0.1390 -0.0860 -0.1400 C.ar 1 UNK -0.0368 5 C3 0.0720 -0.5490 1.1630 C.ar 1 UNK 0.0173 6 C4 0.0870 -1.9290 1.4180 C.ar 1 UNK -0.0478 7 C5 -0.0970 -2.8230 0.3730 C.ar 1 UNK -0.0193 8 C6 -0.3010 -2.3500 -0.9190 C.ar 1 UNK 0.1204 9 C7 -0.3200 -0.9820 -1.1690 C.ar 1 UNK -0.0164 10 C8 0.2670 0.4080 2.2650 C.2 1 UNK 0.1505 11 O1 -0.6690 0.7120 2.9800 O.2 1 UNK -0.2957 12 H -0.8135 -3.4651 -3.9499 H 1 UNK 0.0660 13 H1 0.1631 -2.0826 -3.5165 H 1 UNK 0.0660 14 H2 -1.5611 -2.0573 -3.2343 H 1 UNK 0.0660 15 H3 -0.3343 1.5588 -1.4623 H 1 UNK 0.0278 16 H4 0.7775 1.8250 -0.1408 H 1 UNK 0.0278 17 H5 -0.9456 1.8526 0.1480 H 1 UNK 0.0278 18 H6 0.2342 -2.2772 2.3783 H 1 UNK 0.0626 19 H7 -0.0825 -3.8388 0.5543 H 1 UNK 0.0654 20 H8 -0.4704 -0.6373 -2.1300 H 1 UNK 0.0657 21 H9 1.1981 0.8210 2.4308 H 1 UNK 0.1081 @BOND 1 2 1 1 2 1 8 1 3 9 8 ar 4 9 4 ar 5 8 7 ar 6 3 4 1 7 4 5 ar 8 7 6 ar 9 5 6 ar 10 5 10 1 11 10 11 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 7 19 1 20 9 20 1 21 10 21 1 @MOLECULE FDBF07336 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0790 -4.1630 0.6120 O.3 1 UNK -0.4951 2 C 1.1640 -4.8400 0.4180 C.3 1 UNK 0.0788 3 C1 -0.1620 1.3950 -0.4190 C.3 1 UNK -0.0390 4 C2 -0.1390 -0.0860 -0.1400 C.ar 1 UNK -0.0400 5 C3 0.0720 -0.5490 1.1630 C.ar 1 UNK 0.0205 6 C4 0.0870 -1.9290 1.4180 C.ar 1 UNK -0.0095 7 C5 -0.0970 -2.8230 0.3730 C.ar 1 UNK 0.1208 8 C6 -0.3010 -2.3500 -0.9190 C.ar 1 UNK -0.0197 9 C7 -0.3200 -0.9820 -1.1690 C.ar 1 UNK -0.0547 10 C8 0.2670 0.4080 2.2650 C.2 1 UNK 0.1506 11 O1 -0.6690 0.7120 2.9800 O.2 1 UNK -0.2957 12 H 1.0419 -5.8800 0.6382 H 1 UNK 0.0660 13 H1 1.9032 -4.4220 1.0690 H 1 UNK 0.0660 14 H2 1.4779 -4.7251 -0.5985 H 1 UNK 0.0660 15 H3 -0.3343 1.5588 -1.4623 H 1 UNK 0.0278 16 H4 0.7775 1.8250 -0.1408 H 1 UNK 0.0278 17 H5 -0.9456 1.8526 0.1480 H 1 UNK 0.0278 18 H6 0.2342 -2.2772 2.3783 H 1 UNK 0.0661 19 H7 -0.4387 -3.0165 -1.6948 H 1 UNK 0.0654 20 H8 -0.4704 -0.6373 -2.1300 H 1 UNK 0.0622 21 H9 1.1981 0.8210 2.4308 H 1 UNK 0.1081 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 3 4 1 5 4 5 ar 6 7 1 1 7 7 6 ar 8 2 1 1 9 5 6 ar 10 5 10 1 11 10 11 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 8 19 1 20 9 20 1 21 10 21 1 @MOLECULE FDBF07337 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2860 -2.3880 2.6800 O.3 1 UNK -0.4944 2 C -0.8680 -2.5190 3.5120 C.3 1 UNK 0.0788 3 C1 -0.1620 1.3950 -0.4190 C.3 1 UNK -0.0389 4 C2 -0.1390 -0.0860 -0.1400 C.ar 1 UNK -0.0367 5 C3 0.0720 -0.5490 1.1630 C.ar 1 UNK 0.0587 6 C4 0.0870 -1.9290 1.4180 C.ar 1 UNK 0.1305 7 C5 -0.0970 -2.8230 0.3730 C.ar 1 UNK -0.0192 8 C6 -0.3010 -2.3500 -0.9190 C.ar 1 UNK -0.0580 9 C7 -0.3200 -0.9820 -1.1690 C.ar 1 UNK -0.0580 10 C8 0.2670 0.4080 2.2650 C.2 1 UNK 0.1540 11 O1 -0.6690 0.7120 2.9800 O.2 1 UNK -0.2956 12 H -0.5750 -2.8874 4.4729 H 1 UNK 0.0660 13 H1 -1.5561 -3.2038 3.0622 H 1 UNK 0.0660 14 H2 -1.3372 -1.5639 3.6241 H 1 UNK 0.0660 15 H3 -0.3343 1.5588 -1.4623 H 1 UNK 0.0278 16 H4 0.7775 1.8250 -0.1408 H 1 UNK 0.0278 17 H5 -0.9456 1.8526 0.1480 H 1 UNK 0.0278 18 H6 -0.0825 -3.8388 0.5543 H 1 UNK 0.0654 19 H7 -0.4387 -3.0165 -1.6948 H 1 UNK 0.0619 20 H8 -0.4704 -0.6373 -2.1300 H 1 UNK 0.0620 21 H9 1.1981 0.8210 2.4308 H 1 UNK 0.1083 @BOND 1 9 8 ar 2 9 4 ar 3 8 7 ar 4 3 4 1 5 4 5 ar 6 7 6 ar 7 5 6 ar 8 5 10 1 9 6 1 1 10 10 11 2 11 1 2 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 @MOLECULE FDBF07338 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2860 -2.3880 2.6800 O.3 1 UNK -0.4913 2 C -0.8680 -2.5190 3.5120 C.3 1 UNK 0.0790 3 O1 -0.0790 -4.1630 0.6120 O.3 1 UNK -0.4885 4 C1 1.1640 -4.8400 0.4180 C.3 1 UNK 0.0791 5 O2 -0.4810 -3.2260 -1.9400 O.3 1 UNK -0.4913 6 C2 -0.6860 -2.6730 -3.2420 C.3 1 UNK 0.0790 7 C3 -0.1620 1.3950 -0.4190 C.3 1 UNK -0.0395 8 C4 -0.1390 -0.0860 -0.1400 C.ar 1 UNK -0.0433 9 C5 0.0720 -0.5490 1.1630 C.ar 1 UNK -0.0131 10 C6 0.0870 -1.9290 1.4180 C.ar 1 UNK 0.1654 11 C7 -0.0970 -2.8230 0.3730 C.ar 1 UNK 0.2035 12 C8 -0.3010 -2.3500 -0.9190 C.ar 1 UNK 0.1654 13 C9 -0.3200 -0.9820 -1.1690 C.ar 1 UNK -0.0131 14 H -0.5750 -2.8874 4.4729 H 1 UNK 0.0660 15 H1 -1.5561 -3.2038 3.0622 H 1 UNK 0.0660 16 H2 -1.3372 -1.5639 3.6241 H 1 UNK 0.0660 17 H3 1.0419 -5.8800 0.6382 H 1 UNK 0.0660 18 H4 1.9032 -4.4220 1.0690 H 1 UNK 0.0660 19 H5 1.4779 -4.7251 -0.5985 H 1 UNK 0.0660 20 H6 -0.8135 -3.4651 -3.9499 H 1 UNK 0.0660 21 H7 0.1631 -2.0826 -3.5165 H 1 UNK 0.0660 22 H8 -1.5611 -2.0573 -3.2343 H 1 UNK 0.0660 23 H9 -0.3343 1.5588 -1.4623 H 1 UNK 0.0278 24 H10 0.7775 1.8250 -0.1408 H 1 UNK 0.0278 25 H11 -0.9456 1.8526 0.1480 H 1 UNK 0.0278 26 H12 0.2161 0.1217 1.9340 H 1 UNK 0.0658 27 H13 -0.4704 -0.6373 -2.1300 H 1 UNK 0.0658 @BOND 1 6 5 1 2 5 12 1 3 13 12 ar 4 13 8 ar 5 12 11 ar 6 7 8 1 7 8 9 ar 8 11 3 1 9 11 10 ar 10 4 3 1 11 9 10 ar 12 10 1 1 13 1 2 1 14 2 14 1 15 2 15 1 16 2 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 7 23 1 24 7 24 1 25 7 25 1 26 9 26 1 27 13 27 1 @MOLECULE FDBF07339 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2860 -2.3880 2.6800 O.3 1 UNK -0.4907 2 C -0.8680 -2.5190 3.5120 C.3 1 UNK 0.0790 3 O1 -0.0790 -4.1630 0.6120 O.3 1 UNK -0.4914 4 C1 1.1640 -4.8400 0.4180 C.3 1 UNK 0.0790 5 C2 -0.1620 1.3950 -0.4190 C.3 1 UNK -0.0389 6 C3 -0.1390 -0.0860 -0.1400 C.ar 1 UNK -0.0365 7 C4 0.0720 -0.5490 1.1630 C.ar 1 UNK 0.0623 8 C5 0.0870 -1.9290 1.4180 C.ar 1 UNK 0.1719 9 C6 -0.0970 -2.8230 0.3730 C.ar 1 UNK 0.1622 10 C7 -0.3010 -2.3500 -0.9190 C.ar 1 UNK -0.0160 11 C8 -0.3200 -0.9820 -1.1690 C.ar 1 UNK -0.0545 12 C9 0.2670 0.4080 2.2650 C.2 1 UNK 0.1541 13 O2 -0.6690 0.7120 2.9800 O.2 1 UNK -0.2956 14 H -0.5750 -2.8874 4.4729 H 1 UNK 0.0660 15 H1 -1.5561 -3.2038 3.0622 H 1 UNK 0.0660 16 H2 -1.3372 -1.5639 3.6241 H 1 UNK 0.0660 17 H3 1.0419 -5.8800 0.6382 H 1 UNK 0.0660 18 H4 1.9032 -4.4220 1.0690 H 1 UNK 0.0660 19 H5 1.4779 -4.7251 -0.5985 H 1 UNK 0.0660 20 H6 -0.3343 1.5588 -1.4623 H 1 UNK 0.0278 21 H7 0.7775 1.8250 -0.1408 H 1 UNK 0.0278 22 H8 -0.9456 1.8526 0.1480 H 1 UNK 0.0278 23 H9 -0.4387 -3.0165 -1.6948 H 1 UNK 0.0655 24 H10 -0.4704 -0.6373 -2.1300 H 1 UNK 0.0622 25 H11 1.1981 0.8210 2.4308 H 1 UNK 0.1083 @BOND 1 11 10 ar 2 11 6 ar 3 10 9 ar 4 5 6 1 5 6 7 ar 6 9 3 1 7 9 8 ar 8 4 3 1 9 7 8 ar 10 7 12 1 11 8 1 1 12 12 13 2 13 1 2 1 14 2 14 1 15 2 15 1 16 2 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 24 11 24 1 25 12 25 1 @MOLECULE FDBF07340 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.0790 -4.1630 0.6120 O.3 1 UNK -0.4914 2 C 1.1640 -4.8400 0.4180 C.3 1 UNK 0.0790 3 O1 -0.4810 -3.2260 -1.9400 O.3 1 UNK -0.4914 4 C1 -0.6860 -2.6730 -3.2420 C.3 1 UNK 0.0790 5 C2 -0.1620 1.3950 -0.4190 C.3 1 UNK -0.0389 6 C3 -0.1390 -0.0860 -0.1400 C.ar 1 UNK -0.0366 7 C4 0.0720 -0.5490 1.1630 C.ar 1 UNK 0.0208 8 C5 0.0870 -1.9290 1.4180 C.ar 1 UNK -0.0058 9 C6 -0.0970 -2.8230 0.3730 C.ar 1 UNK 0.1622 10 C7 -0.3010 -2.3500 -0.9190 C.ar 1 UNK 0.1618 11 C8 -0.3200 -0.9820 -1.1690 C.ar 1 UNK -0.0127 12 C9 0.2670 0.4080 2.2650 C.2 1 UNK 0.1506 13 O2 -0.6690 0.7120 2.9800 O.2 1 UNK -0.2957 14 H 1.0419 -5.8800 0.6382 H 1 UNK 0.0660 15 H1 1.9032 -4.4220 1.0690 H 1 UNK 0.0660 16 H2 1.4779 -4.7251 -0.5985 H 1 UNK 0.0660 17 H3 -0.8135 -3.4651 -3.9499 H 1 UNK 0.0660 18 H4 0.1631 -2.0826 -3.5165 H 1 UNK 0.0660 19 H5 -1.5611 -2.0573 -3.2343 H 1 UNK 0.0660 20 H6 -0.3343 1.5588 -1.4623 H 1 UNK 0.0278 21 H7 0.7775 1.8250 -0.1408 H 1 UNK 0.0278 22 H8 -0.9456 1.8526 0.1480 H 1 UNK 0.0278 23 H9 0.2342 -2.2772 2.3783 H 1 UNK 0.0662 24 H10 -0.4704 -0.6373 -2.1300 H 1 UNK 0.0658 25 H11 1.1981 0.8210 2.4308 H 1 UNK 0.1081 @BOND 1 4 3 1 2 3 10 1 3 11 10 ar 4 11 6 ar 5 10 9 ar 6 5 6 1 7 6 7 ar 8 9 1 1 9 9 8 ar 10 2 1 1 11 7 8 ar 12 7 12 1 13 12 13 2 14 2 14 1 15 2 15 1 16 2 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 8 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBF07341 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2860 -2.3880 2.6800 O.3 1 UNK -0.4943 2 C -0.8680 -2.5190 3.5120 C.3 1 UNK 0.0788 3 O1 -0.4810 -3.2260 -1.9400 O.3 1 UNK -0.4950 4 C1 -0.6860 -2.6730 -3.2420 C.3 1 UNK 0.0788 5 C2 -0.1620 1.3950 -0.4190 C.3 1 UNK -0.0388 6 C3 -0.1390 -0.0860 -0.1400 C.ar 1 UNK -0.0333 7 C4 0.0720 -0.5490 1.1630 C.ar 1 UNK 0.0589 8 C5 0.0870 -1.9290 1.4180 C.ar 1 UNK 0.1340 9 C6 -0.0970 -2.8230 0.3730 C.ar 1 UNK 0.0225 10 C7 -0.3010 -2.3500 -0.9190 C.ar 1 UNK 0.1239 11 C8 -0.3200 -0.9820 -1.1690 C.ar 1 UNK -0.0162 12 C9 0.2670 0.4080 2.2650 C.2 1 UNK 0.1540 13 O2 -0.6690 0.7120 2.9800 O.2 1 UNK -0.2956 14 H -0.5750 -2.8874 4.4729 H 1 UNK 0.0660 15 H1 -1.5561 -3.2038 3.0622 H 1 UNK 0.0660 16 H2 -1.3372 -1.5639 3.6241 H 1 UNK 0.0660 17 H3 -0.8135 -3.4651 -3.9499 H 1 UNK 0.0660 18 H4 0.1631 -2.0826 -3.5165 H 1 UNK 0.0660 19 H5 -1.5611 -2.0573 -3.2343 H 1 UNK 0.0660 20 H6 -0.3343 1.5588 -1.4623 H 1 UNK 0.0278 21 H7 0.7775 1.8250 -0.1408 H 1 UNK 0.0278 22 H8 -0.9456 1.8526 0.1480 H 1 UNK 0.0278 23 H9 -0.0825 -3.8388 0.5543 H 1 UNK 0.0691 24 H10 -0.4704 -0.6373 -2.1300 H 1 UNK 0.0657 25 H11 1.1981 0.8210 2.4308 H 1 UNK 0.1083 @BOND 1 4 3 1 2 3 10 1 3 11 10 ar 4 11 6 ar 5 10 9 ar 6 5 6 1 7 6 7 ar 8 9 8 ar 9 7 8 ar 10 7 12 1 11 8 1 1 12 12 13 2 13 1 2 1 14 2 14 1 15 2 15 1 16 2 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 9 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBF07342 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.7640 -0.7220 0.9170 C.2 1 UNK 0.0751 2 N -1.0640 -1.9800 0.7540 N.2 1 UNK -0.2924 3 C1 0.3210 1.3560 0.1160 C.3 1 UNK 0.0365 4 N1 0.0470 -0.0860 0.0080 N.pl3 1 UNK -0.3172 5 C2 0.6660 -0.8260 -1.1030 C.3 1 UNK 0.0365 6 C3 2.1660 -0.5090 -1.1190 C.3 1 UNK 0.0634 7 O 2.3470 0.9090 -1.1220 O.3 1 UNK -0.3767 8 C4 1.8370 1.5670 0.0410 C.3 1 UNK 0.0634 9 H -1.1354 -0.2038 1.7285 H 1 UNK 0.0992 10 H1 -0.7096 -2.4743 -0.0202 H 1 UNK 0.1875 11 H2 -0.0496 1.7254 1.0493 H 1 UNK 0.0486 12 H3 -0.1634 1.8829 -0.6793 H 1 UNK 0.0486 13 H4 0.5201 -1.8767 -0.9631 H 1 UNK 0.0486 14 H5 0.2192 -0.5372 -2.0314 H 1 UNK 0.0486 15 H6 2.6294 -0.9270 -0.2498 H 1 UNK 0.0575 16 H7 2.6130 -0.9302 -1.9952 H 1 UNK 0.0575 17 H8 2.0500 2.6139 -0.0179 H 1 UNK 0.0575 18 H9 2.3000 1.1605 0.9158 H 1 UNK 0.0575 @BOND 1 7 6 1 2 7 8 1 3 6 5 1 4 5 4 1 5 4 3 1 6 4 1 1 7 8 3 1 8 2 1 2 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 8 17 1 18 8 18 1 @MOLECULE FDBF07343 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5230 -4.0540 2.4640 C.ar 1 UNK -0.0335 2 C1 2.1410 -4.7430 3.4920 C.ar 1 UNK -0.0562 3 C2 2.1550 -6.1250 3.4880 C.ar 1 UNK -0.0431 4 C3 1.5610 -6.8190 2.4490 C.ar 1 UNK 0.0410 5 C4 0.9470 -6.1300 1.4180 C.ar 1 UNK -0.0431 6 C5 0.9290 -4.7480 1.4270 C.ar 1 UNK -0.0562 7 Cl 1.5840 -8.5550 2.4400 Cl 1 UNK -0.0835 8 C6 1.5030 -2.5480 2.4730 C.3 1 UNK 0.0598 9 C7 2.8840 -2.0380 2.4620 C.1 1 UNK 0.0672 10 N 3.9500 -1.6450 2.4540 N.1 1 UNK -0.1962 11 H 2.5918 -4.2249 4.2623 H 1 UNK 0.0621 12 H1 2.6083 -6.6390 4.2596 H 1 UNK 0.0632 13 H2 0.5030 -6.6474 0.6433 H 1 UNK 0.0632 14 H3 0.4713 -4.2336 0.6582 H 1 UNK 0.0621 15 H4 0.9850 -2.1931 1.6066 H 1 UNK 0.0467 16 H5 1.0030 -2.2035 3.3540 H 1 UNK 0.0467 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 7 4 1 5 4 3 ar 6 10 9 3 7 9 8 1 8 1 8 1 9 1 2 ar 10 3 2 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 @MOLECULE FDBF07344 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5230 -4.0540 2.4640 C.ar 1 UNK -0.0307 2 C1 2.1410 -4.7430 3.4920 C.ar 1 UNK -0.0560 3 C2 2.1550 -6.1250 3.4880 C.ar 1 UNK -0.0431 4 C3 1.5610 -6.8190 2.4490 C.ar 1 UNK 0.0410 5 C4 0.9470 -6.1300 1.4180 C.ar 1 UNK -0.0431 6 C5 0.9290 -4.7480 1.4270 C.ar 1 UNK -0.0560 7 Cl 1.5840 -8.5550 2.4400 Cl 1 UNK -0.0835 8 C6 0.7630 -2.0410 1.2330 C.3 1 UNK -0.0454 9 C7 1.5030 -2.5480 2.4730 C.3 1 UNK 0.0682 10 C8 2.8840 -2.0380 2.4620 C.1 1 UNK 0.0703 11 N 3.9500 -1.6450 2.4540 N.1 1 UNK -0.1959 12 H 2.5918 -4.2249 4.2623 H 1 UNK 0.0621 13 H1 2.6083 -6.6390 4.2596 H 1 UNK 0.0632 14 H2 0.5030 -6.6474 0.6433 H 1 UNK 0.0632 15 H3 0.4713 -4.2336 0.6582 H 1 UNK 0.0621 16 H4 0.7485 -0.9711 1.2389 H 1 UNK 0.0245 17 H5 -0.2408 -2.4114 1.2404 H 1 UNK 0.0245 18 H6 1.2640 -2.3861 0.3527 H 1 UNK 0.0245 19 H7 1.0027 -2.2034 3.3538 H 1 UNK 0.0500 @BOND 1 8 9 1 2 5 6 ar 3 5 4 ar 4 6 1 ar 5 7 4 1 6 4 3 ar 7 11 10 3 8 10 9 1 9 1 9 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 8 16 1 17 8 17 1 18 8 18 1 19 9 19 1 @MOLECULE FDBF07345 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5230 -4.0540 2.4640 C.ar 1 UNK -0.0307 2 C1 2.1410 -4.7430 3.4920 C.ar 1 UNK -0.0560 3 C2 2.1550 -6.1250 3.4880 C.ar 1 UNK -0.0431 4 C3 1.5610 -6.8190 2.4490 C.ar 1 UNK 0.0410 5 C4 0.9470 -6.1300 1.4180 C.ar 1 UNK -0.0431 6 C5 0.9290 -4.7480 1.4270 C.ar 1 UNK -0.0560 7 Cl 1.5840 -8.5550 2.4400 Cl 1 UNK -0.0835 8 C6 0.7870 -2.0540 3.7320 C.3 1 UNK -0.0454 9 C7 1.5030 -2.5480 2.4730 C.3 1 UNK 0.0682 10 C8 2.8840 -2.0380 2.4620 C.1 1 UNK 0.0703 11 N 3.9500 -1.6450 2.4540 N.1 1 UNK -0.1959 12 H 2.5918 -4.2249 4.2623 H 1 UNK 0.0621 13 H1 2.6083 -6.6390 4.2596 H 1 UNK 0.0632 14 H2 0.5030 -6.6474 0.6433 H 1 UNK 0.0632 15 H3 0.4713 -4.2336 0.6582 H 1 UNK 0.0621 16 H4 0.7731 -0.9841 3.7378 H 1 UNK 0.0245 17 H5 1.3043 -2.4087 4.5989 H 1 UNK 0.0245 18 H6 -0.2170 -2.4238 3.7396 H 1 UNK 0.0245 19 H7 0.9852 -2.1938 1.6062 H 1 UNK 0.0500 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 7 4 1 5 4 3 ar 6 11 10 3 7 10 9 1 8 1 9 1 9 1 2 ar 10 9 8 1 11 3 2 ar 12 2 12 1 13 3 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 @MOLECULE FDBF07347 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8250 -1.8670 -1.3740 C.ar 1 UNK 0.0500 2 C1 2.7450 -1.9050 -2.7590 C.ar 1 UNK -0.0213 3 C2 3.7310 -2.5430 -3.4900 C.ar 1 UNK 0.0441 4 C3 4.7900 -3.1520 -2.8410 C.ar 1 UNK -0.0249 5 C4 4.8690 -3.1200 -1.4600 C.ar 1 UNK 0.0441 6 C5 3.8890 -2.4790 -0.7250 C.ar 1 UNK -0.0213 7 Cl 6.2000 -3.8850 -0.6500 Cl 1 UNK -0.0834 8 Cl1 3.6350 -2.5850 -5.2230 Cl 1 UNK -0.0834 9 C6 0.0020 1.5350 0.0300 C.3 1 UNK -0.0189 10 C7 0.0090 0.0050 0.0020 C.3 1 UNK 0.1781 11 O 0.7090 -0.5260 1.1670 O.3 1 UNK -0.4373 12 C8 1.7580 -1.2260 0.7060 C.2 1 UNK 0.4145 13 N 1.8300 -1.2170 -0.6310 N.am 1 UNK -0.1725 14 C9 0.8230 -0.5020 -1.1710 C.2 1 UNK 0.2694 15 O1 0.6120 -0.3070 -2.3490 O.2 1 UNK -0.2707 16 O2 2.5530 -1.8020 1.4210 O.2 1 UNK -0.2254 17 H 1.9508 -1.4578 -3.2430 H 1 UNK 0.0651 18 H1 5.5224 -3.6311 -3.3878 H 1 UNK 0.0647 19 H2 3.9483 -2.4554 0.3050 H 1 UNK 0.0651 20 H3 -0.5148 1.9051 -0.8307 H 1 UNK 0.0270 21 H4 1.0091 1.8964 0.0241 H 1 UNK 0.0270 22 H5 -0.4932 1.8732 0.9162 H 1 UNK 0.0270 23 H6 -1.0157 -0.3000 -0.0410 H 1 UNK 0.0830 @BOND 1 8 3 1 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 2 1 ar 6 15 14 2 7 5 6 ar 8 5 7 1 9 1 6 ar 10 1 13 1 11 14 13 am 12 14 10 1 13 13 12 am 14 10 9 1 15 10 11 1 16 12 11 1 17 12 16 2 18 2 17 1 19 4 18 1 20 6 19 1 21 9 20 1 22 9 21 1 23 9 22 1 24 10 23 1 @MOLECULE FDBF07348 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.8250 -1.8670 -1.3740 C.ar 1 UNK 0.0500 2 C1 2.7450 -1.9050 -2.7590 C.ar 1 UNK -0.0213 3 C2 3.7310 -2.5430 -3.4900 C.ar 1 UNK 0.0441 4 C3 4.7900 -3.1520 -2.8410 C.ar 1 UNK -0.0249 5 C4 4.8690 -3.1200 -1.4600 C.ar 1 UNK 0.0441 6 C5 3.8890 -2.4790 -0.7250 C.ar 1 UNK -0.0213 7 Cl 6.2000 -3.8850 -0.6500 Cl 1 UNK -0.0834 8 Cl1 3.6350 -2.5850 -5.2230 Cl 1 UNK -0.0834 9 C6 -1.4210 -0.5350 -0.0570 C.3 1 UNK -0.0163 10 C7 0.0020 1.5350 0.0300 C.3 1 UNK -0.0163 11 C8 0.0090 0.0050 0.0020 C.3 1 UNK 0.1855 12 O 0.7090 -0.5260 1.1670 O.3 1 UNK -0.4342 13 C9 1.7580 -1.2260 0.7060 C.2 1 UNK 0.4148 14 N 1.8300 -1.2170 -0.6310 N.am 1 UNK -0.1723 15 C10 0.8230 -0.5020 -1.1710 C.2 1 UNK 0.2722 16 O1 0.6120 -0.3070 -2.3490 O.2 1 UNK -0.2704 17 O2 2.5530 -1.8020 1.4210 O.2 1 UNK -0.2254 18 H 1.9508 -1.4578 -3.2430 H 1 UNK 0.0651 19 H1 5.5224 -3.6311 -3.3878 H 1 UNK 0.0647 20 H2 3.9483 -2.4554 0.3050 H 1 UNK 0.0651 21 H3 -1.9179 -0.1355 -0.9163 H 1 UNK 0.0273 22 H4 -1.9487 -0.2446 0.8274 H 1 UNK 0.0273 23 H5 -1.3966 -1.6027 -0.1234 H 1 UNK 0.0273 24 H6 -0.5148 1.9051 -0.8307 H 1 UNK 0.0273 25 H7 1.0091 1.8964 0.0241 H 1 UNK 0.0273 26 H8 -0.4932 1.8732 0.9162 H 1 UNK 0.0273 @BOND 1 8 3 1 2 3 4 ar 3 3 2 ar 4 4 5 ar 5 2 1 ar 6 16 15 2 7 5 6 ar 8 5 7 1 9 1 6 ar 10 1 14 1 11 15 14 am 12 15 11 1 13 14 13 am 14 9 11 1 15 11 10 1 16 11 12 1 17 13 12 1 18 13 17 2 19 2 18 1 20 4 19 1 21 6 20 1 22 9 21 1 23 9 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 10 26 1 @MOLECULE FDBF07349 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2490 -0.1010 2.4980 C.ar 1 UNK -0.0232 2 C1 -0.4150 -0.9040 3.6280 C.ar 1 UNK -0.0545 3 C2 -0.5840 -0.3220 4.8660 C.ar 1 UNK -0.0612 4 C3 -0.5980 1.0630 4.9880 C.ar 1 UNK -0.0617 5 C4 -0.4380 1.8650 3.8640 C.ar 1 UNK -0.0612 6 C5 -0.2640 1.2900 2.6240 C.ar 1 UNK -0.0545 7 C6 1.2860 -2.4590 2.2610 C.3 1 UNK -0.0175 8 C7 0.5920 -1.8700 1.0610 C.2 1 UNK 0.1011 9 C8 -0.0630 -0.7210 1.1700 C.2 1 UNK -0.0288 10 N 0.6400 -2.5730 -0.2410 N.pl3 1 UNK 0.0521 11 O 0.0790 -2.0970 -1.2120 O.2 1 UNK -0.1265 12 O1 1.2420 -3.6270 -0.3420 O.2 1 UNK -0.1265 13 H -0.4112 -1.9319 3.5365 H 1 UNK 0.0623 14 H1 -0.7002 -0.9146 5.7029 H 1 UNK 0.0618 15 H2 -0.7275 1.4967 5.9155 H 1 UNK 0.0618 16 H3 -0.4496 2.8926 3.9584 H 1 UNK 0.0618 17 H4 -0.1450 1.8859 1.7899 H 1 UNK 0.0623 18 H5 1.7567 -3.3793 1.9847 H 1 UNK 0.0294 19 H6 0.5686 -2.6431 3.0332 H 1 UNK 0.0294 20 H7 2.0257 -1.7730 2.6176 H 1 UNK 0.0294 21 H8 -0.4422 -0.2609 0.3277 H 1 UNK 0.0643 @BOND 1 11 10 2 2 12 10 2 3 10 8 1 4 8 9 2 5 8 7 1 6 9 1 1 7 1 6 ar 8 1 2 ar 9 6 5 ar 10 2 3 ar 11 5 4 ar 12 3 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 7 20 1 21 9 21 1 @MOLECULE FDBF07350 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 S -0.8200 1.8030 6.5720 S.3 1 UNK -0.0104 2 C -0.9670 0.3180 7.5950 C.1 1 UNK 0.1380 3 N -1.0600 -0.6150 8.2380 N.1 1 UNK -0.1834 4 C1 -0.2490 -0.1010 2.4980 C.ar 1 UNK -0.0617 5 C2 -0.4150 -0.9040 3.6280 C.ar 1 UNK -0.0607 6 C3 -0.5840 -0.3220 4.8660 C.ar 1 UNK -0.0473 7 C4 -0.5980 1.0630 4.9880 C.ar 1 UNK 0.0225 8 C5 -0.4380 1.8650 3.8640 C.ar 1 UNK -0.0473 9 C6 -0.2640 1.2900 2.6240 C.ar 1 UNK -0.0607 10 H -0.1154 -0.5345 1.5710 H 1 UNK 0.0618 11 H1 -0.4112 -1.9319 3.5365 H 1 UNK 0.0618 12 H2 -0.7002 -0.9146 5.7029 H 1 UNK 0.0629 13 H3 -0.4496 2.8926 3.9584 H 1 UNK 0.0629 14 H4 -0.1450 1.8859 1.7899 H 1 UNK 0.0618 @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 1 1 8 1 2 1 9 2 3 3 10 4 10 1 11 5 11 1 12 6 12 1 13 8 13 1 14 9 14 1 @MOLECULE FDBF07351 11 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2860 -2.4590 2.2610 C.3 1 UNK -0.0181 2 C1 0.5920 -1.8700 1.0610 C.2 1 UNK 0.0935 3 C2 -0.0630 -0.7210 1.1700 C.2 1 UNK -0.0728 4 N 0.6400 -2.5730 -0.2410 N.pl3 1 UNK 0.0515 5 O 0.0790 -2.0970 -1.2120 O.2 1 UNK -0.1265 6 O1 1.2420 -3.6270 -0.3420 O.2 1 UNK -0.1265 7 H 1.1442 -1.8175 3.1056 H 1 UNK 0.0294 8 H1 2.3321 -2.5541 2.0570 H 1 UNK 0.0294 9 H2 0.8748 -3.4238 2.4729 H 1 UNK 0.0294 10 H3 -0.0969 -0.2304 2.0773 H 1 UNK 0.0554 11 H4 -0.5385 -0.3181 0.3475 H 1 UNK 0.0554 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 2 5 4 6 2 6 1 7 1 7 1 8 1 8 1 9 1 9 3 10 1 10 3 11 1 @MOLECULE FDBF07352 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0280 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0972 3 C2 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0280 4 O -1.3600 -0.5070 0.0120 O.3 1 UNK -0.4641 5 C3 -1.5800 -1.6900 -0.5920 C.2 1 UNK 0.2945 6 O1 -0.6590 -2.2860 -1.1130 O.2 1 UNK -0.2546 7 H 0.9848 1.8965 0.0026 H 1 UNK 0.0265 8 H1 -0.5202 1.8712 0.8901 H 1 UNK 0.0265 9 H2 -0.5363 1.8801 -0.8571 H 1 UNK 0.0265 10 H3 0.5032 -0.3489 -0.8782 H 1 UNK 0.0728 11 H4 0.2409 -0.1662 2.1223 H 1 UNK 0.0265 12 H5 1.7457 -0.1404 1.2347 H 1 UNK 0.0265 13 H6 0.7568 -1.5809 1.2360 H 1 UNK 0.0265 14 H7 -2.5310 -2.0902 -0.6122 H 1 UNK 0.1512 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 2 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 5 14 1 @MOLECULE FDBF07353 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2420 -6.1820 0.0090 C.3 1 UNK 0.1454 2 N -5.6160 -6.6890 0.0200 N.am 1 UNK -0.1005 3 S -6.5350 -7.1420 -1.3310 S.3 1 UNK 0.1824 4 C1 -7.9420 -7.5910 -0.4500 C.2 1 UNK 0.0313 5 C2 -7.6590 -7.3700 0.8510 C.3 1 UNK 0.1034 6 C3 -6.3890 -6.8780 1.0990 C.2 1 UNK 0.3950 7 O -5.9970 -6.6320 2.2290 O.2 1 UNK -0.2182 8 H -3.8852 -6.1405 -0.9989 H 1 UNK 0.0995 9 H1 -3.6166 -6.8341 0.5822 H 1 UNK 0.0995 10 H2 -4.2204 -5.2010 0.4357 H 1 UNK 0.0995 11 H3 -8.8257 -7.9562 -0.8383 H 1 UNK 0.0710 12 H4 -7.7640 -8.2967 1.3754 H 1 UNK 0.0458 13 H5 -8.3415 -6.6149 1.1810 H 1 UNK 0.0458 @BOND 1 3 4 2 2 3 2 1 3 4 5 1 4 1 2 1 5 2 6 am 6 5 6 1 7 6 7 2 8 1 8 1 9 1 9 1 10 1 10 1 11 4 11 1 12 5 12 1 13 5 13 1 @MOLECULE FDBF07354 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2630 -4.6520 0.0180 C.3 1 UNK -0.0048 2 C1 -4.2420 -6.1820 0.0090 C.3 1 UNK 0.1527 3 N -5.6160 -6.6890 0.0200 N.am 1 UNK -0.0980 4 S -6.5350 -7.1420 -1.3310 S.3 1 UNK 0.1826 5 C2 -7.9420 -7.5910 -0.4500 C.2 1 UNK 0.0313 6 C3 -7.6590 -7.3700 0.8510 C.3 1 UNK 0.1034 7 C4 -6.3890 -6.8780 1.0990 C.2 1 UNK 0.3952 8 O -5.9970 -6.6320 2.2290 O.2 1 UNK -0.2182 9 H -3.2592 -4.2815 0.0100 H 1 UNK 0.0291 10 H1 -4.7634 -4.3073 0.8988 H 1 UNK 0.0291 11 H2 -4.7811 -4.2973 -0.8484 H 1 UNK 0.0291 12 H3 -3.7240 -6.5367 0.8754 H 1 UNK 0.1029 13 H4 -3.7416 -6.5267 -0.8717 H 1 UNK 0.1029 14 H5 -8.8257 -7.9562 -0.8383 H 1 UNK 0.0710 15 H6 -7.7640 -8.2967 1.3754 H 1 UNK 0.0458 16 H7 -8.3415 -6.6149 1.1810 H 1 UNK 0.0458 @BOND 1 4 5 2 2 4 3 1 3 5 6 1 4 2 1 1 5 2 3 1 6 3 7 am 7 6 7 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 5 14 1 15 6 15 1 16 6 16 1 @MOLECULE FDBF07355 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8270 -4.1230 0.0070 C.3 1 UNK -0.0595 2 C1 -4.2630 -4.6520 0.0180 C.3 1 UNK 0.0043 3 C2 -4.2420 -6.1820 0.0090 C.3 1 UNK 0.1553 4 N -5.6160 -6.6890 0.0200 N.am 1 UNK -0.0978 5 S -6.5350 -7.1420 -1.3310 S.3 1 UNK 0.1826 6 C3 -7.9420 -7.5910 -0.4500 C.2 1 UNK 0.0313 7 C4 -7.6590 -7.3700 0.8510 C.3 1 UNK 0.1034 8 C5 -6.3890 -6.8780 1.0990 C.2 1 UNK 0.3952 9 O -5.9970 -6.6320 2.2290 O.2 1 UNK -0.2182 10 H -2.8410 -3.0531 0.0133 H 1 UNK 0.0232 11 H1 -2.3265 -4.4680 -0.8736 H 1 UNK 0.0232 12 H2 -2.3095 -4.4780 0.8736 H 1 UNK 0.0232 13 H3 -4.7807 -4.2971 -0.8486 H 1 UNK 0.0324 14 H4 -4.7639 -4.3070 0.8983 H 1 UNK 0.0324 15 H5 -3.7240 -6.5367 0.8754 H 1 UNK 0.1032 16 H6 -3.7416 -6.5267 -0.8717 H 1 UNK 0.1032 17 H7 -8.8257 -7.9562 -0.8383 H 1 UNK 0.0710 18 H8 -7.7640 -8.2967 1.3754 H 1 UNK 0.0458 19 H9 -8.3415 -6.6149 1.1810 H 1 UNK 0.0458 @BOND 1 5 6 2 2 5 4 1 3 6 7 1 4 1 2 1 5 3 2 1 6 3 4 1 7 4 8 am 8 7 8 1 9 8 9 2 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 7 19 1 @MOLECULE FDBF07356 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.8480 -2.5930 0.0150 C.3 1 UNK -0.0651 2 C1 -2.8270 -4.1230 0.0070 C.3 1 UNK -0.0502 3 C2 -4.2630 -4.6520 0.0180 C.3 1 UNK 0.0069 4 C3 -4.2420 -6.1820 0.0090 C.3 1 UNK 0.1555 5 N -5.6160 -6.6890 0.0200 N.am 1 UNK -0.0978 6 S -6.5350 -7.1420 -1.3310 S.3 1 UNK 0.1826 7 C4 -7.9420 -7.5910 -0.4500 C.2 1 UNK 0.0313 8 C5 -7.6590 -7.3700 0.8510 C.3 1 UNK 0.1034 9 C6 -6.3890 -6.8780 1.0990 C.2 1 UNK 0.3952 10 O -5.9970 -6.6320 2.2290 O.2 1 UNK -0.2182 11 H -1.8442 -2.2225 0.0073 H 1 UNK 0.0230 12 H1 -3.3489 -2.2478 0.8952 H 1 UNK 0.0230 13 H2 -3.3656 -2.2389 -0.8520 H 1 UNK 0.0230 14 H3 -2.3096 -4.4773 0.8740 H 1 UNK 0.0265 15 H4 -2.3259 -4.4686 -0.8730 H 1 UNK 0.0265 16 H5 -4.7807 -4.2971 -0.8486 H 1 UNK 0.0326 17 H6 -4.7639 -4.3070 0.8983 H 1 UNK 0.0326 18 H7 -3.7240 -6.5367 0.8754 H 1 UNK 0.1032 19 H8 -3.7416 -6.5267 -0.8717 H 1 UNK 0.1032 20 H9 -8.8257 -7.9562 -0.8383 H 1 UNK 0.0710 21 H10 -7.7640 -8.2967 1.3754 H 1 UNK 0.0458 22 H11 -8.3415 -6.6149 1.1810 H 1 UNK 0.0458 @BOND 1 6 7 2 2 6 5 1 3 7 8 1 4 2 1 1 5 2 3 1 6 4 3 1 7 4 5 1 8 5 9 am 9 8 9 1 10 9 10 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 4 18 1 19 4 19 1 20 7 20 1 21 8 21 1 22 8 22 1 @MOLECULE FDBF07357 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N -5.6160 -6.6890 0.0200 N.am 1 UNK -0.1112 2 S -6.5350 -7.1420 -1.3310 S.3 1 UNK 0.1809 3 C -7.9420 -7.5910 -0.4500 C.2 1 UNK 0.0313 4 C1 -7.6590 -7.3700 0.8510 C.3 1 UNK 0.1034 5 C2 -6.3890 -6.8780 1.0990 C.2 1 UNK 0.3936 6 O -5.9970 -6.6320 2.2290 O.2 1 UNK -0.2182 7 H -4.6912 -6.3515 0.0134 H 1 UNK 0.4577 8 H1 -8.8257 -7.9562 -0.8383 H 1 UNK 0.0710 9 H2 -7.7640 -8.2967 1.3754 H 1 UNK 0.0458 10 H3 -8.3415 -6.6149 1.1810 H 1 UNK 0.0458 @BOND 1 1 2 1 2 1 5 am 3 2 3 2 4 3 4 1 5 4 5 1 6 5 6 2 7 1 7 1 8 3 8 1 9 4 9 1 10 4 10 1 @MOLECULE FDBF07358 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0200 -0.0150 2.4170 N.am 1 UNK -0.3049 2 C -1.1480 0.3070 3.0070 C.2 1 UNK 0.2006 3 O -1.1510 0.9060 4.0620 O.2 1 UNK -0.2795 4 C1 1.2880 0.3590 3.0500 C.3 1 UNK 0.1233 5 C2 1.3830 -0.2460 4.4340 C.2 1 UNK 0.3277 6 O1 1.5320 0.7250 5.3460 O.3 1 UNK -0.4633 7 C3 1.0670 1.9950 4.7980 C.3 1 UNK 0.0947 8 C4 1.3440 1.8850 3.2820 C.3 1 UNK 0.0103 9 O2 1.3330 -1.4280 4.6800 O.2 1 UNK -0.2487 10 H 0.0216 -0.5013 1.5610 H 1 UNK 0.1492 11 H1 -2.0407 0.0438 2.5610 H 1 UNK 0.1251 12 H2 2.0702 0.0189 2.4039 H 1 UNK 0.0615 13 H3 0.0214 2.1269 4.9831 H 1 UNK 0.0698 14 H4 1.5590 2.8350 5.2422 H 1 UNK 0.0698 15 H5 0.5931 2.3918 2.7126 H 1 UNK 0.0321 16 H6 2.2685 2.3316 2.9808 H 1 UNK 0.0321 @BOND 1 1 2 am 2 1 4 1 3 2 3 2 4 4 8 1 5 4 5 1 6 8 7 1 7 5 9 2 8 5 6 1 9 7 6 1 10 1 10 1 11 2 11 1 12 4 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF07359 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0200 -0.0150 2.4170 N.am 1 UNK -0.3284 2 C -1.1480 0.3070 3.0070 C.2 1 UNK 0.2252 3 O -1.1510 0.9060 4.0620 O.2 1 UNK -0.2747 4 C1 -2.4520 -0.0770 2.3560 C.3 1 UNK 0.0986 5 Cl -3.8240 0.4880 3.3790 Cl 1 UNK -0.1156 6 H 0.0215 -0.5011 1.5609 H 1 UNK 0.1450 7 H1 0.8718 0.2359 2.8421 H 1 UNK 0.1450 8 H2 -2.4991 -1.1409 2.2522 H 1 UNK 0.0525 9 H3 -2.5161 0.3789 1.3901 H 1 UNK 0.0525 @BOND 1 4 2 1 2 4 5 1 3 1 2 am 4 2 3 2 5 1 6 1 6 1 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF07360 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0200 -0.0150 2.4170 N.am 1 UNK -0.2595 2 C -1.1480 0.3070 3.0070 C.2 1 UNK 0.2075 3 O -1.1510 0.9060 4.0620 O.2 1 UNK -0.2789 4 C1 -0.0180 1.5030 0.0100 C.3 1 UNK -0.0379 5 C2 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0288 6 C3 0.0230 -0.7060 1.2000 C.ar 1 UNK 0.0427 7 C4 0.0360 -2.0940 1.1880 C.ar 1 UNK -0.0288 8 C5 0.0390 -2.7730 -0.0140 C.ar 1 UNK -0.0571 9 C6 0.0240 -2.0710 -1.2060 C.ar 1 UNK -0.0611 10 C7 0.0060 -0.6890 -1.1970 C.ar 1 UNK -0.0571 11 C8 0.0530 -2.8600 2.4870 C.3 1 UNK -0.0379 12 C9 1.2880 0.3590 3.0500 C.3 1 UNK 0.1305 13 C10 1.3830 -0.2460 4.4340 C.2 1 UNK 0.3283 14 O1 1.5320 0.7250 5.3460 O.3 1 UNK -0.4633 15 C11 1.0670 1.9950 4.7980 C.3 1 UNK 0.0947 16 C12 1.3440 1.8850 3.2820 C.3 1 UNK 0.0109 17 O2 1.3330 -1.4280 4.6800 O.2 1 UNK -0.2487 18 H -2.0407 0.0438 2.5610 H 1 UNK 0.1257 19 H1 -0.0326 1.8649 -0.9969 H 1 UNK 0.0278 20 H2 0.8557 1.8687 0.5078 H 1 UNK 0.0278 21 H3 -0.8913 1.8454 0.5248 H 1 UNK 0.0278 22 H4 0.0524 -3.8049 -0.0234 H 1 UNK 0.0621 23 H5 0.0263 -2.5802 -2.1036 H 1 UNK 0.0618 24 H6 -0.0045 -0.1682 -2.0879 H 1 UNK 0.0621 25 H7 0.0614 -3.9101 2.2817 H 1 UNK 0.0278 26 H8 -0.8187 -2.6149 3.0570 H 1 UNK 0.0278 27 H9 0.9284 -2.5984 3.0439 H 1 UNK 0.0278 28 H10 2.0702 0.0189 2.4039 H 1 UNK 0.0621 29 H11 0.0214 2.1269 4.9831 H 1 UNK 0.0698 30 H12 1.5590 2.8350 5.2422 H 1 UNK 0.0698 31 H13 0.5931 2.3918 2.7126 H 1 UNK 0.0321 32 H14 2.2685 2.3316 2.9808 H 1 UNK 0.0321 @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 11 1 9 6 1 1 10 1 2 am 11 1 12 1 12 2 3 2 13 12 16 1 14 12 13 1 15 16 15 1 16 13 17 2 17 13 14 1 18 15 14 1 19 2 18 1 20 4 19 1 21 4 20 1 22 4 21 1 23 8 22 1 24 9 23 1 25 10 24 1 26 11 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 @MOLECULE FDBF07361 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0200 -0.0150 2.4170 N.am 1 UNK -0.2841 2 C -1.1480 0.3070 3.0070 C.2 1 UNK 0.2319 3 O -1.1510 0.9060 4.0620 O.2 1 UNK -0.2742 4 C1 -0.0180 1.5030 0.0100 C.3 1 UNK -0.0379 5 C2 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0290 6 C3 0.0230 -0.7060 1.2000 C.ar 1 UNK 0.0393 7 C4 0.0360 -2.0940 1.1880 C.ar 1 UNK -0.0290 8 C5 0.0390 -2.7730 -0.0140 C.ar 1 UNK -0.0571 9 C6 0.0240 -2.0710 -1.2060 C.ar 1 UNK -0.0611 10 C7 0.0060 -0.6890 -1.1970 C.ar 1 UNK -0.0571 11 C8 0.0530 -2.8600 2.4870 C.3 1 UNK -0.0379 12 C9 -2.4520 -0.0770 2.3560 C.3 1 UNK 0.0992 13 Cl -3.8240 0.4880 3.3790 Cl 1 UNK -0.1156 14 H 0.8717 0.2360 2.8423 H 1 UNK 0.1549 15 H1 -0.0326 1.8649 -0.9969 H 1 UNK 0.0278 16 H2 0.8557 1.8687 0.5078 H 1 UNK 0.0278 17 H3 -0.8913 1.8454 0.5248 H 1 UNK 0.0278 18 H4 0.0524 -3.8049 -0.0234 H 1 UNK 0.0621 19 H5 0.0263 -2.5802 -2.1036 H 1 UNK 0.0618 20 H6 -0.0045 -0.1682 -2.0879 H 1 UNK 0.0621 21 H7 0.0614 -3.9101 2.2817 H 1 UNK 0.0278 22 H8 -0.8187 -2.6149 3.0570 H 1 UNK 0.0278 23 H9 0.9284 -2.5984 3.0439 H 1 UNK 0.0278 24 H10 -2.4991 -1.1409 2.2522 H 1 UNK 0.0525 25 H11 -2.5161 0.3789 1.3901 H 1 UNK 0.0525 @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 11 1 9 6 1 1 10 12 2 1 11 12 13 1 12 1 2 am 13 2 3 2 14 1 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 11 22 1 23 11 23 1 24 12 24 1 25 12 25 1 @MOLECULE FDBF07362 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.0200 -0.0150 2.4170 N.am 1 UNK -0.3013 2 C -1.1480 0.3070 3.0070 C.2 1 UNK 0.2283 3 O -1.1510 0.9060 4.0620 O.2 1 UNK -0.2745 4 C1 -2.4520 -0.0770 2.3560 C.3 1 UNK 0.0989 5 Cl -3.8240 0.4880 3.3790 Cl 1 UNK -0.1156 6 C2 1.2880 0.3590 3.0500 C.3 1 UNK 0.1235 7 C3 1.3830 -0.2460 4.4340 C.2 1 UNK 0.3278 8 O1 1.5320 0.7250 5.3460 O.3 1 UNK -0.4633 9 C4 1.0670 1.9950 4.7980 C.3 1 UNK 0.0947 10 C5 1.3440 1.8850 3.2820 C.3 1 UNK 0.0103 11 O2 1.3330 -1.4280 4.6800 O.2 1 UNK -0.2487 12 H 0.0216 -0.5013 1.5610 H 1 UNK 0.1495 13 H1 -2.4991 -1.1409 2.2522 H 1 UNK 0.0525 14 H2 -2.5161 0.3789 1.3901 H 1 UNK 0.0525 15 H3 2.0702 0.0189 2.4039 H 1 UNK 0.0615 16 H4 0.0214 2.1269 4.9831 H 1 UNK 0.0698 17 H5 1.5590 2.8350 5.2422 H 1 UNK 0.0698 18 H6 0.5931 2.3918 2.7126 H 1 UNK 0.0321 19 H7 2.2685 2.3316 2.9808 H 1 UNK 0.0321 @BOND 1 4 2 1 2 4 5 1 3 1 2 am 4 1 6 1 5 2 3 2 6 6 10 1 7 6 7 1 8 10 9 1 9 7 11 2 10 7 8 1 11 9 8 1 12 1 12 1 13 4 13 1 14 4 14 1 15 6 15 1 16 9 16 1 17 9 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF07363 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2880 0.3590 3.0500 C.3 1 UNK 0.0480 2 C1 1.3830 -0.2460 4.4340 C.2 1 UNK 0.3072 3 O 1.5320 0.7250 5.3460 O.3 1 UNK -0.4646 4 C2 1.0670 1.9950 4.7980 C.3 1 UNK 0.0930 5 C3 1.3440 1.8850 3.2820 C.3 1 UNK -0.0085 6 O1 1.3330 -1.4280 4.6800 O.2 1 UNK -0.2509 7 H 0.3672 0.0827 2.5802 H 1 UNK 0.0379 8 H1 2.0720 0.0193 2.4059 H 1 UNK 0.0379 9 H2 1.6105 2.8125 5.2237 H 1 UNK 0.0697 10 H3 0.0344 2.1772 5.0114 H 1 UNK 0.0697 11 H4 0.5931 2.3918 2.7126 H 1 UNK 0.0303 12 H5 2.2685 2.3316 2.9808 H 1 UNK 0.0303 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 2 6 2 5 3 4 1 6 4 5 1 7 1 7 1 8 1 8 1 9 4 9 1 10 4 10 1 11 5 11 1 12 5 12 1 @MOLECULE FDBF07364 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0710 1.4530 -0.4280 C.3 1 UNK -0.0441 2 C1 -0.0090 -0.0140 -0.0920 C.2 1 UNK -0.0799 3 C2 1.1400 -0.6430 -0.1110 C.2 1 UNK -0.0884 4 C3 -1.2690 -0.7590 0.2670 C.3 1 UNK -0.0441 5 C4 2.4150 0.1250 -0.3460 C.3 1 UNK -0.0466 6 H 0.9122 1.8088 -0.6551 H 1 UNK 0.0274 7 H1 -0.4618 1.9942 0.4082 H 1 UNK 0.0274 8 H2 -0.7075 1.5981 -1.2758 H 1 UNK 0.0274 9 H3 1.1719 -1.6641 0.0349 H 1 UNK 0.0569 10 H4 -2.1023 -0.0888 0.2303 H 1 UNK 0.0274 11 H5 -1.1771 -1.1601 1.2547 H 1 UNK 0.0274 12 H6 -1.4222 -1.5570 -0.4292 H 1 UNK 0.0274 13 H7 2.1877 1.1625 -0.4755 H 1 UNK 0.0272 14 H8 2.8983 -0.2467 -1.2253 H 1 UNK 0.0272 15 H9 3.0643 0.0045 0.4959 H 1 UNK 0.0272 @BOND 1 1 2 1 2 5 3 1 3 3 2 2 4 2 4 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 FDBF07365 21 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3760 -0.1400 0.7840 C.ar 1 UNK 0.0456 2 C1 4.2710 -1.1960 0.7030 C.ar 1 UNK 0.2767 3 C2 5.1670 -1.4260 1.7650 C.ar 1 UNK 0.0712 4 C3 5.1410 -0.6000 2.8940 C.ar 1 UNK -0.0459 5 C4 4.2500 0.4320 2.9600 C.ar 1 UNK -0.0604 6 C5 3.3650 0.6680 1.9100 C.ar 1 UNK -0.0502 7 C6 6.1120 -2.5400 1.6670 C.2 1 UNK -0.0336 8 C7 6.0870 -3.3060 0.5450 C.2 1 UNK 0.0811 9 C8 5.1660 -3.0150 -0.4830 C.2 1 UNK 0.4812 10 O 5.1540 -3.7100 -1.4830 O.2 1 UNK -0.1910 11 O1 4.3020 -1.9920 -0.3870 O.3 1 UNK -0.5179 12 C9 2.4150 0.1250 -0.3460 C.3 1 UNK -0.0311 13 H 5.7938 -0.7705 3.6749 H 1 UNK 0.0626 14 H1 4.2317 1.0412 3.7928 H 1 UNK 0.0618 15 H2 2.6956 1.4511 1.9713 H 1 UNK 0.0623 16 H3 6.7789 -2.7380 2.4293 H 1 UNK 0.0630 17 H4 6.7402 -4.0987 0.4452 H 1 UNK 0.0748 18 H5 3.7074 -1.8268 -1.0920 H 1 UNK 0.5656 19 H6 2.5699 -0.5950 -1.1222 H 1 UNK 0.0280 20 H7 2.5822 1.1084 -0.7332 H 1 UNK 0.0280 21 H8 1.4105 0.0498 0.0150 H 1 UNK 0.0280 @BOND 1 10 9 2 2 9 11 1 3 9 8 1 4 11 2 1 5 12 1 1 6 8 7 2 7 2 1 ar 8 2 3 ar 9 1 6 ar 10 7 3 1 11 3 4 ar 12 6 5 ar 13 4 5 ar 14 4 13 1 15 5 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 11 18 1 20 12 19 1 21 12 20 1 22 12 21 1 @MOLECULE FDBF07366 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3760 -0.1400 0.7840 C.ar 1 UNK 0.0763 2 C1 4.2710 -1.1960 0.7030 C.ar 1 UNK 0.2773 3 C2 5.1670 -1.4260 1.7650 C.ar 1 UNK 0.0711 4 C3 5.1410 -0.6000 2.8940 C.ar 1 UNK -0.0425 5 C4 4.2500 0.4320 2.9600 C.ar 1 UNK -0.0188 6 C5 3.3650 0.6680 1.9100 C.ar 1 UNK 0.1288 7 C6 6.1120 -2.5400 1.6670 C.2 1 UNK -0.0336 8 C7 6.0870 -3.3060 0.5450 C.2 1 UNK 0.0811 9 C8 5.1660 -3.0150 -0.4830 C.2 1 UNK 0.4812 10 O 5.1540 -3.7100 -1.4830 O.2 1 UNK -0.1910 11 O1 4.3020 -1.9920 -0.3870 O.3 1 UNK -0.5180 12 O2 2.4850 1.6980 1.9900 O.3 1 UNK -0.4948 13 C9 2.5230 2.4930 3.1770 C.3 1 UNK 0.0788 14 H 2.7203 0.0437 0.0085 H 1 UNK 0.0746 15 H1 5.7938 -0.7705 3.6749 H 1 UNK 0.0627 16 H2 4.2317 1.0412 3.7928 H 1 UNK 0.0654 17 H3 6.7789 -2.7380 2.4293 H 1 UNK 0.0630 18 H4 6.7402 -4.0987 0.4452 H 1 UNK 0.0748 19 H5 3.7074 -1.8268 -1.0920 H 1 UNK 0.5656 20 H6 1.7847 3.2648 3.1131 H 1 UNK 0.0660 21 H7 3.4923 2.9343 3.2798 H 1 UNK 0.0660 22 H8 2.3205 1.8751 4.0268 H 1 UNK 0.0660 @BOND 1 10 9 2 2 9 11 1 3 9 8 1 4 11 2 1 5 8 7 2 6 2 1 ar 7 2 3 ar 8 1 6 ar 9 7 3 1 10 3 4 ar 11 6 12 1 12 6 5 ar 13 12 13 1 14 4 5 ar 15 1 14 1 16 4 15 1 17 5 16 1 18 7 17 1 19 8 18 1 20 11 19 1 21 13 20 1 22 13 21 1 23 13 22 1 @MOLECULE FDBF07367 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3760 -0.1400 0.7840 C.ar 1 UNK 0.0870 2 C1 4.2710 -1.1960 0.7030 C.ar 1 UNK 0.2803 3 C2 5.1670 -1.4260 1.7650 C.ar 1 UNK 0.0714 4 C3 5.1410 -0.6000 2.8940 C.ar 1 UNK -0.0424 5 C4 4.2500 0.4320 2.9600 C.ar 1 UNK -0.0185 6 C5 3.3650 0.6680 1.9100 C.ar 1 UNK 0.1317 7 C6 6.1120 -2.5400 1.6670 C.2 1 UNK -0.0336 8 C7 6.0870 -3.3060 0.5450 C.2 1 UNK 0.0811 9 C8 5.1660 -3.0150 -0.4830 C.2 1 UNK 0.4812 10 O 5.1540 -3.7100 -1.4830 O.2 1 UNK -0.1910 11 O1 4.3020 -1.9920 -0.3870 O.3 1 UNK -0.5179 12 O2 2.4850 1.6980 1.9900 O.3 1 UNK -0.4945 13 C9 2.5230 2.4930 3.1770 C.3 1 UNK 0.0788 14 C10 2.4150 0.1250 -0.3460 C.3 1 UNK -0.0275 15 H 5.7938 -0.7705 3.6749 H 1 UNK 0.0627 16 H1 4.2317 1.0412 3.7928 H 1 UNK 0.0654 17 H2 6.7789 -2.7380 2.4293 H 1 UNK 0.0630 18 H3 6.7402 -4.0987 0.4452 H 1 UNK 0.0748 19 H4 3.7074 -1.8268 -1.0920 H 1 UNK 0.5656 20 H5 1.7847 3.2648 3.1131 H 1 UNK 0.0660 21 H6 3.4923 2.9343 3.2798 H 1 UNK 0.0660 22 H7 2.3205 1.8751 4.0268 H 1 UNK 0.0660 23 H8 2.5699 -0.5950 -1.1222 H 1 UNK 0.0282 24 H9 2.5822 1.1084 -0.7332 H 1 UNK 0.0282 25 H10 1.4105 0.0498 0.0150 H 1 UNK 0.0282 @BOND 1 10 9 2 2 9 11 1 3 9 8 1 4 11 2 1 5 14 1 1 6 8 7 2 7 2 1 ar 8 2 3 ar 9 1 6 ar 10 7 3 1 11 3 4 ar 12 6 12 1 13 6 5 ar 14 12 13 1 15 4 5 ar 16 4 15 1 17 5 16 1 18 7 17 1 19 8 18 1 20 11 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 FDBF07368 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0710 1.4530 -0.4280 C.3 1 UNK -0.0443 2 C1 -0.0090 -0.0140 -0.0920 C.2 1 UNK -0.0828 3 C2 1.1400 -0.6430 -0.1110 C.2 1 UNK -0.1000 4 C3 -1.2690 -0.7590 0.2670 C.3 1 UNK -0.0443 5 H 0.9122 1.8088 -0.6551 H 1 UNK 0.0274 6 H1 -0.4618 1.9942 0.4082 H 1 UNK 0.0274 7 H2 -0.7075 1.5981 -1.2758 H 1 UNK 0.0274 8 H3 2.0032 -0.1335 -0.3567 H 1 UNK 0.0534 9 H4 1.1820 -1.6480 0.1198 H 1 UNK 0.0534 10 H5 -2.1023 -0.0888 0.2303 H 1 UNK 0.0274 11 H6 -1.1771 -1.1601 1.2547 H 1 UNK 0.0274 12 H7 -1.4222 -1.5570 -0.4292 H 1 UNK 0.0274 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 1 5 1 5 1 6 1 6 1 7 1 7 3 8 1 8 3 9 1 9 4 10 1 10 4 11 1 11 4 12 1 @MOLECULE FDBF07369 18 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.3760 -0.1400 0.7840 C.ar 1 UNK 0.0347 2 C1 4.2710 -1.1960 0.7030 C.ar 1 UNK 0.2738 3 C2 5.1670 -1.4260 1.7650 C.ar 1 UNK 0.0709 4 C3 5.1410 -0.6000 2.8940 C.ar 1 UNK -0.0459 5 C4 4.2500 0.4320 2.9600 C.ar 1 UNK -0.0606 6 C5 3.3650 0.6680 1.9100 C.ar 1 UNK -0.0531 7 C6 6.1120 -2.5400 1.6670 C.2 1 UNK -0.0336 8 C7 6.0870 -3.3060 0.5450 C.2 1 UNK 0.0811 9 C8 5.1660 -3.0150 -0.4830 C.2 1 UNK 0.4812 10 O 5.1540 -3.7100 -1.4830 O.2 1 UNK -0.1910 11 O1 4.3020 -1.9920 -0.3870 O.3 1 UNK -0.5181 12 H 2.7203 0.0437 0.0085 H 1 UNK 0.0709 13 H1 5.7938 -0.7705 3.6749 H 1 UNK 0.0626 14 H2 4.2317 1.0412 3.7928 H 1 UNK 0.0618 15 H3 2.6956 1.4511 1.9713 H 1 UNK 0.0620 16 H4 6.7789 -2.7380 2.4293 H 1 UNK 0.0630 17 H5 6.7402 -4.0987 0.4452 H 1 UNK 0.0748 18 H6 3.7074 -1.8268 -1.0920 H 1 UNK 0.5656 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 11 1 5 3 4 ar 6 3 7 1 7 4 5 ar 8 5 6 ar 9 7 8 2 10 8 9 1 11 9 10 2 12 9 11 1 13 1 12 1 14 4 13 1 15 5 14 1 16 6 15 1 17 7 16 1 18 8 17 1 19 11 18 1 @MOLECULE FDBF07371 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.1860 0.4200 2.9770 N.ar 1 UNK -0.1900 2 C -1.9910 -0.3190 3.7520 C.ar 1 UNK 0.4380 3 O -3.0870 0.3270 4.1650 O.2 1 UNK -0.4148 4 C1 -3.0850 1.6800 3.6260 C.ar 1 UNK 0.1155 5 C2 -1.7820 1.7540 2.8070 C.ar 1 UNK 0.0675 6 O1 -1.7440 -1.4690 4.0580 O.2 1 UNK -0.2209 7 N1 0.0240 -0.0100 2.4150 N.am 1 UNK -0.1737 8 C3 1.1590 0.0430 3.1390 C.2 1 UNK 0.2253 9 O2 2.2060 -0.3290 2.6530 O.2 1 UNK -0.2773 10 C4 -0.1670 -2.8210 2.0140 C.3 1 UNK -0.0379 11 C5 -0.0350 -1.8580 0.8620 C.ar 1 UNK -0.0270 12 C6 0.0530 -0.4930 1.1030 C.ar 1 UNK 0.0642 13 C7 0.1810 0.3890 0.0380 C.ar 1 UNK -0.0270 14 C8 0.2090 -0.0910 -1.2560 C.ar 1 UNK -0.0570 15 C9 0.1160 -1.4510 -1.4930 C.ar 1 UNK -0.0611 16 C10 -0.0060 -2.3330 -0.4350 C.ar 1 UNK -0.0570 17 C11 0.2830 1.8710 0.2950 C.3 1 UNK -0.0379 18 H -3.7929 2.4186 3.7614 H 1 UNK 0.1047 19 H1 -1.4139 2.5521 2.2662 H 1 UNK 0.0861 20 H2 1.1374 0.4001 4.1070 H 1 UNK 0.1274 21 H3 -0.2210 -3.8214 1.6382 H 1 UNK 0.0278 22 H4 -1.0569 -2.5984 2.5648 H 1 UNK 0.0278 23 H5 0.6832 -2.7268 2.6568 H 1 UNK 0.0278 24 H6 0.2994 0.5652 -2.0474 H 1 UNK 0.0621 25 H7 0.1377 -1.8078 -2.4611 H 1 UNK 0.0618 26 H8 -0.0754 -3.3469 -0.6144 H 1 UNK 0.0621 27 H9 0.3751 2.3890 -0.6367 H 1 UNK 0.0278 28 H10 1.1428 2.0697 0.9001 H 1 UNK 0.0278 29 H11 -0.5965 2.2061 0.8040 H 1 UNK 0.0278 @BOND 1 15 14 ar 2 15 16 ar 3 14 13 ar 4 16 11 ar 5 13 17 1 6 13 12 ar 7 11 12 ar 8 11 10 1 9 12 7 1 10 7 1 1 11 7 8 am 12 9 8 2 13 5 1 ar 14 5 4 ar 15 1 2 ar 16 4 3 ar 17 2 6 2 18 2 3 ar 19 4 18 1 20 5 19 1 21 8 20 1 22 10 21 1 23 10 22 1 24 10 23 1 25 14 24 1 26 15 25 1 27 16 26 1 28 17 27 1 29 17 28 1 30 17 29 1 @MOLECULE FDBF07373 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.1860 0.4200 2.9770 N.ar 1 UNK -0.1898 2 C -1.9910 -0.3190 3.7520 C.ar 1 UNK 0.4380 3 O -3.0870 0.3270 4.1650 O.2 1 UNK -0.4148 4 C1 -3.0850 1.6800 3.6260 C.ar 1 UNK 0.1155 5 C2 -1.7820 1.7540 2.8070 C.ar 1 UNK 0.0675 6 O1 -1.7440 -1.4690 4.0580 O.2 1 UNK -0.2209 7 C3 1.1280 0.5640 4.5530 C.3 1 UNK 0.0143 8 N1 0.0240 -0.0100 2.4150 N.am 1 UNK -0.1714 9 C4 1.1590 0.0430 3.1390 C.2 1 UNK 0.2352 10 O2 2.2060 -0.3290 2.6530 O.2 1 UNK -0.2738 11 C5 -0.1670 -2.8210 2.0140 C.3 1 UNK -0.0379 12 C6 -0.0350 -1.8580 0.8620 C.ar 1 UNK -0.0269 13 C7 0.0530 -0.4930 1.1030 C.ar 1 UNK 0.0645 14 C8 0.1810 0.3890 0.0380 C.ar 1 UNK -0.0269 15 C9 0.2090 -0.0910 -1.2560 C.ar 1 UNK -0.0570 16 C10 0.1160 -1.4510 -1.4930 C.ar 1 UNK -0.0611 17 C11 -0.0060 -2.3330 -0.4350 C.ar 1 UNK -0.0570 18 C12 0.2830 1.8710 0.2950 C.3 1 UNK -0.0379 19 H -3.7929 2.4186 3.7614 H 1 UNK 0.1047 20 H1 -1.4139 2.5521 2.2662 H 1 UNK 0.0861 21 H2 0.1272 0.8433 4.8083 H 1 UNK 0.0323 22 H3 1.7679 1.4178 4.6326 H 1 UNK 0.0323 23 H4 1.4669 -0.1993 5.2219 H 1 UNK 0.0323 24 H5 -0.2210 -3.8214 1.6382 H 1 UNK 0.0278 25 H6 -1.0569 -2.5984 2.5648 H 1 UNK 0.0278 26 H7 0.6832 -2.7268 2.6568 H 1 UNK 0.0278 27 H8 0.2994 0.5652 -2.0474 H 1 UNK 0.0621 28 H9 0.1377 -1.8078 -2.4611 H 1 UNK 0.0618 29 H10 -0.0754 -3.3469 -0.6144 H 1 UNK 0.0621 30 H11 0.3751 2.3890 -0.6367 H 1 UNK 0.0278 31 H12 1.1428 2.0697 0.9001 H 1 UNK 0.0278 32 H13 -0.5965 2.2061 0.8040 H 1 UNK 0.0278 @BOND 1 16 15 ar 2 16 17 ar 3 15 14 ar 4 17 12 ar 5 14 18 1 6 14 13 ar 7 12 13 ar 8 12 11 1 9 13 8 1 10 8 1 1 11 8 9 am 12 10 9 2 13 5 1 ar 14 5 4 ar 15 1 2 ar 16 9 7 1 17 4 3 ar 18 2 6 2 19 2 3 ar 20 4 19 1 21 5 20 1 22 7 21 1 23 7 22 1 24 7 23 1 25 11 24 1 26 11 25 1 27 11 26 1 28 15 27 1 29 16 28 1 30 17 29 1 31 18 30 1 32 18 31 1 33 18 32 1 @MOLECULE FDBF07374 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.1860 0.4200 2.9770 N.ar 1 UNK -0.2951 2 C -1.9910 -0.3190 3.7520 C.ar 1 UNK 0.4176 3 O -3.0870 0.3270 4.1650 O.2 1 UNK -0.4161 4 C1 -3.0850 1.6800 3.6260 C.ar 1 UNK 0.1135 5 C2 -1.7820 1.7540 2.8070 C.ar 1 UNK 0.0429 6 O1 -1.7440 -1.4690 4.0580 O.2 1 UNK -0.2229 7 H -0.3344 0.1193 2.5851 H 1 UNK 0.1715 8 H1 -3.7929 2.4186 3.7614 H 1 UNK 0.1046 9 H2 -1.4139 2.5521 2.2662 H 1 UNK 0.0840 @BOND 1 1 2 ar 2 1 5 ar 3 2 3 ar 4 2 6 2 5 3 4 ar 6 4 5 ar 7 1 7 1 8 4 8 1 9 5 9 1 @MOLECULE FDBF07377 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4460 -0.2000 2.9580 C.2 1 UNK 0.2125 2 O 2.3670 -0.4280 2.2020 O.2 1 UNK -0.2759 3 N 1.6940 0.2020 4.2200 N.am 1 UNK -0.3017 4 C1 3.0740 0.3670 4.6960 C.3 1 UNK 0.0147 5 C2 3.2250 1.7810 5.2760 C.3 1 UNK -0.0371 6 C3 2.1590 2.0020 6.3520 C.3 1 UNK -0.0502 7 C4 0.7680 1.8850 5.7250 C.3 1 UNK -0.0371 8 C5 0.5890 0.4760 5.1490 C.3 1 UNK 0.0147 9 C6 0.0250 -0.3640 2.4850 C.3 1 UNK 0.0124 10 H 3.7547 0.2369 3.8808 H 1 UNK 0.0464 11 H1 3.2915 -0.3623 5.4481 H 1 UNK 0.0464 12 H2 3.1006 2.5027 4.4959 H 1 UNK 0.0280 13 H3 4.1981 1.8898 5.7073 H 1 UNK 0.0280 14 H4 2.2778 2.9769 6.7766 H 1 UNK 0.0266 15 H5 2.2677 1.2631 7.1182 H 1 UNK 0.0266 16 H6 0.0230 2.0630 6.4721 H 1 UNK 0.0280 17 H7 0.6655 2.6078 4.9427 H 1 UNK 0.0280 18 H8 0.5999 -0.2414 5.9428 H 1 UNK 0.0464 19 H9 -0.3458 0.4097 4.6327 H 1 UNK 0.0464 20 H10 0.0237 -0.6869 1.4649 H 1 UNK 0.0323 21 H11 -0.4873 0.5721 2.5634 H 1 UNK 0.0323 22 H12 -0.4706 -1.0936 3.0907 H 1 UNK 0.0323 @BOND 1 2 1 2 2 9 1 1 3 1 3 am 4 3 4 1 5 3 8 1 6 4 5 1 7 8 7 1 8 5 6 1 9 7 6 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 FDBF07381 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4460 -0.2000 2.9580 C.2 1 UNK 0.2025 2 O 2.3670 -0.4280 2.2020 O.2 1 UNK -0.2793 3 N 1.6940 0.2020 4.2200 N.am 1 UNK -0.3040 4 C1 3.0740 0.3670 4.6960 C.3 1 UNK 0.0144 5 C2 3.2250 1.7810 5.2760 C.3 1 UNK -0.0371 6 C3 2.1590 2.0020 6.3520 C.3 1 UNK -0.0502 7 C4 0.7680 1.8850 5.7250 C.3 1 UNK -0.0371 8 C5 0.5890 0.4760 5.1490 C.3 1 UNK 0.0144 9 H 0.4726 -0.3139 2.6346 H 1 UNK 0.1253 10 H1 3.7547 0.2369 3.8808 H 1 UNK 0.0464 11 H2 3.2915 -0.3623 5.4481 H 1 UNK 0.0464 12 H3 3.1006 2.5027 4.4959 H 1 UNK 0.0280 13 H4 4.1981 1.8898 5.7073 H 1 UNK 0.0280 14 H5 2.2778 2.9769 6.7766 H 1 UNK 0.0266 15 H6 2.2677 1.2631 7.1182 H 1 UNK 0.0266 16 H7 0.6672 2.6069 4.9416 H 1 UNK 0.0280 17 H8 0.0223 2.0647 6.4710 H 1 UNK 0.0280 18 H9 0.5999 -0.2414 5.9428 H 1 UNK 0.0464 19 H10 -0.3458 0.4097 4.6327 H 1 UNK 0.0464 @BOND 1 1 2 2 2 1 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 1 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 FDBF07382 8 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3260 3.3750 6.9500 C.ar 1 UNK 0.0647 2 S 2.2270 4.8370 6.0710 S.2 1 UNK -0.0839 3 C1 2.5340 5.7590 7.5410 C.ar 1 UNK -0.0048 4 C2 2.6890 4.8790 8.5570 C.ar 1 UNK 0.0347 5 N 2.5690 3.6080 8.1910 N.ar 1 UNK -0.2557 6 H 2.2072 2.4349 6.5413 H 1 UNK 0.0907 7 H1 2.5863 6.7871 7.6140 H 1 UNK 0.0709 8 H2 2.8829 5.1691 9.5282 H 1 UNK 0.0835 @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 @MOLECULE FDBF07383 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9660 5.2930 9.9440 C.3 1 UNK 0.0237 2 C1 3.1510 4.3650 11.1290 C.3 1 UNK -0.0128 3 C2 3.0090 5.3230 12.3340 C.3 1 UNK 0.0703 4 O 3.3590 6.5920 11.7460 O.3 1 UNK -0.2997 5 N 3.0880 6.5110 10.3610 N.4 1 UNK -0.2012 6 H 1.9935 5.1508 9.5211 H 1 UNK 0.0448 7 H1 3.6995 5.0844 9.1935 H 1 UNK 0.0448 8 H2 4.1173 3.9057 11.1126 H 1 UNK 0.0301 9 H3 2.4539 3.5534 11.1465 H 1 UNK 0.0301 10 H4 3.6831 5.0599 13.1222 H 1 UNK 0.0580 11 H5 2.0397 5.3083 12.7869 H 1 UNK 0.0580 12 H6 2.2190 7.0095 10.1694 H 1 UNK 0.1538 @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 5 12 1 @MOLECULE FDBF07384 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.9700 4.9560 13.4350 C.ar 1 UNK 0.0088 2 C1 3.4930 4.4360 14.6260 C.ar 1 UNK 0.1261 3 C2 4.3780 4.0930 15.6350 C.ar 1 UNK -0.0263 4 C3 5.7350 4.2810 15.4580 C.ar 1 UNK -0.0563 5 C4 6.2120 4.8050 14.2710 C.ar 1 UNK -0.0263 6 C5 5.3300 5.1430 13.2590 C.ar 1 UNK 0.1261 7 F 5.7970 5.6550 12.0990 F 1 UNK -0.2054 8 F1 2.1660 4.2530 14.8000 F 1 UNK -0.2054 9 H 3.3123 5.2039 12.6793 H 1 UNK 0.0675 10 H1 4.0233 3.6968 16.5194 H 1 UNK 0.0646 11 H2 6.3931 4.0301 16.2123 H 1 UNK 0.0619 12 H3 7.2260 4.9443 14.1393 H 1 UNK 0.0646 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 8 1 5 3 4 ar 6 4 5 ar 7 5 6 ar 8 6 7 1 9 1 9 1 10 3 10 1 11 4 11 1 12 5 12 1 @MOLECULE FDBF07385 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3630 1.2540 1.1430 C.3 1 UNK -0.0413 2 C1 -0.1910 -0.2670 1.1540 C.3 1 UNK 0.0635 3 N 1.1490 -0.6390 1.6590 N.am 1 UNK -0.2069 4 C2 1.9860 -0.8630 0.4690 C.3 1 UNK 0.1386 5 O 1.1880 -0.6060 -0.6990 O.3 1 UNK -0.3542 6 C3 -0.1810 -0.8290 -0.2900 C.3 1 UNK 0.0714 7 C4 1.5280 -0.7500 2.9470 C.2 1 UNK 0.4922 8 O1 0.7630 -0.4280 3.8350 O.2 1 UNK -0.1974 9 N1 2.7550 -1.2180 3.2520 N.am 1 UNK -0.0734 10 C5 3.7580 -1.4960 2.3720 C.2 1 UNK 0.2699 11 N2 4.7900 -1.9250 3.0440 N.2 1 UNK -0.1960 12 C6 4.4930 -1.9480 4.3530 C.2 1 UNK 0.0968 13 C7 3.2300 -1.5110 4.5080 C.2 1 UNK 0.1942 14 C8 -1.2880 -0.9280 1.9900 C.3 1 UNK -0.0413 15 C9 2.4790 -2.3110 0.4490 C.3 1 UNK -0.0187 16 C10 3.1840 0.0900 0.4940 C.3 1 UNK -0.0187 17 H 0.4129 1.6964 0.5539 H 1 UNK 0.0251 18 H1 -0.3069 1.6265 2.1445 H 1 UNK 0.0251 19 H2 -1.3153 1.5022 0.7230 H 1 UNK 0.0251 20 H3 -0.4239 -1.8710 -0.3018 H 1 UNK 0.0582 21 H4 -0.9006 -0.3680 -0.9338 H 1 UNK 0.0582 22 H5 3.7090 -1.3856 1.3471 H 1 UNK 0.1618 23 H6 5.1254 -2.2494 5.1108 H 1 UNK 0.0892 24 H7 2.7169 -1.4144 5.3982 H 1 UNK 0.1392 25 H8 -2.2467 -0.6457 1.6078 H 1 UNK 0.0251 26 H9 -1.2018 -0.6091 3.0077 H 1 UNK 0.0251 27 H10 -1.1830 -1.9916 1.9394 H 1 UNK 0.0251 28 H11 3.0867 -2.4689 -0.4174 H 1 UNK 0.0274 29 H12 1.6391 -2.9734 0.4211 H 1 UNK 0.0274 30 H13 3.0560 -2.5035 1.3293 H 1 UNK 0.0274 31 H14 3.7898 -0.0758 -0.3723 H 1 UNK 0.0274 32 H15 3.7644 -0.0897 1.3748 H 1 UNK 0.0274 33 H16 2.8351 1.1015 0.4970 H 1 UNK 0.0274 @BOND 1 5 6 1 2 5 4 1 3 6 2 1 4 15 4 1 5 4 16 1 6 4 3 1 7 1 2 1 8 2 3 1 9 2 14 1 10 3 7 am 11 10 11 2 12 10 9 1 13 7 9 am 14 7 8 2 15 11 12 1 16 9 13 1 17 12 13 2 18 1 17 1 19 1 18 1 20 1 19 1 21 6 20 1 22 6 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 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 @MOLECULE FDBF07386 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3630 1.2540 1.1430 C.3 1 UNK -0.0413 2 C1 -0.1910 -0.2670 1.1540 C.3 1 UNK 0.0635 3 N 1.1490 -0.6390 1.6590 N.am 1 UNK -0.2066 4 C2 1.9860 -0.8630 0.4690 C.3 1 UNK 0.1412 5 O 1.1880 -0.6060 -0.6990 O.3 1 UNK -0.3539 6 C3 -0.1810 -0.8290 -0.2900 C.3 1 UNK 0.0714 7 C4 1.5280 -0.7500 2.9470 C.2 1 UNK 0.4922 8 O1 0.7630 -0.4280 3.8350 O.2 1 UNK -0.1974 9 N1 2.7550 -1.2180 3.2520 N.am 1 UNK -0.0734 10 C5 3.7580 -1.4960 2.3720 C.2 1 UNK 0.2699 11 N2 4.7900 -1.9250 3.0440 N.2 1 UNK -0.1960 12 C6 4.4930 -1.9480 4.3530 C.2 1 UNK 0.0968 13 C7 3.2300 -1.5110 4.5080 C.2 1 UNK 0.1942 14 C8 -1.2880 -0.9280 1.9900 C.3 1 UNK -0.0413 15 C9 2.4790 -2.3110 0.4490 C.3 1 UNK -0.0184 16 C10 3.1840 0.0900 0.4940 C.3 1 UNK -0.0095 17 C11 4.0940 -0.2030 -0.7000 C.3 1 UNK -0.0611 18 H 0.4129 1.6964 0.5539 H 1 UNK 0.0251 19 H1 -0.3069 1.6265 2.1445 H 1 UNK 0.0251 20 H2 -1.3153 1.5022 0.7230 H 1 UNK 0.0251 21 H3 -0.4239 -1.8710 -0.3018 H 1 UNK 0.0582 22 H4 -0.9006 -0.3680 -0.9338 H 1 UNK 0.0582 23 H5 3.7090 -1.3856 1.3471 H 1 UNK 0.1618 24 H6 5.1254 -2.2494 5.1108 H 1 UNK 0.0892 25 H7 2.7169 -1.4144 5.3982 H 1 UNK 0.1392 26 H8 -2.2467 -0.6457 1.6078 H 1 UNK 0.0251 27 H9 -1.2018 -0.6091 3.0077 H 1 UNK 0.0251 28 H10 -1.1830 -1.9916 1.9394 H 1 UNK 0.0251 29 H11 3.0867 -2.4689 -0.4174 H 1 UNK 0.0274 30 H12 1.6391 -2.9734 0.4211 H 1 UNK 0.0274 31 H13 3.0560 -2.5035 1.3293 H 1 UNK 0.0274 32 H14 2.8370 1.1006 0.4383 H 1 UNK 0.0307 33 H15 3.7318 -0.0496 1.4025 H 1 UNK 0.0307 34 H16 3.5463 -0.0634 -1.6086 H 1 UNK 0.0231 35 H17 4.4410 -1.2136 -0.6444 H 1 UNK 0.0231 36 H18 4.9312 0.4631 -0.6823 H 1 UNK 0.0231 @BOND 1 17 16 1 2 5 6 1 3 5 4 1 4 6 2 1 5 15 4 1 6 4 16 1 7 4 3 1 8 1 2 1 9 2 3 1 10 2 14 1 11 3 7 am 12 10 11 2 13 10 9 1 14 7 9 am 15 7 8 2 16 11 12 1 17 9 13 1 18 12 13 2 19 1 18 1 20 1 19 1 21 1 20 1 22 6 21 1 23 6 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 33 16 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 17 36 1 @MOLECULE FDBF07387 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.3630 1.2540 1.1430 C.3 1 UNK -0.0413 2 C1 -0.1910 -0.2670 1.1540 C.3 1 UNK 0.0632 3 N 1.1490 -0.6390 1.6590 N.am 1 UNK -0.2093 4 C2 1.9860 -0.8630 0.4690 C.3 1 UNK 0.1304 5 O 1.1880 -0.6060 -0.6990 O.3 1 UNK -0.3566 6 C3 -0.1810 -0.8290 -0.2900 C.3 1 UNK 0.0711 7 C4 1.5280 -0.7500 2.9470 C.2 1 UNK 0.4920 8 O1 0.7630 -0.4280 3.8350 O.2 1 UNK -0.1974 9 N1 2.7550 -1.2180 3.2520 N.am 1 UNK -0.0734 10 C5 3.7580 -1.4960 2.3720 C.2 1 UNK 0.2699 11 N2 4.7900 -1.9250 3.0440 N.2 1 UNK -0.1960 12 C6 4.4930 -1.9480 4.3530 C.2 1 UNK 0.0968 13 C7 3.2300 -1.5110 4.5080 C.2 1 UNK 0.1942 14 C8 -1.2880 -0.9280 1.9900 C.3 1 UNK -0.0413 15 C9 2.4790 -2.3110 0.4490 C.3 1 UNK -0.0214 16 H -0.3671 1.6198 2.1485 H 1 UNK 0.0251 17 H1 -1.2886 1.5048 0.6685 H 1 UNK 0.0251 18 H2 0.4465 1.7006 0.6043 H 1 UNK 0.0251 19 H3 2.8344 -0.2112 0.4871 H 1 UNK 0.0809 20 H4 -0.8645 -0.2963 -0.9177 H 1 UNK 0.0582 21 H5 -0.4852 -1.8529 -0.3530 H 1 UNK 0.0582 22 H6 3.7090 -1.3856 1.3471 H 1 UNK 0.1618 23 H7 5.1254 -2.2494 5.1108 H 1 UNK 0.0892 24 H8 2.7169 -1.4144 5.3982 H 1 UNK 0.1392 25 H9 -1.2740 -0.5236 2.9806 H 1 UNK 0.0251 26 H10 -1.1166 -1.9833 2.0331 H 1 UNK 0.0251 27 H11 -2.2409 -0.7395 1.5412 H 1 UNK 0.0251 28 H12 1.6390 -2.9735 0.4308 H 1 UNK 0.0271 29 H13 3.0640 -2.5007 1.3246 H 1 UNK 0.0271 30 H14 3.0788 -2.4716 -0.4224 H 1 UNK 0.0271 @BOND 1 1 2 1 2 2 3 1 3 2 14 1 4 2 6 1 5 3 4 1 6 3 7 am 7 4 5 1 8 4 15 1 9 5 6 1 10 7 8 2 11 7 9 am 12 9 10 1 13 9 13 1 14 10 11 2 15 11 12 1 16 12 13 2 17 1 16 1 18 1 17 1 19 1 18 1 20 4 19 1 21 6 20 1 22 6 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 30 15 29 1 31 15 30 1 @MOLECULE FDBF07388 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0080 1.3070 0.2650 C.ar 1 UNK -0.0433 2 C1 0.0400 -0.0660 0.1160 C.ar 1 UNK 0.0276 3 N 1.1830 -0.6990 -0.0640 N.ar 1 UNK -0.2629 4 C2 2.3330 -0.0540 -0.1090 C.ar 1 UNK 0.0329 5 C3 2.3780 1.3200 0.0310 C.ar 1 UNK -0.0041 6 C4 1.1970 2.0190 0.2220 C.ar 1 UNK -0.0535 7 C5 3.6960 2.0490 -0.0230 C.3 1 UNK 0.0706 8 O 3.6250 3.2230 0.7890 O.3 1 UNK -0.3904 9 H -0.8894 1.7965 0.4065 H 1 UNK 0.0633 10 H1 -0.8409 -0.6028 0.1459 H 1 UNK 0.0829 11 H2 3.2087 -0.5815 -0.2503 H 1 UNK 0.0833 12 H3 1.2022 3.0454 0.3297 H 1 UNK 0.0622 13 H4 3.9086 2.3271 -1.0341 H 1 UNK 0.0608 14 H5 4.4724 1.4095 0.3419 H 1 UNK 0.0608 15 H6 2.9212 3.8028 0.4583 H 1 UNK 0.2098 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 5 6 ar 7 5 7 1 8 7 8 1 9 1 9 1 10 2 10 1 11 4 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 8 15 1 @MOLECULE FDBF07389 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2580 -4.7770 -3.1440 C.3 1 UNK 0.0058 2 N -5.2010 -5.8950 -3.0640 N.am 1 UNK -0.2591 3 C1 -6.2400 -5.9620 -3.9200 C.2 1 UNK 0.4868 4 O -6.9990 -6.9100 -3.8810 O.2 1 UNK -0.1977 5 N1 -6.4370 -4.9780 -4.8200 N.am 1 UNK -0.0736 6 C2 -7.6360 -4.4580 -5.2050 C.2 1 UNK 0.2699 7 N2 -7.4190 -3.5250 -6.0880 N.2 1 UNK -0.1960 8 C3 -6.0990 -3.4160 -6.3080 C.2 1 UNK 0.0968 9 C4 -5.4660 -4.3110 -5.5290 C.2 1 UNK 0.1942 10 H -3.5052 -4.8909 -2.3922 H 1 UNK 0.0428 11 H1 -4.7815 -3.8570 -2.9881 H 1 UNK 0.0428 12 H2 -3.7984 -4.7665 -4.1102 H 1 UNK 0.0428 13 H3 -5.0760 -6.5971 -2.3853 H 1 UNK 0.1545 14 H4 -8.5610 -4.7536 -4.8557 H 1 UNK 0.1618 15 H5 -5.6476 -2.7582 -6.9626 H 1 UNK 0.0892 16 H6 -4.4474 -4.4671 -5.4740 H 1 UNK 0.1392 @BOND 1 8 7 1 2 8 9 2 3 7 6 2 4 9 5 1 5 6 5 1 6 5 3 am 7 3 4 2 8 3 2 am 9 1 2 1 10 1 10 1 11 1 11 1 12 1 12 1 13 2 13 1 14 6 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF07390 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.3010 -8.1140 -2.6710 C.ar 1 UNK 0.1018 2 O -4.8790 -9.1080 -3.3650 O.2 1 UNK -0.4681 3 C1 -3.9390 -9.9790 -3.7670 C.ar 1 UNK 0.0921 4 C2 -2.7440 -9.5500 -3.3220 C.ar 1 UNK -0.0237 5 C3 -2.9780 -8.3480 -2.6160 C.ar 1 UNK -0.0210 6 C4 -5.0160 -6.9390 -2.0540 C.3 1 UNK -0.0064 7 H -4.1052 -10.8325 -4.3229 H 1 UNK 0.1029 8 H1 -1.8318 -10.0101 -3.4680 H 1 UNK 0.0649 9 H2 -2.2691 -7.7621 -2.1479 H 1 UNK 0.0652 10 H3 -6.0640 -7.0124 -2.2572 H 1 UNK 0.0308 11 H4 -4.6346 -6.0304 -2.4710 H 1 UNK 0.0308 12 H5 -4.8569 -6.9402 -0.9959 H 1 UNK 0.0308 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 4 5 ar 5 1 5 ar 6 1 6 1 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 FDBF07391 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.0310 1.9320 1.2910 C.2 1 UNK -0.1026 2 C1 -1.5940 0.7400 0.9680 C.2 1 UNK -0.0914 3 C2 -2.5360 -0.4370 0.9810 C.3 1 UNK -0.0379 4 C3 -2.5100 -1.1250 -0.3860 C.3 1 UNK -0.0618 5 H -1.3863 2.7378 1.2822 H 1 UNK 0.0532 6 H1 -3.0199 2.0652 1.5543 H 1 UNK 0.0532 7 H2 -0.6051 0.6067 0.7047 H 1 UNK 0.0566 8 H3 -2.2297 -1.1309 1.7356 H 1 UNK 0.0305 9 H4 -3.5287 -0.0976 1.1911 H 1 UNK 0.0305 10 H5 -1.5171 -1.4643 -0.5957 H 1 UNK 0.0233 11 H6 -2.8166 -0.4310 -1.1405 H 1 UNK 0.0233 12 H7 -3.1781 -1.9607 -0.3774 H 1 UNK 0.0233 @BOND 1 4 3 1 2 2 3 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 10 4 11 1 11 4 12 1 @MOLECULE FDBF07392 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5100 -1.1250 -0.3860 C.3 1 UNK -0.0306 2 C1 -3.4660 -2.3200 -0.3730 C.3 1 UNK 0.0896 3 O -3.4410 -2.9730 -1.6700 O.3 1 UNK -0.4651 4 C2 -4.2300 -4.0470 -1.8260 C.2 1 UNK 0.3039 5 O1 -4.9190 -4.4290 -0.9100 O.2 1 UNK -0.2512 6 C3 -4.2580 -4.7770 -3.1440 C.3 1 UNK 0.0332 7 H -2.5280 -0.6435 0.5694 H 1 UNK 0.0262 8 H1 -2.8164 -0.4313 -1.1409 H 1 UNK 0.0262 9 H2 -1.5172 -1.4647 -0.5956 H 1 UNK 0.0262 10 H3 -3.1597 -3.0138 0.3818 H 1 UNK 0.0694 11 H4 -4.4588 -1.9807 -0.1632 H 1 UNK 0.0694 12 H5 -3.5898 -4.3000 -3.8302 H 1 UNK 0.0342 13 H6 -5.2512 -4.7575 -3.5415 H 1 UNK 0.0342 14 H7 -3.9528 -5.7919 -2.9962 H 1 UNK 0.0342 @BOND 1 6 4 1 2 4 3 1 3 4 5 2 4 3 2 1 5 1 2 1 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 FDBF07393 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4660 -2.3200 -0.3730 C.3 1 UNK 0.0817 2 O -3.4410 -2.9730 -1.6700 O.3 1 UNK -0.4679 3 C1 -4.2300 -4.0470 -1.8260 C.2 1 UNK 0.3068 4 O1 -4.9190 -4.4290 -0.9100 O.2 1 UNK -0.2509 5 C2 -4.2580 -4.7770 -3.1440 C.3 1 UNK 0.0447 6 C3 -2.8590 -5.3120 -3.4600 C.3 1 UNK -0.0458 7 C4 -2.8770 -6.0140 -4.8190 C.3 1 UNK -0.0648 8 H -2.7977 -1.4844 -0.3814 H 1 UNK 0.0661 9 H1 -3.1599 -3.0140 0.3817 H 1 UNK 0.0661 10 H2 -4.4589 -1.9805 -0.1637 H 1 UNK 0.0661 11 H3 -4.9473 -5.5933 -3.0852 H 1 UNK 0.0377 12 H4 -4.5664 -4.1052 -3.9176 H 1 UNK 0.0377 13 H5 -2.1640 -4.4989 -3.4876 H 1 UNK 0.0268 14 H6 -2.5636 -6.0079 -2.7028 H 1 UNK 0.0268 15 H7 -3.1724 -5.3180 -5.5761 H 1 UNK 0.0230 16 H8 -3.5720 -6.8271 -4.7913 H 1 UNK 0.0230 17 H9 -1.8992 -6.3880 -5.0403 H 1 UNK 0.0230 @BOND 1 7 6 1 2 6 5 1 3 5 3 1 4 3 2 1 5 3 4 2 6 2 1 1 7 1 8 1 8 1 9 1 9 1 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 FDBF07394 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2580 -4.7770 -3.1440 C.3 1 UNK 0.0171 2 C1 -2.8590 -5.3120 -3.4600 C.3 1 UNK -0.0400 3 C2 -2.8770 -6.0140 -4.8190 C.3 1 UNK -0.0639 4 N -5.2010 -5.8950 -3.0640 N.am 1 UNK -0.2560 5 C3 -6.2400 -5.9620 -3.9200 C.2 1 UNK 0.4870 6 O -6.9990 -6.9100 -3.8810 O.2 1 UNK -0.1977 7 N1 -6.4370 -4.9780 -4.8200 N.am 1 UNK -0.0736 8 C4 -7.6360 -4.4580 -5.2050 C.2 1 UNK 0.2699 9 N2 -7.4190 -3.5250 -6.0880 N.2 1 UNK -0.1960 10 C5 -6.0990 -3.4160 -6.3080 C.2 1 UNK 0.0968 11 C6 -5.4660 -4.3110 -5.5290 C.2 1 UNK 0.1942 12 H -4.5661 -4.1050 -3.9175 H 1 UNK 0.0464 13 H1 -4.2389 -4.2585 -2.2082 H 1 UNK 0.0464 14 H2 -2.1640 -4.4989 -3.4876 H 1 UNK 0.0278 15 H3 -2.5636 -6.0079 -2.7028 H 1 UNK 0.0278 16 H4 -3.1724 -5.3180 -5.5761 H 1 UNK 0.0230 17 H5 -3.5720 -6.8271 -4.7913 H 1 UNK 0.0230 18 H6 -1.8992 -6.3880 -5.0403 H 1 UNK 0.0230 19 H7 -5.0760 -6.5971 -2.3853 H 1 UNK 0.1548 20 H8 -8.5610 -4.7536 -4.8557 H 1 UNK 0.1618 21 H9 -5.6476 -2.7582 -6.9626 H 1 UNK 0.0892 22 H10 -4.4474 -4.4671 -5.4740 H 1 UNK 0.1392 @BOND 1 10 9 1 2 10 11 2 3 9 8 2 4 11 7 1 5 8 7 1 6 7 5 am 7 3 2 1 8 5 6 2 9 5 4 am 10 2 1 1 11 1 4 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 8 20 1 21 10 21 1 22 11 22 1 @MOLECULE FDBF07395 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.2580 -4.7770 -3.1440 C.3 1 UNK 0.0086 2 N -5.2010 -5.8950 -3.0640 N.am 1 UNK -0.2485 3 C1 -6.2400 -5.9620 -3.9200 C.2 1 UNK 0.4891 4 O -6.9990 -6.9100 -3.8810 O.2 1 UNK -0.1975 5 N1 -6.4370 -4.9780 -4.8200 N.am 1 UNK -0.0735 6 C2 -7.6360 -4.4580 -5.2050 C.2 1 UNK 0.2699 7 N2 -7.4190 -3.5250 -6.0880 N.2 1 UNK -0.1960 8 C3 -6.0990 -3.4160 -6.3080 C.2 1 UNK 0.0968 9 C4 -5.4660 -4.3110 -5.5290 C.2 1 UNK 0.1942 10 C5 -5.0160 -6.9390 -2.0540 C.3 1 UNK 0.0086 11 H -4.5511 -4.1191 -3.9353 H 1 UNK 0.0430 12 H1 -3.2751 -5.1527 -3.3380 H 1 UNK 0.0430 13 H2 -4.2590 -4.2425 -2.2171 H 1 UNK 0.0430 14 H3 -8.5610 -4.7536 -4.8557 H 1 UNK 0.1618 15 H4 -5.6476 -2.7582 -6.9626 H 1 UNK 0.0892 16 H5 -4.4474 -4.4671 -5.4740 H 1 UNK 0.1392 17 H6 -5.7948 -7.6669 -2.1466 H 1 UNK 0.0430 18 H7 -5.0510 -6.5014 -1.0782 H 1 UNK 0.0430 19 H8 -4.0670 -7.4116 -2.1992 H 1 UNK 0.0430 @BOND 1 8 7 1 2 8 9 2 3 7 6 2 4 9 5 1 5 6 5 1 6 5 3 am 7 3 4 2 8 3 2 am 9 1 2 1 10 2 10 1 11 1 11 1 12 1 12 1 13 1 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 FDBF07396 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5360 -0.4370 0.9810 C.3 1 UNK -0.0622 2 C1 -2.5100 -1.1250 -0.3860 C.3 1 UNK -0.0214 3 C2 -3.4660 -2.3200 -0.3730 C.3 1 UNK 0.0919 4 O -3.4410 -2.9730 -1.6700 O.3 1 UNK -0.4668 5 C3 -4.2300 -4.0470 -1.8260 C.2 1 UNK 0.2943 6 O1 -4.9190 -4.4290 -0.9100 O.2 1 UNK -0.2546 7 H -1.8677 0.3986 0.9725 H 1 UNK 0.0231 8 H1 -2.2296 -1.1311 1.7355 H 1 UNK 0.0231 9 H2 -3.5288 -0.0976 1.1906 H 1 UNK 0.0231 10 H3 -2.8165 -0.4311 -1.1406 H 1 UNK 0.0295 11 H4 -1.5172 -1.4643 -0.5961 H 1 UNK 0.0295 12 H5 -3.1597 -3.0138 0.3818 H 1 UNK 0.0697 13 H6 -4.4588 -1.9807 -0.1632 H 1 UNK 0.0697 14 H7 -4.2483 -4.5469 -2.7287 H 1 UNK 0.1512 @BOND 1 5 4 1 2 5 6 2 3 4 3 1 4 2 3 1 5 2 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 3 13 1 13 5 14 1 @MOLECULE FDBF07397 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.5360 -0.4370 0.9810 C.3 1 UNK -0.0622 2 C1 -2.5100 -1.1250 -0.3860 C.3 1 UNK -0.0214 3 C2 -3.4660 -2.3200 -0.3730 C.3 1 UNK 0.0922 4 O -3.4410 -2.9730 -1.6700 O.3 1 UNK -0.4648 5 C3 -4.2300 -4.0470 -1.8260 C.2 1 UNK 0.3039 6 O1 -4.9190 -4.4290 -0.9100 O.2 1 UNK -0.2512 7 C4 -4.2580 -4.7770 -3.1440 C.3 1 UNK 0.0332 8 H -1.8677 0.3986 0.9725 H 1 UNK 0.0231 9 H1 -2.2296 -1.1311 1.7355 H 1 UNK 0.0231 10 H2 -3.5288 -0.0976 1.1906 H 1 UNK 0.0231 11 H3 -2.8165 -0.4311 -1.1406 H 1 UNK 0.0295 12 H4 -1.5172 -1.4643 -0.5961 H 1 UNK 0.0295 13 H5 -3.1597 -3.0138 0.3818 H 1 UNK 0.0697 14 H6 -4.4588 -1.9807 -0.1632 H 1 UNK 0.0697 15 H7 -3.5898 -4.3000 -3.8302 H 1 UNK 0.0342 16 H8 -5.2512 -4.7575 -3.5415 H 1 UNK 0.0342 17 H9 -3.9528 -5.7919 -2.9962 H 1 UNK 0.0342 @BOND 1 7 5 1 2 5 4 1 3 5 6 2 4 4 3 1 5 2 3 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 3 14 1 14 7 15 1 15 7 16 1 16 7 17 1 @MOLECULE FDBF07398 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4660 -2.3200 -0.3730 C.3 1 UNK 0.0814 2 O -3.4410 -2.9730 -1.6700 O.3 1 UNK -0.4701 3 C1 -4.2300 -4.0470 -1.8260 C.2 1 UNK 0.2940 4 O1 -4.9190 -4.4290 -0.9100 O.2 1 UNK -0.2546 5 H -2.7977 -1.4844 -0.3814 H 1 UNK 0.0661 6 H1 -3.1599 -3.0140 0.3817 H 1 UNK 0.0661 7 H2 -4.4589 -1.9805 -0.1637 H 1 UNK 0.0661 8 H3 -4.2483 -4.5469 -2.7287 H 1 UNK 0.1511 @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 3 8 1 @MOLECULE FDBF07401 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.9860 -2.3280 0.7740 N.am 1 UNK -0.3131 2 C -0.4100 0.3750 -0.9270 C.ar 1 UNK -0.0616 3 C1 -0.2280 -0.9370 -0.5260 C.ar 1 UNK -0.0600 4 C2 1.0460 -1.4410 -0.3630 C.ar 1 UNK -0.0404 5 C3 2.1520 -0.6250 -0.6040 C.ar 1 UNK 0.0348 6 C4 1.9620 0.6980 -1.0080 C.ar 1 UNK -0.0404 7 C5 0.6820 1.1890 -1.1670 C.ar 1 UNK -0.0600 8 N1 3.4210 -1.1190 -0.4440 N.am 1 UNK -0.2696 9 C6 3.7170 -1.8330 0.6140 C.2 1 UNK 0.3013 10 O 2.7740 -2.0810 1.5480 O.2 1 UNK -0.2527 11 H 5.6742 -2.1476 0.0935 H 1 UNK 0.1465 12 H1 5.2088 -2.8637 1.5694 H 1 UNK 0.1465 13 H2 -1.3648 0.7476 -1.0475 H 1 UNK 0.0618 14 H3 -1.0468 -1.5396 -0.3485 H 1 UNK 0.0618 15 H4 1.1807 -2.4194 -0.0635 H 1 UNK 0.0636 16 H5 2.7760 1.3066 -1.1871 H 1 UNK 0.0636 17 H6 0.5393 2.1664 -1.4659 H 1 UNK 0.0618 18 H7 4.1095 -0.9373 -1.1238 H 1 UNK 0.1564 @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 3 4 ar 8 8 9 am 9 9 1 am 10 9 10 2 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 8 18 1 @MOLECULE FDBF07402 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0370 -1.9700 -0.1810 C.3 1 UNK -0.0244 2 C1 6.4700 -3.2120 -0.9790 C.3 1 UNK -0.0098 3 C2 7.9690 -3.4250 -0.6820 C.3 1 UNK -0.0478 4 C3 8.1900 -2.7250 0.6810 C.3 1 UNK -0.0478 5 C4 7.2880 -1.4710 0.5720 C.3 1 UNK -0.0098 6 N 4.9860 -2.3280 0.7740 N.4 1 UNK 0.2207 7 H 5.6472 -1.2119 -0.8277 H 1 UNK 0.0850 8 H1 5.9066 -4.0664 -0.6669 H 1 UNK 0.0320 9 H2 6.2992 -3.0769 -2.0266 H 1 UNK 0.0320 10 H3 8.5739 -2.9757 -1.4417 H 1 UNK 0.0267 11 H4 8.2390 -4.4601 -0.6594 H 1 UNK 0.0267 12 H5 9.2161 -2.4516 0.8121 H 1 UNK 0.0267 13 H6 7.9533 -3.3458 1.5197 H 1 UNK 0.0267 14 H7 7.0261 -1.1061 1.5432 H 1 UNK 0.0320 15 H8 7.7724 -0.6596 0.0701 H 1 UNK 0.0320 16 H9 5.3317 -3.0512 1.4048 H 1 UNK 0.1997 17 H10 4.1723 -2.6783 0.2685 H 1 UNK 0.1997 18 H11 4.7220 -1.5038 1.3139 H 1 UNK 0.1997 @BOND 1 2 3 1 2 2 1 1 3 3 4 1 4 1 5 1 5 1 6 1 6 5 4 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 FDBF07403 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.9860 -2.3280 0.7740 N.am 1 UNK -0.3022 2 C -0.4100 0.3750 -0.9270 C.ar 1 UNK -0.0616 3 C1 -0.2280 -0.9370 -0.5260 C.ar 1 UNK -0.0600 4 C2 1.0460 -1.4410 -0.3630 C.ar 1 UNK -0.0404 5 C3 2.1520 -0.6250 -0.6040 C.ar 1 UNK 0.0348 6 C4 1.9620 0.6980 -1.0080 C.ar 1 UNK -0.0404 7 C5 0.6820 1.1890 -1.1670 C.ar 1 UNK -0.0600 8 N1 3.4210 -1.1190 -0.4440 N.am 1 UNK -0.2695 9 C6 3.7170 -1.8330 0.6140 C.2 1 UNK 0.3036 10 O 2.7740 -2.0810 1.5480 O.2 1 UNK -0.2525 11 C7 5.2900 -3.2150 1.8990 C.3 1 UNK 0.0015 12 H 5.6928 -2.0870 0.1324 H 1 UNK 0.1499 13 H1 -1.3648 0.7476 -1.0475 H 1 UNK 0.0618 14 H2 -1.0468 -1.5396 -0.3485 H 1 UNK 0.0618 15 H3 1.1807 -2.4194 -0.0635 H 1 UNK 0.0636 16 H4 2.7760 1.3066 -1.1871 H 1 UNK 0.0636 17 H5 0.5393 2.1664 -1.4659 H 1 UNK 0.0618 18 H6 4.1095 -0.9373 -1.1238 H 1 UNK 0.1564 19 H7 4.4070 -3.3635 2.4848 H 1 UNK 0.0426 20 H8 6.0510 -2.7720 2.5069 H 1 UNK 0.0426 21 H9 5.6341 -4.1575 1.5272 H 1 UNK 0.0426 @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 3 4 ar 8 8 9 am 9 9 1 am 10 9 10 2 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 8 18 1 19 11 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF07404 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0370 -1.9700 -0.1810 C.3 1 UNK 0.0246 2 C1 6.4700 -3.2120 -0.9790 C.3 1 UNK -0.0345 3 C2 7.9690 -3.4250 -0.6820 C.3 1 UNK -0.0513 4 C3 8.1900 -2.7250 0.6810 C.3 1 UNK -0.0513 5 C4 7.2880 -1.4710 0.5720 C.3 1 UNK -0.0345 6 N 4.9860 -2.3280 0.7740 N.am 1 UNK -0.2963 7 C5 -0.4100 0.3750 -0.9270 C.ar 1 UNK -0.0616 8 C6 -0.2280 -0.9370 -0.5260 C.ar 1 UNK -0.0600 9 C7 1.0460 -1.4410 -0.3630 C.ar 1 UNK -0.0404 10 C8 2.1520 -0.6250 -0.6040 C.ar 1 UNK 0.0348 11 C9 1.9620 0.6980 -1.0080 C.ar 1 UNK -0.0404 12 C10 0.6820 1.1890 -1.1670 C.ar 1 UNK -0.0600 13 N1 3.4210 -1.1190 -0.4440 N.am 1 UNK -0.2695 14 C11 3.7170 -1.8330 0.6140 C.2 1 UNK 0.3041 15 O 2.7740 -2.0810 1.5480 O.2 1 UNK -0.2525 16 H 5.6472 -1.2119 -0.8277 H 1 UNK 0.0499 17 H1 5.9066 -4.0664 -0.6669 H 1 UNK 0.0283 18 H2 6.2992 -3.0769 -2.0266 H 1 UNK 0.0283 19 H3 8.5739 -2.9757 -1.4417 H 1 UNK 0.0266 20 H4 8.2390 -4.4601 -0.6594 H 1 UNK 0.0266 21 H5 9.2161 -2.4516 0.8121 H 1 UNK 0.0266 22 H6 7.9533 -3.3458 1.5197 H 1 UNK 0.0266 23 H7 7.0261 -1.1061 1.5432 H 1 UNK 0.0283 24 H8 7.7724 -0.6596 0.0701 H 1 UNK 0.0283 25 H9 5.1903 -2.9238 1.5306 H 1 UNK 0.1505 26 H10 -1.3648 0.7476 -1.0475 H 1 UNK 0.0618 27 H11 -1.0468 -1.5396 -0.3485 H 1 UNK 0.0618 28 H12 1.1807 -2.4194 -0.0635 H 1 UNK 0.0636 29 H13 2.7760 1.3066 -1.1871 H 1 UNK 0.0636 30 H14 0.5393 2.1664 -1.4659 H 1 UNK 0.0618 31 H15 4.1095 -0.9373 -1.1238 H 1 UNK 0.1564 @BOND 1 12 11 ar 2 12 7 ar 3 11 10 ar 4 2 3 1 5 2 1 1 6 7 8 ar 7 3 4 1 8 10 13 1 9 10 9 ar 10 8 9 ar 11 13 14 am 12 1 5 1 13 1 6 1 14 5 4 1 15 14 6 am 16 14 15 2 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 7 26 1 28 8 27 1 29 9 28 1 30 11 29 1 31 12 30 1 32 13 31 1 @MOLECULE FDBF07405 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0370 -1.9700 -0.1810 C.3 1 UNK -0.0229 2 C1 6.4700 -3.2120 -0.9790 C.3 1 UNK -0.0097 3 C2 7.9690 -3.4250 -0.6820 C.3 1 UNK -0.0478 4 C3 8.1900 -2.7250 0.6810 C.3 1 UNK -0.0478 5 C4 7.2880 -1.4710 0.5720 C.3 1 UNK -0.0097 6 N 4.9860 -2.3280 0.7740 N.4 1 UNK 0.2270 7 C5 5.2900 -3.2150 1.8990 C.3 1 UNK -0.0446 8 H 5.6472 -1.2119 -0.8277 H 1 UNK 0.0850 9 H1 5.9066 -4.0664 -0.6669 H 1 UNK 0.0320 10 H2 6.2992 -3.0769 -2.0266 H 1 UNK 0.0320 11 H3 8.5739 -2.9757 -1.4417 H 1 UNK 0.0267 12 H4 8.2390 -4.4601 -0.6594 H 1 UNK 0.0267 13 H5 9.2161 -2.4516 0.8121 H 1 UNK 0.0267 14 H6 7.9533 -3.3458 1.5197 H 1 UNK 0.0267 15 H7 7.0261 -1.1061 1.5432 H 1 UNK 0.0320 16 H8 7.7724 -0.6596 0.0701 H 1 UNK 0.0320 17 H9 4.2419 -2.7756 0.2389 H 1 UNK 0.2013 18 H10 4.7689 -1.4404 1.2273 H 1 UNK 0.2013 19 H11 5.5352 -4.1887 1.5293 H 1 UNK 0.0777 20 H12 4.4368 -3.2818 2.5412 H 1 UNK 0.0777 21 H13 6.1201 -2.8226 2.4484 H 1 UNK 0.0777 @BOND 1 2 3 1 2 2 1 1 3 3 4 1 4 1 5 1 5 1 6 1 6 5 4 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 20 7 20 1 21 7 21 1 @MOLECULE FDBF07406 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.9860 -2.3280 0.7740 N.4 1 UNK 0.2218 2 C 4.9710 -4.6380 1.5180 C.ar 1 UNK -0.0029 3 C1 5.9710 -5.4680 1.0470 C.ar 1 UNK -0.0522 4 C2 5.6800 -6.7740 0.7020 C.ar 1 UNK -0.0430 5 C3 4.3850 -7.2480 0.8190 C.ar 1 UNK 0.0410 6 C4 3.3840 -6.4150 1.2850 C.ar 1 UNK -0.0430 7 C5 3.6770 -5.1110 1.6340 C.ar 1 UNK -0.0522 8 Cl 4.0180 -8.8870 0.3800 Cl 1 UNK -0.0835 9 C6 5.2900 -3.2150 1.8990 C.3 1 UNK -0.0094 10 H 5.2020 -1.3651 1.0322 H 1 UNK 0.1997 11 H1 3.9962 -2.4033 0.5395 H 1 UNK 0.1997 12 H2 5.5481 -2.5978 -0.0332 H 1 UNK 0.1997 13 H3 6.9351 -5.1122 0.9530 H 1 UNK 0.0623 14 H4 6.4281 -7.3957 0.3572 H 1 UNK 0.0632 15 H5 2.4181 -6.7678 1.3720 H 1 UNK 0.0632 16 H6 2.9298 -4.4897 1.9814 H 1 UNK 0.0623 17 H7 4.7003 -2.9318 2.7458 H 1 UNK 0.0866 18 H8 6.3284 -3.1360 2.1447 H 1 UNK 0.0866 @BOND 1 8 5 1 2 4 5 ar 3 4 3 ar 4 1 9 1 5 5 6 ar 6 3 2 ar 7 6 7 ar 8 2 7 ar 9 2 9 1 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 17 9 17 1 18 9 18 1 @MOLECULE FDBF07407 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0370 -1.9700 -0.1810 C.3 1 UNK 0.0272 2 C1 6.4700 -3.2120 -0.9790 C.3 1 UNK -0.0343 3 C2 7.9690 -3.4250 -0.6820 C.3 1 UNK -0.0513 4 C3 8.1900 -2.7250 0.6810 C.3 1 UNK -0.0513 5 C4 7.2880 -1.4710 0.5720 C.3 1 UNK -0.0343 6 N 4.9860 -2.3280 0.7740 N.am 1 UNK -0.2854 7 C5 -0.4100 0.3750 -0.9270 C.ar 1 UNK -0.0616 8 C6 -0.2280 -0.9370 -0.5260 C.ar 1 UNK -0.0600 9 C7 1.0460 -1.4410 -0.3630 C.ar 1 UNK -0.0404 10 C8 2.1520 -0.6250 -0.6040 C.ar 1 UNK 0.0348 11 C9 1.9620 0.6980 -1.0080 C.ar 1 UNK -0.0404 12 C10 0.6820 1.1890 -1.1670 C.ar 1 UNK -0.0600 13 N1 3.4210 -1.1190 -0.4440 N.am 1 UNK -0.2693 14 C11 3.7170 -1.8330 0.6140 C.2 1 UNK 0.3064 15 O 2.7740 -2.0810 1.5480 O.2 1 UNK -0.2523 16 C12 5.2900 -3.2150 1.8990 C.3 1 UNK 0.0049 17 H 5.6472 -1.2119 -0.8277 H 1 UNK 0.0501 18 H1 5.9066 -4.0664 -0.6669 H 1 UNK 0.0283 19 H2 6.2992 -3.0769 -2.0266 H 1 UNK 0.0283 20 H3 8.5739 -2.9757 -1.4417 H 1 UNK 0.0266 21 H4 8.2390 -4.4601 -0.6594 H 1 UNK 0.0266 22 H5 9.2161 -2.4516 0.8121 H 1 UNK 0.0266 23 H6 7.9533 -3.3458 1.5197 H 1 UNK 0.0266 24 H7 7.0261 -1.1061 1.5432 H 1 UNK 0.0283 25 H8 7.7724 -0.6596 0.0701 H 1 UNK 0.0283 26 H9 -1.3648 0.7476 -1.0475 H 1 UNK 0.0618 27 H10 -1.0468 -1.5396 -0.3485 H 1 UNK 0.0618 28 H11 1.1807 -2.4194 -0.0635 H 1 UNK 0.0636 29 H12 2.7760 1.3066 -1.1871 H 1 UNK 0.0636 30 H13 0.5393 2.1664 -1.4659 H 1 UNK 0.0618 31 H14 4.1095 -0.9373 -1.1238 H 1 UNK 0.1564 32 H15 6.3211 -3.4985 1.8612 H 1 UNK 0.0429 33 H16 4.6771 -4.0900 1.8390 H 1 UNK 0.0429 34 H17 5.0940 -2.7046 2.8187 H 1 UNK 0.0429 @BOND 1 12 11 ar 2 12 7 ar 3 11 10 ar 4 2 3 1 5 2 1 1 6 7 8 ar 7 3 4 1 8 10 13 1 9 10 9 ar 10 8 9 ar 11 13 14 am 12 1 5 1 13 1 6 1 14 5 4 1 15 14 6 am 16 14 15 2 17 6 16 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 7 26 1 28 8 27 1 29 9 28 1 30 11 29 1 31 12 30 1 32 13 31 1 33 16 32 1 34 16 33 1 35 16 34 1 @MOLECULE FDBF07408 31 32 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.9860 -2.3280 0.7740 N.am 1 UNK -0.2950 2 C -0.4100 0.3750 -0.9270 C.ar 1 UNK -0.0616 3 C1 -0.2280 -0.9370 -0.5260 C.ar 1 UNK -0.0600 4 C2 1.0460 -1.4410 -0.3630 C.ar 1 UNK -0.0404 5 C3 2.1520 -0.6250 -0.6040 C.ar 1 UNK 0.0348 6 C4 1.9620 0.6980 -1.0080 C.ar 1 UNK -0.0404 7 C5 0.6820 1.1890 -1.1670 C.ar 1 UNK -0.0600 8 N1 3.4210 -1.1190 -0.4440 N.am 1 UNK -0.2695 9 C6 3.7170 -1.8330 0.6140 C.2 1 UNK 0.3041 10 O 2.7740 -2.0810 1.5480 O.2 1 UNK -0.2525 11 C7 4.9710 -4.6380 1.5180 C.ar 1 UNK -0.0302 12 C8 5.9710 -5.4680 1.0470 C.ar 1 UNK -0.0557 13 C9 5.6800 -6.7740 0.7020 C.ar 1 UNK -0.0431 14 C10 4.3850 -7.2480 0.8190 C.ar 1 UNK 0.0410 15 C11 3.3840 -6.4150 1.2850 C.ar 1 UNK -0.0431 16 C12 3.6770 -5.1110 1.6340 C.ar 1 UNK -0.0557 17 Cl 4.0180 -8.8870 0.3800 Cl 1 UNK -0.0835 18 C13 5.2900 -3.2150 1.8990 C.3 1 UNK 0.0383 19 H 5.6928 -2.0870 0.1324 H 1 UNK 0.1506 20 H1 -1.3648 0.7476 -1.0475 H 1 UNK 0.0618 21 H2 -1.0468 -1.5396 -0.3485 H 1 UNK 0.0618 22 H3 1.1807 -2.4194 -0.0635 H 1 UNK 0.0636 23 H4 2.7760 1.3066 -1.1871 H 1 UNK 0.0636 24 H5 0.5393 2.1664 -1.4659 H 1 UNK 0.0618 25 H6 4.1095 -0.9373 -1.1238 H 1 UNK 0.1564 26 H7 6.9351 -5.1122 0.9530 H 1 UNK 0.0621 27 H8 6.4281 -7.3957 0.3572 H 1 UNK 0.0632 28 H9 2.4181 -6.7678 1.3720 H 1 UNK 0.0632 29 H10 2.9298 -4.4897 1.9814 H 1 UNK 0.0621 30 H11 4.7003 -2.9318 2.7458 H 1 UNK 0.0512 31 H12 6.3284 -3.1360 2.1447 H 1 UNK 0.0512 @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 3 4 ar 8 8 9 am 9 17 14 1 10 9 1 am 11 9 10 2 12 13 14 ar 13 13 12 ar 14 1 18 1 15 14 15 ar 16 12 11 ar 17 15 16 ar 18 11 16 ar 19 11 18 1 20 1 19 1 21 2 20 1 22 3 21 1 23 4 22 1 24 6 23 1 25 7 24 1 26 8 25 1 27 12 26 1 28 13 27 1 29 15 28 1 30 16 29 1 31 18 30 1 32 18 31 1 @MOLECULE FDBF07409 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.0370 -1.9700 -0.1810 C.3 1 UNK -0.0531 2 C1 6.4700 -3.2120 -0.9790 C.3 1 UNK -0.0531 3 C2 7.9690 -3.4250 -0.6820 C.3 1 UNK -0.0531 4 C3 8.1900 -2.7250 0.6810 C.3 1 UNK -0.0531 5 C4 7.2880 -1.4710 0.5720 C.3 1 UNK -0.0531 6 H 5.2661 -2.2285 0.5146 H 1 UNK 0.0265 7 H1 5.6485 -1.2118 -0.8283 H 1 UNK 0.0265 8 H2 6.3204 -3.0490 -2.0259 H 1 UNK 0.0265 9 H3 5.8952 -4.0702 -0.6999 H 1 UNK 0.0265 10 H4 8.5739 -2.9757 -1.4417 H 1 UNK 0.0265 11 H5 8.2390 -4.4601 -0.6594 H 1 UNK 0.0265 12 H6 9.2161 -2.4516 0.8121 H 1 UNK 0.0265 13 H7 7.9533 -3.3458 1.5197 H 1 UNK 0.0265 14 H8 7.0261 -1.1061 1.5432 H 1 UNK 0.0265 15 H9 7.7724 -0.6596 0.0701 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 FDBF07410 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1668 -1.7103 -0.2853 C.ar 1 UNK -0.0264 2 C1 -1.1453 -1.2106 -0.3685 C.ar 1 UNK 0.0363 3 C2 -1.3868 0.1594 -0.1867 C.ar 1 UNK -0.0402 4 C3 -0.3389 1.0340 0.0970 C.ar 1 UNK -0.0600 5 C4 0.9546 0.5421 0.2271 C.ar 1 UNK -0.0614 6 C5 1.2045 -0.8184 0.0419 C.ar 1 UNK -0.0568 7 N -2.2152 -2.0761 -0.6443 N.am 1 UNK -0.2878 8 C6 -3.4420 -2.0021 -0.0423 C.2 1 UNK 0.2041 9 O -4.3392 -2.8012 -0.2556 O.2 1 UNK -0.2792 10 C7 0.5005 -3.1803 -0.4106 C.3 1 UNK -0.0288 11 C8 0.3850 -3.9079 0.9225 C.3 1 UNK -0.0612 12 H -2.3851 0.5720 -0.3112 H 1 UNK 0.0636 13 H1 -0.5337 2.0970 0.2144 H 1 UNK 0.0618 14 H2 1.7708 1.2166 0.4730 H 1 UNK 0.0618 15 H3 2.2208 -1.1864 0.1698 H 1 UNK 0.0621 16 H4 -2.0556 -2.9387 -1.1464 H 1 UNK 0.1545 17 H5 -3.5327 -1.1983 0.7080 H 1 UNK 0.1255 18 H6 1.5214 -3.2912 -0.7963 H 1 UNK 0.0311 19 H7 -0.1397 -3.6623 -1.1566 H 1 UNK 0.0311 20 H8 1.0916 -3.5045 1.6561 H 1 UNK 0.0233 21 H9 0.6070 -4.9720 0.7923 H 1 UNK 0.0233 22 H10 -0.6218 -3.8212 1.3446 H 1 UNK 0.0233 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 2 7 1 8 7 8 am 9 8 9 2 10 1 10 1 11 10 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 10 18 1 19 10 19 1 20 11 20 1 21 11 21 1 22 11 22 1 @MOLECULE FDBF07412 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5886 -1.6885 -0.2246 C.ar 1 UNK -0.0236 2 C1 -1.5407 -0.6467 -0.1961 C.ar 1 UNK 0.0366 3 C2 -1.1201 0.6903 -0.0935 C.ar 1 UNK -0.0402 4 C3 0.2309 1.0095 0.0198 C.ar 1 UNK -0.0600 5 C4 1.1731 -0.0069 0.0574 C.ar 1 UNK -0.0614 6 C5 0.7668 -1.3372 -0.0564 C.ar 1 UNK -0.0566 7 N -2.9153 -0.9327 -0.2782 N.am 1 UNK -0.2878 8 C6 -3.8858 -0.2518 0.3980 C.2 1 UNK 0.2041 9 O -5.0750 -0.5659 0.3551 O.2 1 UNK -0.2792 10 C7 -0.9902 -3.1571 -0.3498 C.3 1 UNK -0.0198 11 C8 0.0717 -4.0247 -1.0389 C.3 1 UNK -0.0586 12 C9 -1.3637 -3.7582 1.0096 C.3 1 UNK -0.0586 13 H -1.8347 1.5078 -0.1490 H 1 UNK 0.0636 14 H1 0.5449 2.0480 0.0792 H 1 UNK 0.0618 15 H2 2.2283 0.2291 0.1689 H 1 UNK 0.0618 16 H3 1.5418 -2.0971 -0.0049 H 1 UNK 0.0621 17 H4 -3.2336 -1.8015 -0.6839 H 1 UNK 0.1545 18 H5 -3.5222 0.5622 1.0403 H 1 UNK 0.1255 19 H6 -1.8706 -3.2217 -0.9995 H 1 UNK 0.0344 20 H7 0.9888 -4.1067 -0.4464 H 1 UNK 0.0235 21 H8 0.3339 -3.6056 -2.0169 H 1 UNK 0.0235 22 H9 -0.2989 -5.0426 -1.1953 H 1 UNK 0.0235 23 H10 -0.4914 -3.8452 1.6666 H 1 UNK 0.0235 24 H11 -1.7852 -4.7620 0.8799 H 1 UNK 0.0235 25 H12 -2.1139 -3.1531 1.5304 H 1 UNK 0.0235 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 2 7 1 8 7 8 am 9 8 9 2 10 1 10 1 11 10 11 1 12 10 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 10 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 FDBF07414 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.6272 -0.1827 -0.3677 C.ar 1 UNK -0.0614 2 C1 -0.4898 0.5938 -0.1416 C.ar 1 UNK -0.0557 3 C2 0.7099 0.0088 0.3032 C.ar 1 UNK -0.0120 4 C3 0.7375 -1.3789 0.5118 C.ar 1 UNK 0.0456 5 C4 -0.4030 -2.1557 0.2803 C.ar 1 UNK -0.0431 6 C5 -1.5830 -1.5583 -0.1614 C.ar 1 UNK -0.0604 7 Cl 2.1652 -2.1965 1.0394 Cl 1 UNK -0.0832 8 C6 1.9192 0.8925 0.4674 C.3 1 UNK 0.0380 9 N 2.6524 0.9805 -0.7761 N.am 1 UNK -0.3137 10 C7 2.9261 2.1725 -1.3859 C.2 1 UNK 0.2002 11 O 2.5951 3.2790 -0.9808 O.2 1 UNK -0.2795 12 H -2.5446 0.2879 -0.7132 H 1 UNK 0.0618 13 H1 -0.5361 1.6673 -0.3234 H 1 UNK 0.0621 14 H2 -0.3764 -3.2316 0.4354 H 1 UNK 0.0632 15 H3 -2.4647 -2.1660 -0.3488 H 1 UNK 0.0618 16 H4 2.6013 0.5134 1.2346 H 1 UNK 0.0512 17 H5 1.6123 1.8900 0.8032 H 1 UNK 0.0512 18 H6 2.9505 0.1216 -1.2200 H 1 UNK 0.1488 19 H7 3.4948 2.0350 -2.3200 H 1 UNK 0.1251 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 4 7 1 8 3 8 1 9 8 9 1 10 9 10 am 11 10 11 2 12 1 12 1 13 2 13 1 14 5 14 1 15 6 15 1 16 8 16 1 17 8 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF07417 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.1582 2 C1 0.0230 -0.7080 1.2020 C.ar 1 UNK 0.1582 3 C2 0.0360 -2.0930 1.1890 C.ar 1 UNK -0.0165 4 C3 0.0400 -2.7730 -0.0140 C.ar 1 UNK -0.0581 5 C4 0.0250 -2.0740 -1.2070 C.ar 1 UNK -0.0581 6 C5 0.0060 -0.6920 -1.2010 C.ar 1 UNK -0.0165 7 O -0.0160 1.3560 0.0090 O.3 1 UNK -0.5033 8 O1 0.0190 -0.0370 2.3850 O.3 1 UNK -0.5033 9 H 0.0427 -2.6172 2.0779 H 1 UNK 0.0655 10 H1 0.0542 -3.8049 -0.0221 H 1 UNK 0.0619 11 H2 0.0280 -2.5852 -2.1035 H 1 UNK 0.0619 12 H3 -0.0052 -0.1723 -2.0925 H 1 UNK 0.0655 13 H4 -0.0301 1.8285 -0.8000 H 1 UNK 0.2923 14 H5 0.0102 0.8999 2.3922 H 1 UNK 0.2923 @BOND 1 5 6 ar 2 5 4 ar 3 6 1 ar 4 4 3 ar 5 1 7 1 6 1 2 ar 7 3 2 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 8 14 1 @MOLECULE FDBF07419 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6870 -0.2550 1.3460 C.3 1 UNK -0.0253 2 C1 0.0970 -0.3980 -0.0590 C.3 1 UNK 0.1068 3 C2 0.8150 -1.5270 -0.8010 C.3 1 UNK -0.0253 4 C3 -1.3950 -0.7240 0.0450 C.3 1 UNK -0.0253 5 O 0.2710 0.8460 -0.7860 O.3 1 UNK -0.4448 6 C4 1.5360 1.2780 -0.9670 C.2 1 UNK 0.3982 7 N 2.5390 0.5820 -0.4940 N.am 1 UNK -0.2950 8 O1 1.7670 2.4270 -1.6340 O.2 1 UNK -0.2267 9 H 1.7299 -0.0271 1.2734 H 1 UNK 0.0268 10 H1 0.5588 -1.1723 1.8817 H 1 UNK 0.0268 11 H2 0.1847 0.5344 1.8651 H 1 UNK 0.0268 12 H3 0.4026 -1.6270 -1.7832 H 1 UNK 0.0268 13 H4 0.6866 -2.4442 -0.2651 H 1 UNK 0.0268 14 H5 1.8580 -1.2994 -0.8736 H 1 UNK 0.0268 15 H6 -1.8075 -0.8240 -0.9372 H 1 UNK 0.0268 16 H7 -1.8972 0.0654 0.5641 H 1 UNK 0.0268 17 H8 -1.5232 -1.6413 0.5808 H 1 UNK 0.0268 18 H9 3.4624 0.8970 -0.6259 H 1 UNK 0.1482 19 H10 2.3698 -0.2564 -0.0064 H 1 UNK 0.1482 @BOND 1 8 6 2 2 6 5 1 3 6 7 am 4 3 2 1 5 5 2 1 6 2 4 1 7 2 1 1 8 1 9 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 7 18 1 18 7 19 1 @MOLECULE FDBF07420 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8240 0.9640 -0.7640 C.ar 1 UNK 0.0279 2 N 4.4620 0.4430 -1.8070 N.ar 1 UNK -0.2602 3 C1 5.6990 0.7900 -2.1030 C.ar 1 UNK 0.0382 4 C2 6.3840 1.7050 -1.3280 C.ar 1 UNK -0.0407 5 C3 5.7570 2.2710 -0.2240 C.ar 1 UNK -0.0586 6 C4 4.4580 1.8950 0.0620 C.ar 1 UNK -0.0436 7 C5 6.3770 0.1750 -3.3000 C.3 1 UNK -0.0224 8 H 2.8529 0.6786 -0.5629 H 1 UNK 0.0829 9 H1 7.3534 1.9664 -1.5665 H 1 UNK 0.0635 10 H2 6.2504 2.9566 0.3689 H 1 UNK 0.0619 11 H3 3.9637 2.2964 0.8741 H 1 UNK 0.0633 12 H4 5.7051 -0.5055 -3.7799 H 1 UNK 0.0292 13 H5 7.2522 -0.3523 -2.9824 H 1 UNK 0.0292 14 H6 6.6551 0.9461 -3.9877 H 1 UNK 0.0292 @BOND 1 7 3 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 1 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 FDBF07421 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.7420 0.5960 -3.3420 O.2 1 UNK -0.3975 2 N 8.4430 0.1620 -4.4940 N.2 1 UNK -0.1013 3 C 9.6660 0.5600 -4.7000 C.2 1 UNK 0.0301 4 C1 6.3770 0.1750 -3.3000 C.3 1 UNK 0.1072 5 H 10.1770 0.2441 -5.5391 H 1 UNK 0.0777 6 H1 10.1240 1.1913 -4.0241 H 1 UNK 0.0777 7 H2 5.9185 0.5403 -2.4049 H 1 UNK 0.0687 8 H3 6.3329 -0.8940 -3.3127 H 1 UNK 0.0687 9 H4 5.8576 0.5635 -4.1510 H 1 UNK 0.0687 @BOND 1 3 2 2 2 2 1 1 3 1 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF07422 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.7420 0.5960 -3.3420 O.2 1 UNK -0.4092 2 N 8.4430 0.1620 -4.4940 N.2 1 UNK -0.0950 3 C 9.6660 0.5600 -4.7000 C.2 1 UNK 0.0734 4 C1 10.3600 0.1970 -5.9580 C.ar 1 UNK -0.0038 5 C2 9.7070 -0.5700 -6.9230 C.ar 1 UNK -0.0530 6 C3 10.3570 -0.8990 -8.0940 C.ar 1 UNK -0.0612 7 C4 11.6580 -0.4800 -8.3090 C.ar 1 UNK -0.0617 8 C5 12.3130 0.2760 -7.3530 C.ar 1 UNK -0.0612 9 C6 11.6710 0.6170 -6.1800 C.ar 1 UNK -0.0530 10 H 6.8622 0.3099 -3.1935 H 1 UNK 0.3278 11 H1 10.1513 1.1276 -3.9877 H 1 UNK 0.0869 12 H2 8.7395 -0.8906 -6.7610 H 1 UNK 0.0624 13 H3 9.8716 -1.4593 -8.8120 H 1 UNK 0.0618 14 H4 12.1414 -0.7322 -9.1852 H 1 UNK 0.0618 15 H5 13.2837 0.5855 -7.5175 H 1 UNK 0.0618 16 H6 12.1603 1.1819 -5.4683 H 1 UNK 0.0624 @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 2 2 9 2 1 1 10 1 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 FDBF07423 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8240 0.9640 -0.7640 C.ar 1 UNK 0.1274 2 N 4.4620 0.4430 -1.8070 N.ar 1 UNK -0.2400 3 C1 5.6990 0.7900 -2.1030 C.ar 1 UNK 0.0297 4 C2 6.3840 1.7050 -1.3280 C.ar 1 UNK -0.0435 5 C3 5.7570 2.2710 -0.2240 C.ar 1 UNK -0.0571 6 C4 4.4580 1.8950 0.0620 C.ar 1 UNK -0.0214 7 C5 0.6870 -0.2550 1.3460 C.3 1 UNK -0.0253 8 C6 0.0970 -0.3980 -0.0590 C.3 1 UNK 0.1068 9 C7 0.8150 -1.5270 -0.8010 C.3 1 UNK -0.0253 10 C8 -1.3950 -0.7240 0.0450 C.3 1 UNK -0.0253 11 O 0.2710 0.8460 -0.7860 O.3 1 UNK -0.4444 12 C9 1.5360 1.2780 -0.9670 C.2 1 UNK 0.4061 13 N1 2.5390 0.5820 -0.4940 N.am 1 UNK -0.2355 14 O1 1.7670 2.4270 -1.6340 O.2 1 UNK -0.2261 15 H 6.1618 0.3720 -2.9253 H 1 UNK 0.0830 16 H1 7.3534 1.9664 -1.5665 H 1 UNK 0.0633 17 H2 6.2504 2.9566 0.3689 H 1 UNK 0.0619 18 H3 3.9637 2.2964 0.8741 H 1 UNK 0.0652 19 H4 1.7299 -0.0271 1.2734 H 1 UNK 0.0268 20 H5 0.5588 -1.1723 1.8817 H 1 UNK 0.0268 21 H6 0.1847 0.5344 1.8651 H 1 UNK 0.0268 22 H7 0.4026 -1.6270 -1.7832 H 1 UNK 0.0268 23 H8 0.6866 -2.4442 -0.2651 H 1 UNK 0.0268 24 H9 1.8580 -1.2994 -0.8736 H 1 UNK 0.0268 25 H10 -1.8075 -0.8240 -0.9372 H 1 UNK 0.0268 26 H11 -1.8972 0.0654 0.5641 H 1 UNK 0.0268 27 H12 -1.5232 -1.6413 0.5808 H 1 UNK 0.0268 28 H13 2.3681 -0.2164 0.0561 H 1 UNK 0.1596 @BOND 1 3 2 ar 2 3 4 ar 3 2 1 ar 4 14 12 2 5 4 5 ar 6 12 11 1 7 12 13 am 8 9 8 1 9 11 8 1 10 1 13 1 11 1 6 ar 12 5 6 ar 13 8 10 1 14 8 7 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 9 22 1 23 9 23 1 24 9 24 1 25 10 25 1 26 10 26 1 27 10 27 1 28 13 28 1 @MOLECULE FDBF07424 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.7420 0.5960 -3.3420 O.2 1 UNK -0.3971 2 N 8.4430 0.1620 -4.4940 N.2 1 UNK -0.0928 3 C 9.6660 0.5600 -4.7000 C.2 1 UNK 0.0736 4 C1 10.3600 0.1970 -5.9580 C.ar 1 UNK -0.0038 5 C2 9.7070 -0.5700 -6.9230 C.ar 1 UNK -0.0530 6 C3 10.3570 -0.8990 -8.0940 C.ar 1 UNK -0.0612 7 C4 11.6580 -0.4800 -8.3090 C.ar 1 UNK -0.0617 8 C5 12.3130 0.2760 -7.3530 C.ar 1 UNK -0.0612 9 C6 11.6710 0.6170 -6.1800 C.ar 1 UNK -0.0530 10 C7 6.3770 0.1750 -3.3000 C.3 1 UNK 0.1072 11 H 10.1513 1.1276 -3.9877 H 1 UNK 0.0869 12 H1 8.7395 -0.8906 -6.7610 H 1 UNK 0.0624 13 H2 9.8716 -1.4593 -8.8120 H 1 UNK 0.0618 14 H3 12.1414 -0.7322 -9.1852 H 1 UNK 0.0618 15 H4 13.2837 0.5855 -7.5175 H 1 UNK 0.0618 16 H5 12.1603 1.1819 -5.4683 H 1 UNK 0.0624 17 H6 5.9185 0.5403 -2.4049 H 1 UNK 0.0687 18 H7 6.3329 -0.8940 -3.3127 H 1 UNK 0.0687 19 H8 5.8576 0.5635 -4.1510 H 1 UNK 0.0687 @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 2 2 9 2 1 1 10 1 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 10 17 1 18 10 18 1 19 10 19 1 @MOLECULE FDBF07425 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.7420 0.5960 -3.3420 O.2 1 UNK -0.3880 2 N 8.4430 0.1620 -4.4940 N.2 1 UNK -0.1005 3 C 9.6660 0.5600 -4.7000 C.2 1 UNK 0.0301 4 C1 3.8240 0.9640 -0.7640 C.ar 1 UNK 0.0280 5 N1 4.4620 0.4430 -1.8070 N.ar 1 UNK -0.2564 6 C2 5.6990 0.7900 -2.1030 C.ar 1 UNK 0.0811 7 C3 6.3840 1.7050 -1.3280 C.ar 1 UNK -0.0370 8 C4 5.7570 2.2710 -0.2240 C.ar 1 UNK -0.0585 9 C5 4.4580 1.8950 0.0620 C.ar 1 UNK -0.0436 10 C6 6.3770 0.1750 -3.3000 C.3 1 UNK 0.1595 11 H 10.1770 0.2441 -5.5391 H 1 UNK 0.0777 12 H1 10.1240 1.1913 -4.0241 H 1 UNK 0.0777 13 H2 2.8529 0.6786 -0.5629 H 1 UNK 0.0829 14 H3 7.3534 1.9664 -1.5665 H 1 UNK 0.0637 15 H4 6.2504 2.9566 0.3689 H 1 UNK 0.0619 16 H5 3.9637 2.2964 0.8741 H 1 UNK 0.0633 17 H6 6.3347 -0.8915 -3.2251 H 1 UNK 0.0790 18 H7 5.8788 0.4896 -4.1932 H 1 UNK 0.0790 @BOND 1 3 2 2 2 2 1 1 3 1 10 1 4 10 6 1 5 6 5 ar 6 6 7 ar 7 5 4 ar 8 7 8 ar 9 4 9 ar 10 8 9 ar 11 3 11 1 12 3 12 1 13 4 13 1 14 7 14 1 15 8 15 1 16 9 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF07426 31 31 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.8240 0.9640 -0.7640 C.ar 1 UNK 0.1277 2 N 4.4620 0.4430 -1.8070 N.ar 1 UNK -0.2369 3 C1 5.6990 0.7900 -2.1030 C.ar 1 UNK 0.0403 4 C2 6.3840 1.7050 -1.3280 C.ar 1 UNK -0.0405 5 C3 5.7570 2.2710 -0.2240 C.ar 1 UNK -0.0568 6 C4 4.4580 1.8950 0.0620 C.ar 1 UNK -0.0214 7 C5 6.3770 0.1750 -3.3000 C.3 1 UNK -0.0223 8 C6 0.6870 -0.2550 1.3460 C.3 1 UNK -0.0253 9 C7 0.0970 -0.3980 -0.0590 C.3 1 UNK 0.1068 10 C8 0.8150 -1.5270 -0.8010 C.3 1 UNK -0.0253 11 C9 -1.3950 -0.7240 0.0450 C.3 1 UNK -0.0253 12 O 0.2710 0.8460 -0.7860 O.3 1 UNK -0.4444 13 C10 1.5360 1.2780 -0.9670 C.2 1 UNK 0.4061 14 N1 2.5390 0.5820 -0.4940 N.am 1 UNK -0.2355 15 O1 1.7670 2.4270 -1.6340 O.2 1 UNK -0.2261 16 H 7.3534 1.9664 -1.5665 H 1 UNK 0.0635 17 H1 6.2504 2.9566 0.3689 H 1 UNK 0.0619 18 H2 3.9637 2.2964 0.8741 H 1 UNK 0.0652 19 H3 5.7051 -0.5055 -3.7799 H 1 UNK 0.0292 20 H4 7.2522 -0.3523 -2.9824 H 1 UNK 0.0292 21 H5 6.6551 0.9461 -3.9877 H 1 UNK 0.0292 22 H6 1.7299 -0.0271 1.2734 H 1 UNK 0.0268 23 H7 0.5588 -1.1723 1.8817 H 1 UNK 0.0268 24 H8 0.1847 0.5344 1.8651 H 1 UNK 0.0268 25 H9 0.4026 -1.6270 -1.7832 H 1 UNK 0.0268 26 H10 0.6866 -2.4442 -0.2651 H 1 UNK 0.0268 27 H11 1.8580 -1.2994 -0.8736 H 1 UNK 0.0268 28 H12 -1.8075 -0.8240 -0.9372 H 1 UNK 0.0268 29 H13 -1.8972 0.0654 0.5641 H 1 UNK 0.0268 30 H14 -1.5232 -1.6413 0.5808 H 1 UNK 0.0268 31 H15 2.3681 -0.2164 0.0561 H 1 UNK 0.1596 @BOND 1 7 3 1 2 3 2 ar 3 3 4 ar 4 2 1 ar 5 15 13 2 6 4 5 ar 7 13 12 1 8 13 14 am 9 10 9 1 10 12 9 1 11 1 14 1 12 1 6 ar 13 5 6 ar 14 9 11 1 15 9 8 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 8 22 1 23 8 23 1 24 8 24 1 25 10 25 1 26 10 26 1 27 10 27 1 28 11 28 1 29 11 29 1 30 11 30 1 31 14 31 1 @MOLECULE FDBF07427 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.7420 0.5960 -3.3420 O.2 1 UNK -0.4097 2 N 8.4430 0.1620 -4.4940 N.2 1 UNK -0.1035 3 C 9.6660 0.5600 -4.7000 C.2 1 UNK 0.0300 4 H 6.8622 0.3099 -3.1935 H 1 UNK 0.3277 5 H1 10.1770 0.2441 -5.5391 H 1 UNK 0.0777 6 H2 10.1240 1.1913 -4.0241 H 1 UNK 0.0777 @BOND 1 1 2 1 2 2 3 2 3 1 4 1 4 3 5 1 5 3 6 1 @MOLECULE FDBF07428 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 10.3610 1.3730 -3.6800 C.ar 1 UNK 0.3115 2 N 10.3010 2.7190 -3.5350 N.ar 1 UNK -0.0804 3 N1 11.0470 3.0240 -2.5280 N.ar 1 UNK -0.0569 4 N2 11.5690 1.9500 -2.0500 N.ar 1 UNK -0.0097 5 N3 11.1680 0.9330 -2.7320 N.ar 1 UNK -0.0662 6 C1 9.5270 3.6500 -4.3600 C.3 1 UNK 0.1672 7 H 9.8731 0.8049 -4.3901 H 1 UNK 0.1659 8 H1 11.1935 3.9335 -2.1807 H 1 UNK 0.2635 9 H2 9.0071 3.1054 -5.1203 H 1 UNK 0.1017 10 H3 10.1883 4.3566 -4.8164 H 1 UNK 0.1017 11 H4 8.8203 4.1680 -3.7459 H 1 UNK 0.1017 @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 1 7 1 8 3 8 1 9 6 9 1 10 6 10 1 11 6 11 1 @MOLECULE FDBF07429 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2380 -4.0050 -3.4990 O.2 1 UNK -0.2734 2 C -0.3790 -3.9930 -4.7080 C.2 1 UNK 0.2399 3 N -1.5160 -3.3330 -4.8570 N.am 1 UNK -0.1886 4 C1 -2.1460 -3.2930 -6.0160 C.2 1 UNK 0.0200 5 C2 -1.6420 -3.9530 -7.1190 C.2 1 UNK -0.0494 6 C3 -0.4540 -4.6610 -7.0020 C.2 1 UNK -0.0740 7 C4 0.1860 -4.6800 -5.7750 C.3 1 UNK 0.0445 8 H -3.0267 -2.7615 -6.0989 H 1 UNK 0.0802 9 H1 -2.1431 -3.9202 -8.0206 H 1 UNK 0.0628 10 H2 -0.0567 -5.1622 -7.8119 H 1 UNK 0.0577 11 H3 1.1645 -4.2742 -5.9259 H 1 UNK 0.0402 12 H4 0.1336 -5.7058 -5.4752 H 1 UNK 0.0402 @BOND 1 5 6 2 2 5 4 1 3 6 7 1 4 4 3 2 5 7 2 1 6 3 2 1 7 2 1 2 8 4 8 1 9 5 9 1 10 6 10 1 11 7 11 1 12 7 12 1 @MOLECULE FDBF07430 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -3.4350 -2.5220 -6.1350 C.3 1 UNK 0.4342 2 F -4.5110 -3.3640 -5.8360 F 1 UNK -0.1644 3 F1 -3.4200 -1.4470 -5.2400 F 1 UNK -0.1644 4 F2 -3.5700 -2.0390 -7.4410 F 1 UNK -0.1644 5 C1 -0.3790 -3.9930 -4.7080 C.ar 1 UNK 0.0282 6 N -1.5160 -3.3330 -4.8570 N.ar 1 UNK -0.2510 7 C2 -2.1460 -3.2930 -6.0160 C.ar 1 UNK 0.1435 8 C3 -1.6420 -3.9530 -7.1190 C.ar 1 UNK -0.0317 9 C4 -0.4540 -4.6610 -7.0020 C.ar 1 UNK -0.0584 10 C5 0.1860 -4.6800 -5.7750 C.ar 1 UNK -0.0436 11 H 0.0927 -3.9975 -3.7901 H 1 UNK 0.0829 12 H1 -2.1431 -3.9202 -8.0206 H 1 UNK 0.0638 13 H2 -0.0567 -5.1622 -7.8119 H 1 UNK 0.0619 14 H3 1.0707 -5.1974 -5.6544 H 1 UNK 0.0633 @BOND 1 4 1 1 2 8 9 ar 3 8 7 ar 4 9 10 ar 5 1 7 1 6 1 2 1 7 1 3 1 8 7 6 ar 9 10 5 ar 10 6 5 ar 11 5 11 1 12 8 12 1 13 9 13 1 14 10 14 1 @MOLECULE FDBF07431 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2380 -4.0050 -3.4990 O.3 1 UNK -0.4796 2 C -0.3970 -3.2840 -2.4410 C.3 1 UNK 0.0804 3 C1 -0.3790 -3.9930 -4.7080 C.ar 1 UNK 0.2144 4 N -1.5160 -3.3330 -4.8570 N.ar 1 UNK -0.2213 5 C2 -2.1460 -3.2930 -6.0160 C.ar 1 UNK 0.0314 6 C3 -1.6420 -3.9530 -7.1190 C.ar 1 UNK -0.0434 7 C4 -0.4540 -4.6610 -7.0020 C.ar 1 UNK -0.0553 8 C5 0.1860 -4.6800 -5.7750 C.ar 1 UNK -0.0000 9 H 0.1866 -3.3726 -1.5486 H 1 UNK 0.0660 10 H1 -1.3733 -3.6873 -2.2703 H 1 UNK 0.0660 11 H2 -0.4798 -2.2522 -2.7120 H 1 UNK 0.0660 12 H3 -3.0267 -2.7615 -6.0989 H 1 UNK 0.0831 13 H4 -2.1431 -3.9202 -8.0206 H 1 UNK 0.0633 14 H5 -0.0567 -5.1622 -7.8119 H 1 UNK 0.0620 15 H6 1.0707 -5.1974 -5.6544 H 1 UNK 0.0671 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 5 4 ar 5 8 3 ar 6 4 3 ar 7 3 1 1 8 1 2 1 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 FDBF07432 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2380 -4.0050 -3.4990 O.2 1 UNK -0.2734 2 C -3.4350 -2.5220 -6.1350 C.3 1 UNK 0.4321 3 F -4.5110 -3.3640 -5.8360 F 1 UNK -0.1646 4 F1 -3.4200 -1.4470 -5.2400 F 1 UNK -0.1646 5 F2 -3.5700 -2.0390 -7.4410 F 1 UNK -0.1646 6 C1 -0.3790 -3.9930 -4.7080 C.2 1 UNK 0.2404 7 N -1.5160 -3.3330 -4.8570 N.am 1 UNK -0.1762 8 C2 -2.1460 -3.2930 -6.0160 C.2 1 UNK 0.1360 9 C3 -1.6420 -3.9530 -7.1190 C.2 1 UNK -0.0375 10 C4 -0.4540 -4.6610 -7.0020 C.2 1 UNK -0.0735 11 C5 0.1860 -4.6800 -5.7750 C.3 1 UNK 0.0445 12 H -2.1431 -3.9202 -8.0206 H 1 UNK 0.0633 13 H1 -0.0567 -5.1622 -7.8119 H 1 UNK 0.0577 14 H2 1.1645 -4.2742 -5.9259 H 1 UNK 0.0402 15 H3 0.1336 -5.7058 -5.4752 H 1 UNK 0.0402 @BOND 1 5 2 1 2 9 10 2 3 9 8 1 4 10 11 1 5 2 8 1 6 2 3 1 7 2 4 1 8 8 7 2 9 11 6 1 10 7 6 1 11 6 1 2 12 9 12 1 13 10 13 1 14 11 14 1 15 11 15 1 @MOLECULE FDBF07433 25 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0120 -2.7780 -0.0130 C.ar 1 UNK -0.0554 2 C1 0.4270 -3.4090 -1.1850 C.ar 1 UNK -0.0103 3 C2 1.5980 -4.1400 -1.1950 C.ar 1 UNK -0.0554 4 C3 2.3540 -4.2550 -0.0430 C.ar 1 UNK -0.0614 5 C4 1.9450 -3.6360 1.1250 C.ar 1 UNK -0.0617 6 C5 0.7790 -2.8980 1.1450 C.ar 1 UNK -0.0614 7 O 0.2380 -4.0050 -3.4990 O.3 1 UNK -0.4716 8 C6 -0.3970 -3.2840 -2.4410 C.3 1 UNK 0.1163 9 C7 -0.3790 -3.9930 -4.7080 C.ar 1 UNK 0.2150 10 N -1.5160 -3.3330 -4.8570 N.ar 1 UNK -0.2213 11 C8 -2.1460 -3.2930 -6.0160 C.ar 1 UNK 0.0314 12 C9 -1.6420 -3.9530 -7.1190 C.ar 1 UNK -0.0434 13 C10 -0.4540 -4.6610 -7.0020 C.ar 1 UNK -0.0553 14 C11 0.1860 -4.6800 -5.7750 C.ar 1 UNK -0.0000 15 H -0.8590 -2.2246 -0.0028 H 1 UNK 0.0621 16 H1 1.9097 -4.6015 -2.0639 H 1 UNK 0.0621 17 H2 3.2272 -4.8049 -0.0544 H 1 UNK 0.0618 18 H3 2.5126 -3.7263 1.9822 H 1 UNK 0.0618 19 H4 0.4752 -2.4355 2.0161 H 1 UNK 0.0618 20 H5 -1.3729 -3.6878 -2.2694 H 1 UNK 0.0748 21 H6 -0.4814 -2.2523 -2.7119 H 1 UNK 0.0748 22 H7 -3.0267 -2.7615 -6.0989 H 1 UNK 0.0831 23 H8 -2.1431 -3.9202 -8.0206 H 1 UNK 0.0633 24 H9 -0.0567 -5.1622 -7.8119 H 1 UNK 0.0620 25 H10 1.0707 -5.1974 -5.6544 H 1 UNK 0.0671 @BOND 1 12 13 ar 2 12 11 ar 3 13 14 ar 4 11 10 ar 5 14 9 ar 6 10 9 ar 7 9 7 1 8 7 8 1 9 8 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 1 15 1 17 3 16 1 18 4 17 1 19 5 18 1 20 6 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 FDBF07434 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.2380 -4.0050 -3.4990 O.3 1 UNK -0.4796 2 C -0.3970 -3.2840 -2.4410 C.3 1 UNK 0.0804 3 C1 -3.4350 -2.5220 -6.1350 C.3 1 UNK 0.4343 4 F -4.5110 -3.3640 -5.8360 F 1 UNK -0.1644 5 F1 -3.4200 -1.4470 -5.2400 F 1 UNK -0.1644 6 F2 -3.5700 -2.0390 -7.4410 F 1 UNK -0.1644 7 C2 -0.3790 -3.9930 -4.7080 C.ar 1 UNK 0.2149 8 N -1.5160 -3.3330 -4.8570 N.ar 1 UNK -0.2089 9 C3 -2.1460 -3.2930 -6.0160 C.ar 1 UNK 0.1473 10 C4 -1.6420 -3.9530 -7.1190 C.ar 1 UNK -0.0314 11 C5 -0.4540 -4.6610 -7.0020 C.ar 1 UNK -0.0548 12 C6 0.1860 -4.6800 -5.7750 C.ar 1 UNK -0.0000 13 H 0.1866 -3.3726 -1.5486 H 1 UNK 0.0660 14 H1 -1.3733 -3.6873 -2.2703 H 1 UNK 0.0660 15 H2 -0.4798 -2.2522 -2.7120 H 1 UNK 0.0660 16 H3 -2.1431 -3.9202 -8.0206 H 1 UNK 0.0638 17 H4 -0.0567 -5.1622 -7.8119 H 1 UNK 0.0620 18 H5 1.0707 -5.1974 -5.6544 H 1 UNK 0.0671 @BOND 1 6 3 1 2 10 11 ar 3 10 9 ar 4 11 12 ar 5 3 9 1 6 3 4 1 7 3 5 1 8 9 8 ar 9 12 7 ar 10 8 7 ar 11 7 1 1 12 1 2 1 13 2 13 1 14 2 14 1 15 2 15 1 16 10 16 1 17 11 17 1 18 12 18 1 @MOLECULE FDBF07435 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0216 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0240 3 N 0.7120 -0.4900 1.1920 N.4 1 UNK 0.2350 4 C2 0.7190 -1.9580 1.2440 C.3 1 UNK -0.0319 5 C3 1.4550 -2.5100 0.0210 C.3 1 UNK -0.0123 6 C4 0.7530 -2.0280 -1.2520 C.3 1 UNK -0.0432 7 C5 0.7170 -0.4970 -1.2580 C.3 1 UNK -0.0097 8 C6 0.1360 0.0770 2.4180 C.3 1 UNK -0.0429 9 H -0.5363 1.8801 -0.8571 H 1 UNK 0.0284 10 H1 0.9848 1.8965 0.0026 H 1 UNK 0.0284 11 H2 -0.5201 1.8712 0.8901 H 1 UNK 0.0284 12 H3 -1.0015 -0.3754 0.0103 H 1 UNK 0.0848 13 H4 1.6802 -0.1762 1.1254 H 1 UNK 0.2033 14 H5 1.2162 -2.2807 2.1348 H 1 UNK 0.0814 15 H6 -0.2883 -2.3189 1.2461 H 1 UNK 0.0814 16 H7 2.4666 -2.1615 0.0252 H 1 UNK 0.0317 17 H8 1.4484 -3.5796 0.0511 H 1 UNK 0.0317 18 H9 1.2887 -2.3768 -2.1101 H 1 UNK 0.0269 19 H10 -0.2456 -2.4113 -1.2790 H 1 UNK 0.0269 20 H11 0.1908 -0.1551 -2.1247 H 1 UNK 0.0320 21 H12 1.7162 -0.1146 -1.2765 H 1 UNK 0.0320 22 H13 -0.8823 -0.2377 2.5123 H 1 UNK 0.0778 23 H14 0.1763 1.1452 2.3701 H 1 UNK 0.0778 24 H15 0.6943 -0.2634 3.2649 H 1 UNK 0.0778 @BOND 1 7 6 1 2 7 2 1 3 6 5 1 4 2 1 1 5 2 3 1 6 5 4 1 7 3 4 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 23 8 23 1 24 8 24 1 @MOLECULE FDBF07436 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9480 0.3000 3.7790 C.3 1 UNK 0.0820 2 O -3.3550 -0.0490 3.8580 O.3 1 UNK -0.4645 3 C1 -4.0370 0.3980 4.9310 C.2 1 UNK 0.3390 4 O1 -3.4710 1.0610 5.7770 O.2 1 UNK -0.2450 5 C2 -5.4710 0.0820 5.0780 C.ar 1 UNK 0.0604 6 C3 -6.1800 0.5440 6.1890 C.ar 1 UNK -0.0280 7 C4 -7.5220 0.2490 6.3190 C.ar 1 UNK 0.0600 8 C5 -8.1630 -0.5130 5.3540 C.ar 1 UNK 0.0593 9 C6 -7.4630 -0.9780 4.2530 C.ar 1 UNK -0.0412 10 C7 -6.1230 -0.6850 4.1100 C.ar 1 UNK -0.0463 11 Cl -9.8500 -0.8860 5.5270 Cl 1 UNK -0.0820 12 Cl1 -8.4080 0.8290 7.6950 Cl 1 UNK -0.0820 13 H -1.5276 -0.1134 2.8861 H 1 UNK 0.0661 14 H1 -1.4343 -0.0943 4.6308 H 1 UNK 0.0661 15 H2 -1.8451 1.3649 3.7619 H 1 UNK 0.0661 16 H3 -5.7015 1.1048 6.9112 H 1 UNK 0.0641 17 H4 -7.9452 -1.5449 3.5381 H 1 UNK 0.0633 18 H5 -5.6029 -1.0320 3.2890 H 1 UNK 0.0626 @BOND 1 1 2 1 2 2 3 1 3 10 9 ar 4 10 5 ar 5 9 8 ar 6 3 5 1 7 3 4 2 8 5 6 ar 9 8 11 1 10 8 7 ar 11 6 7 ar 12 7 12 1 13 1 13 1 14 1 14 1 15 1 15 1 16 6 16 1 17 9 17 1 18 10 18 1 @MOLECULE FDBF07437 27 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3470 -0.2910 2.5020 C.3 1 UNK -0.0245 2 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0216 3 C2 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0238 4 N 0.7120 -0.4900 1.1920 N.4 1 UNK 0.2370 5 C3 0.7190 -1.9580 1.2440 C.3 1 UNK -0.0317 6 C4 1.4550 -2.5100 0.0210 C.3 1 UNK -0.0123 7 C5 0.7530 -2.0280 -1.2520 C.3 1 UNK -0.0432 8 C6 0.7170 -0.4970 -1.2580 C.3 1 UNK -0.0097 9 C7 0.1360 0.0770 2.4180 C.3 1 UNK -0.0346 10 H -1.7669 0.1221 3.3953 H 1 UNK 0.0281 11 H1 -1.4498 -1.3559 2.5188 H 1 UNK 0.0281 12 H2 -1.8612 0.1036 1.6506 H 1 UNK 0.0281 13 H3 -0.5363 1.8801 -0.8571 H 1 UNK 0.0284 14 H4 0.9848 1.8965 0.0026 H 1 UNK 0.0284 15 H5 -0.5201 1.8712 0.8901 H 1 UNK 0.0284 16 H6 -1.0015 -0.3754 0.0103 H 1 UNK 0.0848 17 H7 1.6802 -0.1762 1.1254 H 1 UNK 0.2036 18 H8 1.2162 -2.2807 2.1348 H 1 UNK 0.0814 19 H9 -0.2883 -2.3189 1.2461 H 1 UNK 0.0814 20 H10 2.4666 -2.1615 0.0252 H 1 UNK 0.0317 21 H11 1.4484 -3.5796 0.0511 H 1 UNK 0.0317 22 H12 1.2887 -2.3768 -2.1101 H 1 UNK 0.0269 23 H13 -0.2456 -2.4113 -1.2790 H 1 UNK 0.0269 24 H14 0.1908 -0.1551 -2.1247 H 1 UNK 0.0320 25 H15 1.7162 -0.1146 -1.2765 H 1 UNK 0.0320 26 H16 0.2389 1.1419 2.4011 H 1 UNK 0.0812 27 H17 0.6503 -0.3174 3.2694 H 1 UNK 0.0812 @BOND 1 8 7 1 2 8 3 1 3 7 6 1 4 3 2 1 5 3 4 1 6 6 5 1 7 4 5 1 8 4 9 1 9 9 1 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 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 FDBF07438 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0216 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0255 3 N 0.7120 -0.4900 1.1920 N.4 1 UNK 0.2290 4 C2 0.7190 -1.9580 1.2440 C.3 1 UNK -0.0334 5 C3 1.4550 -2.5100 0.0210 C.3 1 UNK -0.0124 6 C4 0.7530 -2.0280 -1.2520 C.3 1 UNK -0.0432 7 C5 0.7170 -0.4970 -1.2580 C.3 1 UNK -0.0098 8 H -0.5188 1.8712 0.8908 H 1 UNK 0.0284 9 H1 -0.5376 1.8801 -0.8563 H 1 UNK 0.0284 10 H2 0.9848 1.8965 0.0011 H 1 UNK 0.0284 11 H3 -1.0015 -0.3754 0.0103 H 1 UNK 0.0848 12 H4 0.2485 -0.1298 2.0262 H 1 UNK 0.2016 13 H5 1.6774 -0.1638 1.1477 H 1 UNK 0.2016 14 H6 -0.2882 -2.3193 1.2469 H 1 UNK 0.0814 15 H7 1.2170 -2.2803 2.1346 H 1 UNK 0.0814 16 H8 1.4461 -3.5795 0.0510 H 1 UNK 0.0317 17 H9 2.4674 -2.1637 0.0252 H 1 UNK 0.0317 18 H10 -0.2463 -2.4096 -1.2760 H 1 UNK 0.0269 19 H11 1.2858 -2.3785 -2.1112 H 1 UNK 0.0269 20 H12 1.7167 -0.1159 -1.2742 H 1 UNK 0.0320 21 H13 0.1930 -0.1538 -2.1255 H 1 UNK 0.0320 @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 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 FDBF07440 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.4460 -3.4910 6.2200 C.3 1 UNK 0.0754 2 O -4.4780 -2.6410 6.8370 O.3 1 UNK -0.3898 3 C1 -4.9680 -3.8760 4.8190 C.3 1 UNK 0.0699 4 O1 -4.7690 -2.6940 4.0410 O.3 1 UNK -0.3925 5 C2 -6.7820 -2.7510 6.1170 C.3 1 UNK -0.0368 6 H -5.5716 -4.3751 6.8095 H 1 UNK 0.0613 7 H1 -4.3641 -1.8395 6.3027 H 1 UNK 0.2099 8 H2 -4.0460 -4.4140 4.8922 H 1 UNK 0.0583 9 H3 -5.7049 -4.4926 4.3481 H 1 UNK 0.0583 10 H4 -4.1010 -2.1348 4.4676 H 1 UNK 0.2095 11 H5 -6.6556 -1.8671 5.5274 H 1 UNK 0.0255 12 H6 -7.1168 -2.4813 7.0968 H 1 UNK 0.0255 13 H7 -7.5075 -3.3873 5.6548 H 1 UNK 0.0255 @BOND 1 4 3 1 2 3 1 1 3 5 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 FDBF07441 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4460 -2.3610 0.4350 C.3 1 UNK 0.0762 2 O -0.0430 -3.1890 1.5130 O.3 1 UNK -0.3745 3 C1 -1.2290 -3.8290 0.9930 C.3 1 UNK 0.0762 4 C2 -0.8720 -4.2020 -0.4640 C.3 1 UNK 0.1064 5 C3 0.2550 -3.2140 -0.8380 C.3 1 UNK 0.1064 6 O1 -2.0010 -4.0220 -1.3210 O.3 1 UNK -0.3869 7 O2 -0.1420 -2.3910 -1.9370 O.3 1 UNK -0.3869 8 H 1.4799 -2.1264 0.5795 H 1 UNK 0.0586 9 H1 -0.0733 -1.4273 0.3763 H 1 UNK 0.0586 10 H2 -2.0609 -3.1565 1.0166 H 1 UNK 0.0586 11 H3 -1.5118 -4.6843 1.5705 H 1 UNK 0.0586 12 H4 -0.5758 -5.2251 -0.5663 H 1 UNK 0.0643 13 H5 1.1532 -3.7106 -1.1404 H 1 UNK 0.0643 14 H6 -2.3081 -3.1037 -1.2627 H 1 UNK 0.2100 15 H7 -0.9573 -1.9177 -1.7085 H 1 UNK 0.2100 @BOND 1 1 2 1 2 1 5 1 3 2 3 1 4 3 4 1 5 4 5 1 6 4 6 1 7 5 7 1 8 1 8 1 9 1 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 FDBF07442 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C -6.8470 -3.7130 6.7410 C.3 1 UNK -0.0368 2 C1 -5.3400 -3.8970 6.5480 C.3 1 UNK 0.0754 3 O -4.9050 -5.0530 7.2650 O.3 1 UNK -0.3898 4 C2 -5.0350 -4.0750 5.0590 C.3 1 UNK 0.0699 5 O1 -5.8110 -5.1560 4.5400 O.3 1 UNK -0.3925 6 H -7.1723 -2.8468 6.2036 H 1 UNK 0.0255 7 H1 -7.0606 -3.5880 7.7820 H 1 UNK 0.0255 8 H2 -7.3617 -4.5756 6.3724 H 1 UNK 0.0255 9 H3 -4.8253 -3.0346 6.9172 H 1 UNK 0.0613 10 H4 -5.3713 -5.8352 6.9308 H 1 UNK 0.2099 11 H5 -5.2809 -3.1754 4.5345 H 1 UNK 0.0583 12 H6 -3.9945 -4.2893 4.9312 H 1 UNK 0.0583 13 H7 -6.7543 -4.9617 4.6559 H 1 UNK 0.2095 @BOND 1 5 4 1 2 4 2 1 3 2 1 1 4 2 3 1 5 1 6 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 5 13 1 @MOLECULE FDBF07443 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3120 -2.6260 -1.0680 C.2 1 UNK 0.2430 2 C1 -2.3230 -3.7360 -2.0310 C.ar 1 UNK 0.0647 3 C2 -3.5330 -4.4430 -2.0050 C.ar 1 UNK 0.1248 4 S -4.4730 -3.5840 -0.7730 S.O2 1 UNK 0.1027 5 N -3.3590 -2.4140 -0.3410 N.2 1 UNK -0.0905 6 O -4.6280 -4.4590 0.3360 O.2 1 UNK -0.1462 7 O1 -5.5490 -2.9300 -1.4310 O.2 1 UNK -0.1462 8 C3 -3.7630 -5.5180 -2.8140 C.ar 1 UNK -0.0341 9 C4 -2.7760 -5.9390 -3.6930 C.ar 1 UNK -0.0599 10 C5 -1.5690 -5.2640 -3.7370 C.ar 1 UNK -0.0609 11 C6 -1.3330 -4.1800 -2.9220 C.ar 1 UNK -0.0476 12 C7 -1.2930 -0.7750 0.0100 C.3 1 UNK 0.0805 13 O2 -1.2240 -1.8320 -0.9490 O.2 1 UNK -0.4783 14 H -4.6665 -6.0150 -2.7719 H 1 UNK 0.0637 15 H1 -2.9408 -6.7499 -4.3097 H 1 UNK 0.0618 16 H2 -0.8346 -5.5779 -4.3906 H 1 UNK 0.0618 17 H3 -0.4248 -3.6918 -2.9661 H 1 UNK 0.0626 18 H4 -0.3740 -0.2270 0.0035 H 1 UNK 0.0660 19 H5 -1.4556 -1.1871 0.9840 H 1 UNK 0.0660 20 H6 -2.1010 -0.1194 -0.2393 H 1 UNK 0.0660 @BOND 1 10 9 ar 2 10 11 ar 3 9 8 ar 4 11 2 ar 5 8 3 ar 6 2 3 ar 7 2 1 1 8 3 4 1 9 7 4 2 10 1 13 1 11 1 5 2 12 13 12 1 13 4 5 1 14 4 6 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 12 20 1 @MOLECULE FDBF07444 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.3120 -2.6260 -1.0680 C.2 1 UNK 0.0584 2 C1 -2.3230 -3.7360 -2.0310 C.ar 1 UNK 0.0214 3 C2 -3.5330 -4.4430 -2.0050 C.ar 1 UNK 0.1211 4 S -4.4730 -3.5840 -0.7730 S.O2 1 UNK 0.0993 5 N -3.3590 -2.4140 -0.3410 N.2 1 UNK -0.1363 6 O -4.6280 -4.4590 0.3360 O.2 1 UNK -0.1463 7 O1 -5.5490 -2.9300 -1.4310 O.2 1 UNK -0.1463 8 C3 -3.7630 -5.5180 -2.8140 C.ar 1 UNK -0.0342 9 C4 -2.7760 -5.9390 -3.6930 C.ar 1 UNK -0.0599 10 C5 -1.5690 -5.2640 -3.7370 C.ar 1 UNK -0.0610 11 C6 -1.3330 -4.1800 -2.9220 C.ar 1 UNK -0.0512 12 H -1.4792 -2.0239 -0.9736 H 1 UNK 0.0852 13 H1 -4.6665 -6.0150 -2.7719 H 1 UNK 0.0637 14 H2 -2.9408 -6.7499 -4.3097 H 1 UNK 0.0618 15 H3 -0.8346 -5.5779 -4.3906 H 1 UNK 0.0618 16 H4 -0.4248 -3.6918 -2.9661 H 1 UNK 0.0624 @BOND 1 1 2 1 2 1 5 2 3 2 3 ar 4 2 11 ar 5 3 4 1 6 3 8 ar 7 4 5 1 8 4 6 2 9 4 7 2 10 8 9 ar 11 9 10 ar 12 10 11 ar 13 1 12 1 14 8 13 1 15 9 14 1 16 10 15 1 17 11 16 1 @MOLECULE FDBF07445 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2560 -2.8050 -1.6770 C.3 1 UNK 0.0145 2 N 0.8490 -1.9580 -1.2220 N.am 1 UNK -0.2563 3 C1 1.9730 -2.5200 -0.7340 C.2 1 UNK 0.4870 4 O 2.0380 -3.7250 -0.5940 O.2 1 UNK -0.1977 5 N1 3.0240 -1.7450 -0.4000 N.am 1 UNK -0.0736 6 C2 4.3420 -2.0580 -0.5490 C.2 1 UNK 0.2699 7 N2 5.0560 -1.0570 -0.1160 N.2 1 UNK -0.1960 8 C3 4.2430 -0.0860 0.3270 C.2 1 UNK 0.0968 9 C4 2.9710 -0.4910 0.1610 C.2 1 UNK 0.1942 10 C5 -0.0760 -3.1240 -3.1620 C.3 1 UNK -0.0493 11 H -0.2624 -3.7154 -1.1149 H 1 UNK 0.0461 12 H1 -1.1828 -2.2901 -1.5326 H 1 UNK 0.0461 13 H2 0.7708 -0.9779 -1.2726 H 1 UNK 0.1548 14 H3 4.7123 -2.9389 -0.9388 H 1 UNK 0.1618 15 H4 4.5423 0.8171 0.7267 H 1 UNK 0.0892 16 H5 2.1196 0.0377 0.4073 H 1 UNK 0.1392 17 H6 0.8508 -3.6389 -3.3064 H 1 UNK 0.0245 18 H7 -0.0696 -2.2136 -3.7242 H 1 UNK 0.0245 19 H8 -0.8833 -3.7427 -3.4943 H 1 UNK 0.0245 @BOND 1 10 1 1 2 1 2 1 3 2 3 am 4 3 4 2 5 3 5 am 6 6 5 1 7 6 7 2 8 5 9 1 9 7 8 1 10 9 8 2 11 1 11 1 12 1 12 1 13 2 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 FDBF07446 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7340 -0.4990 -1.2980 C.3 1 UNK 0.0089 2 C1 -0.2560 -2.8050 -1.6770 C.3 1 UNK 0.0173 3 N 0.8490 -1.9580 -1.2220 N.am 1 UNK -0.2458 4 C2 1.9730 -2.5200 -0.7340 C.2 1 UNK 0.4893 5 O 2.0380 -3.7250 -0.5940 O.2 1 UNK -0.1975 6 N1 3.0240 -1.7450 -0.4000 N.am 1 UNK -0.0735 7 C3 4.3420 -2.0580 -0.5490 C.2 1 UNK 0.2699 8 N2 5.0560 -1.0570 -0.1160 N.2 1 UNK -0.1960 9 C4 4.2430 -0.0860 0.3270 C.2 1 UNK 0.0968 10 C5 2.9710 -0.4910 0.1610 C.2 1 UNK 0.1942 11 C6 -0.0760 -3.1240 -3.1620 C.3 1 UNK -0.0491 12 H -0.2191 -0.2372 -1.7078 H 1 UNK 0.0430 13 H1 1.5102 -0.1122 -1.9248 H 1 UNK 0.0430 14 H2 0.8270 -0.0823 -0.3169 H 1 UNK 0.0430 15 H3 -0.2624 -3.7154 -1.1149 H 1 UNK 0.0464 16 H4 -1.1828 -2.2901 -1.5326 H 1 UNK 0.0464 17 H5 4.7123 -2.9389 -0.9388 H 1 UNK 0.1618 18 H6 4.5423 0.8171 0.7267 H 1 UNK 0.0892 19 H7 2.1196 0.0377 0.4073 H 1 UNK 0.1392 20 H8 0.8508 -3.6389 -3.3064 H 1 UNK 0.0245 21 H9 -0.0696 -2.2136 -3.7242 H 1 UNK 0.0245 22 H10 -0.8833 -3.7427 -3.4943 H 1 UNK 0.0245 @BOND 1 11 2 1 2 2 3 1 3 1 3 1 4 3 4 am 5 4 5 2 6 4 6 am 7 7 6 1 8 7 8 2 9 6 10 1 10 8 9 1 11 10 9 2 12 1 12 1 13 1 13 1 14 1 14 1 15 2 15 1 16 2 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 FDBF07447 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0850 1.5060 0.0280 C.3 1 UNK -0.0502 2 C1 -0.0210 -0.0220 -0.0020 C.3 1 UNK 0.0591 3 C2 0.3420 -0.7380 1.2810 C.2 1 UNK 0.2261 4 N 1.1950 -1.7430 0.9990 N.am 1 UNK -0.2554 5 C3 1.4900 -1.8680 -0.3010 C.2 1 UNK 0.2261 6 C4 0.7640 -0.7940 -1.0810 C.3 1 UNK 0.0591 7 C5 -0.7900 -0.7920 -1.0770 C.3 1 UNK -0.0237 8 O 2.2220 -2.7080 -0.7770 O.2 1 UNK -0.2748 9 O1 -0.0580 -0.4470 2.3880 O.2 1 UNK -0.2748 10 C6 1.5200 -0.0870 -2.2080 C.3 1 UNK -0.0502 11 H 0.5081 1.8719 0.8400 H 1 UNK 0.0240 12 H1 -1.1001 1.8180 0.1588 H 1 UNK 0.0240 13 H2 0.2923 1.8970 -0.8938 H 1 UNK 0.0240 14 H3 1.5695 -2.3351 1.6906 H 1 UNK 0.1575 15 H4 -1.3263 -0.2607 -1.8353 H 1 UNK 0.0286 16 H5 -1.5477 -1.5475 -1.0706 H 1 UNK 0.0286 17 H6 2.5733 -0.1895 -2.0500 H 1 UNK 0.0240 18 H7 1.2598 0.9509 -2.2157 H 1 UNK 0.0240 19 H8 1.2555 -0.5280 -3.1463 H 1 UNK 0.0240 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 2 7 1 5 3 4 am 6 3 9 2 7 4 5 am 8 5 6 1 9 5 8 2 10 6 7 1 11 6 10 1 12 1 11 1 13 1 12 1 14 1 13 1 15 4 14 1 16 7 15 1 17 7 16 1 18 10 17 1 19 10 18 1 20 10 19 1 @MOLECULE FDBF07448 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9980 -6.0670 -0.0110 C.2 1 UNK 0.3081 2 N -0.9540 -6.8470 -0.0200 N.2 1 UNK -0.0994 3 N1 -3.2640 -6.6110 -0.0070 N.pl3 1 UNK -0.2466 4 C1 -1.4980 -1.8470 0.0060 C.ar 1 UNK -0.0617 5 C2 -2.7750 -2.3940 0.0160 C.ar 1 UNK -0.0610 6 C3 -2.9410 -3.7610 0.0050 C.ar 1 UNK -0.0469 7 C4 -1.8240 -4.5980 -0.0040 C.ar 1 UNK 0.0647 8 C5 -0.5420 -4.0450 -0.0080 C.ar 1 UNK -0.0469 9 C6 -0.3840 -2.6770 -0.0030 C.ar 1 UNK -0.0610 10 H -1.0700 -7.8246 -0.0247 H 1 UNK 0.3633 11 H1 -3.3797 -7.5887 -0.0117 H 1 UNK 0.2884 12 H2 -4.0528 -6.0220 0.0005 H 1 UNK 0.2884 13 H3 -1.3767 -0.8222 0.0053 H 1 UNK 0.0618 14 H4 -3.6005 -1.7749 0.0317 H 1 UNK 0.0618 15 H5 -3.8901 -4.1661 0.0034 H 1 UNK 0.0626 16 H6 0.2862 -4.6607 -0.0147 H 1 UNK 0.0626 17 H7 0.5634 -2.2678 -0.0059 H 1 UNK 0.0618 @BOND 1 2 1 2 2 1 3 1 3 1 7 1 4 8 7 ar 5 8 9 ar 6 7 6 ar 7 9 4 ar 8 6 5 ar 9 4 5 ar 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 8 16 1 17 9 17 1 @MOLECULE FDBF07449 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4170 2.0550 -0.0000 C.3 1 UNK 0.0868 2 O 1.3970 3.4840 0.0070 O.3 1 UNK -0.4922 3 C1 2.5990 4.1170 -0.0010 C.ar 1 UNK 0.1205 4 C2 2.6510 5.5050 0.0060 C.ar 1 UNK -0.0199 5 C3 3.8680 6.1510 0.0030 C.ar 1 UNK -0.0583 6 C4 5.0500 5.4080 -0.0180 C.ar 1 UNK -0.0615 7 C5 4.9940 4.0140 -0.0300 C.ar 1 UNK -0.0583 8 C6 3.7730 3.3750 -0.0220 C.ar 1 UNK -0.0199 9 C7 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0307 10 H 1.9338 1.7010 0.8675 H 1 UNK 0.0694 11 H1 1.9190 1.7091 -0.8793 H 1 UNK 0.0694 12 H2 1.7767 6.0533 0.0135 H 1 UNK 0.0654 13 H3 3.9059 7.1822 0.0163 H 1 UNK 0.0619 14 H4 5.9631 5.8889 -0.0246 H 1 UNK 0.0618 15 H5 5.8659 3.4620 -0.0448 H 1 UNK 0.0619 16 H6 3.7309 2.3439 -0.0316 H 1 UNK 0.0654 17 H7 -0.5205 1.8722 0.8895 H 1 UNK 0.0262 18 H8 -0.0050 0.4561 0.0052 H 1 UNK 0.0262 19 H9 -0.5355 1.8798 -0.8577 H 1 UNK 0.0262 @BOND 1 7 8 ar 2 7 6 ar 3 8 3 ar 4 6 5 ar 5 3 4 ar 6 3 2 1 7 1 2 1 8 1 9 1 9 5 4 ar 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 9 17 1 18 9 18 1 19 9 19 1 @MOLECULE FDBF07450 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9980 -6.0670 -0.0110 C.2 1 UNK 0.3081 2 N -0.9540 -6.8470 -0.0200 N.2 1 UNK -0.0994 3 N1 -3.2640 -6.6110 -0.0070 N.pl3 1 UNK -0.2466 4 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0788 5 O -1.3390 -0.4990 0.0120 O.3 1 UNK -0.4951 6 C2 -1.4980 -1.8470 0.0060 C.ar 1 UNK 0.1201 7 C3 -2.7750 -2.3940 0.0160 C.ar 1 UNK -0.0191 8 C4 -2.9410 -3.7610 0.0050 C.ar 1 UNK -0.0434 9 C5 -1.8240 -4.5980 -0.0040 C.ar 1 UNK 0.0649 10 C6 -0.5420 -4.0450 -0.0080 C.ar 1 UNK -0.0434 11 C7 -0.3840 -2.6770 -0.0030 C.ar 1 UNK -0.0191 12 H -1.0700 -7.8246 -0.0247 H 1 UNK 0.3633 13 H1 -3.3797 -7.5887 -0.0117 H 1 UNK 0.2884 14 H2 -4.0528 -6.0220 0.0005 H 1 UNK 0.2884 15 H3 -0.0127 1.0659 0.0081 H 1 UNK 0.0660 16 H4 0.5029 -0.3488 -0.8784 H 1 UNK 0.0660 17 H5 0.5195 -0.3586 0.8688 H 1 UNK 0.0660 18 H6 -3.6005 -1.7749 0.0317 H 1 UNK 0.0654 19 H7 -3.8901 -4.1661 0.0034 H 1 UNK 0.0627 20 H8 0.2862 -4.6607 -0.0147 H 1 UNK 0.0627 21 H9 0.5634 -2.2678 -0.0059 H 1 UNK 0.0654 @BOND 1 2 1 2 2 1 3 1 3 1 9 1 4 10 9 ar 5 10 11 ar 6 9 8 ar 7 11 6 ar 8 4 5 1 9 8 7 ar 10 6 5 1 11 6 7 ar 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 7 18 1 19 8 19 1 20 10 20 1 21 11 21 1 @MOLECULE FDBF07451 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4170 2.0550 -0.0000 C.3 1 UNK -0.0622 2 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0215 3 C2 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0893 4 O -1.3390 -0.4990 0.0120 O.3 1 UNK -0.4920 5 C3 -1.4980 -1.8470 0.0060 C.ar 1 UNK 0.1205 6 C4 -2.7750 -2.3940 0.0160 C.ar 1 UNK -0.0199 7 C5 -2.9410 -3.7610 0.0050 C.ar 1 UNK -0.0583 8 C6 -1.8240 -4.5980 -0.0040 C.ar 1 UNK -0.0615 9 C7 -0.5420 -4.0450 -0.0080 C.ar 1 UNK -0.0583 10 C8 -0.3840 -2.6770 -0.0030 C.ar 1 UNK -0.0199 11 H 1.4030 3.1249 0.0056 H 1 UNK 0.0231 12 H1 1.9183 1.7094 -0.8799 H 1 UNK 0.0231 13 H2 1.9337 1.7005 0.8673 H 1 UNK 0.0231 14 H3 -0.5358 1.8803 -0.8573 H 1 UNK 0.0295 15 H4 -0.5207 1.8716 0.8896 H 1 UNK 0.0295 16 H5 0.5194 -0.3581 0.8691 H 1 UNK 0.0696 17 H6 0.5031 -0.3492 -0.8781 H 1 UNK 0.0696 18 H7 -3.6005 -1.7749 0.0317 H 1 UNK 0.0654 19 H8 -3.8901 -4.1661 0.0034 H 1 UNK 0.0619 20 H9 -1.9454 -5.6228 -0.0077 H 1 UNK 0.0618 21 H10 0.2862 -4.6607 -0.0147 H 1 UNK 0.0619 22 H11 0.5634 -2.2678 -0.0059 H 1 UNK 0.0654 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 10 5 ar 5 1 2 1 6 3 2 1 7 3 4 1 8 7 6 ar 9 5 4 1 10 5 6 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 3 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF07452 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.9980 -6.0670 -0.0110 C.2 1 UNK 0.3081 2 N -0.9540 -6.8470 -0.0200 N.2 1 UNK -0.0994 3 N1 -3.2640 -6.6110 -0.0070 N.pl3 1 UNK -0.2466 4 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0307 5 C2 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0868 6 O -1.3390 -0.4990 0.0120 O.3 1 UNK -0.4922 7 C3 -1.4980 -1.8470 0.0060 C.ar 1 UNK 0.1205 8 C4 -2.7750 -2.3940 0.0160 C.ar 1 UNK -0.0191 9 C5 -2.9410 -3.7610 0.0050 C.ar 1 UNK -0.0434 10 C6 -1.8240 -4.5980 -0.0040 C.ar 1 UNK 0.0649 11 C7 -0.5420 -4.0450 -0.0080 C.ar 1 UNK -0.0434 12 C8 -0.3840 -2.6770 -0.0030 C.ar 1 UNK -0.0191 13 H -1.0700 -7.8246 -0.0247 H 1 UNK 0.3633 14 H1 -3.3797 -7.5887 -0.0117 H 1 UNK 0.2884 15 H2 -4.0528 -6.0220 0.0005 H 1 UNK 0.2884 16 H3 0.9848 1.8965 0.0025 H 1 UNK 0.0262 17 H4 -0.5201 1.8712 0.8901 H 1 UNK 0.0262 18 H5 -0.5364 1.8801 -0.8571 H 1 UNK 0.0262 19 H6 0.5194 -0.3581 0.8691 H 1 UNK 0.0694 20 H7 0.5031 -0.3492 -0.8781 H 1 UNK 0.0694 21 H8 -3.6005 -1.7749 0.0317 H 1 UNK 0.0654 22 H9 -3.8901 -4.1661 0.0034 H 1 UNK 0.0627 23 H10 0.2862 -4.6607 -0.0147 H 1 UNK 0.0627 24 H11 0.5634 -2.2678 -0.0059 H 1 UNK 0.0654 @BOND 1 2 1 2 2 1 3 1 3 1 10 1 4 11 10 ar 5 11 12 ar 6 10 9 ar 7 12 7 ar 8 5 4 1 9 5 6 1 10 9 8 ar 11 7 6 1 12 7 8 ar 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 5 20 1 21 8 21 1 22 9 22 1 23 11 23 1 24 12 24 1 @MOLECULE FDBF07453 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4170 2.0550 -0.0000 C.3 1 UNK 0.0463 2 O 1.3970 3.4840 0.0070 O.3 1 UNK -0.3949 3 C1 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0064 4 C2 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0463 5 O1 -1.3390 -0.4990 0.0120 O.3 1 UNK -0.3949 6 H 1.9338 1.7010 0.8675 H 1 UNK 0.0558 7 H1 1.9190 1.7091 -0.8793 H 1 UNK 0.0558 8 H2 0.9418 3.7971 0.8043 H 1 UNK 0.2094 9 H3 -0.5358 1.8803 -0.8573 H 1 UNK 0.0309 10 H4 -0.5207 1.8716 0.8896 H 1 UNK 0.0309 11 H5 0.5194 -0.3581 0.8691 H 1 UNK 0.0558 12 H6 0.5031 -0.3492 -0.8781 H 1 UNK 0.0558 13 H7 -1.7932 -0.1860 0.8099 H 1 UNK 0.2094 @BOND 1 1 2 1 2 1 3 1 3 4 3 1 4 4 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 5 13 1 @MOLECULE FDBF07454 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -7.1220 -2.7860 1.1430 C.3 1 UNK -0.0436 2 N -7.8170 -2.6380 2.4290 N.4 1 UNK 0.2287 3 C1 -8.0470 -1.2210 2.7430 C.3 1 UNK -0.0436 4 C2 -9.0780 -3.3900 2.4360 C.3 1 UNK -0.0436 5 H -6.9672 -3.8249 0.9387 H 1 UNK 0.0777 6 H1 -6.1767 -2.2869 1.1889 H 1 UNK 0.0777 7 H2 -7.7159 -2.3541 0.3648 H 1 UNK 0.0777 8 H3 -7.2166 -3.0270 3.1561 H 1 UNK 0.2025 9 H4 -8.6758 -0.7872 1.9938 H 1 UNK 0.0777 10 H5 -7.1104 -0.7041 2.7656 H 1 UNK 0.0777 11 H6 -8.5222 -1.1399 3.6982 H 1 UNK 0.0777 12 H7 -9.7289 -3.0019 1.6806 H 1 UNK 0.0777 13 H8 -9.5455 -3.2935 3.3936 H 1 UNK 0.0777 14 H9 -8.8786 -4.4226 2.2389 H 1 UNK 0.0777 @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 3 10 1 10 3 11 1 11 4 12 1 12 4 13 1 13 4 14 1 @MOLECULE FDBF07455 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3260 1.3010 -0.0550 C.3 1 UNK -0.0622 2 C1 0.2150 -0.2230 -0.1190 C.3 1 UNK -0.0213 3 C2 -1.2580 -0.6310 -0.0550 C.3 1 UNK 0.0938 4 O -1.3610 -2.0550 -0.1150 O.3 1 UNK -0.4505 5 C3 -2.6030 -2.5820 -0.0690 C.2 1 UNK 0.3977 6 N -3.6370 -1.8020 0.0250 N.am 1 UNK -0.2950 7 O1 -2.7710 -3.9210 -0.1210 O.2 1 UNK -0.2267 8 H 1.3564 1.5858 -0.0998 H 1 UNK 0.0231 9 H1 -0.1014 1.6516 0.8611 H 1 UNK 0.0231 10 H2 -0.1994 1.7319 -0.8816 H 1 UNK 0.0231 11 H3 0.7405 -0.6538 0.7076 H 1 UNK 0.0295 12 H4 0.6422 -0.5732 -1.0354 H 1 UNK 0.0295 13 H5 -1.7836 -0.2003 -0.8815 H 1 UNK 0.0698 14 H6 -1.6856 -0.2808 0.8612 H 1 UNK 0.0698 15 H7 -4.5425 -2.1869 0.0585 H 1 UNK 0.1482 16 H8 -3.5154 -0.8258 0.0628 H 1 UNK 0.1482 @BOND 1 7 5 2 2 2 1 1 3 2 3 1 4 4 5 1 5 4 3 1 6 5 6 am 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 6 15 1 15 6 16 1 @MOLECULE FDBF07456 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -5.7110 -2.2040 1.2560 C.3 1 UNK -0.0245 2 C1 -7.1220 -2.7860 1.1430 C.3 1 UNK -0.0353 3 N -7.8170 -2.6380 2.4290 N.4 1 UNK 0.2307 4 C2 -8.0470 -1.2210 2.7430 C.3 1 UNK -0.0434 5 C3 -9.0780 -3.3900 2.4360 C.3 1 UNK -0.0434 6 H -5.2047 -2.3117 0.3195 H 1 UNK 0.0281 7 H1 -5.1694 -2.7268 2.0165 H 1 UNK 0.0281 8 H2 -5.7724 -1.1667 1.5110 H 1 UNK 0.0281 9 H3 -7.0606 -3.8234 0.8880 H 1 UNK 0.0811 10 H4 -7.6637 -2.2634 0.3825 H 1 UNK 0.0811 11 H5 -7.2166 -3.0270 3.1561 H 1 UNK 0.2028 12 H6 -8.6758 -0.7872 1.9938 H 1 UNK 0.0777 13 H7 -7.1104 -0.7041 2.7656 H 1 UNK 0.0777 14 H8 -8.5222 -1.1399 3.6982 H 1 UNK 0.0777 15 H9 -9.7289 -3.0019 1.6806 H 1 UNK 0.0777 16 H10 -9.5455 -3.2935 3.3936 H 1 UNK 0.0777 17 H11 -8.8786 -4.4226 2.2389 H 1 UNK 0.0777 @BOND 1 2 1 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 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 FDBF07457 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3260 1.3010 -0.0550 C.3 1 UNK -0.0622 2 C1 0.2150 -0.2230 -0.1190 C.3 1 UNK -0.0213 3 C2 -1.2580 -0.6310 -0.0550 C.3 1 UNK 0.0938 4 O -1.3610 -2.0550 -0.1150 O.3 1 UNK -0.4504 5 C3 -2.6030 -2.5820 -0.0690 C.2 1 UNK 0.4000 6 N -3.6370 -1.8020 0.0250 N.am 1 UNK -0.2842 7 O1 -2.7710 -3.9210 -0.1210 O.2 1 UNK -0.2265 8 C4 -4.9870 -2.3580 -0.0830 C.3 1 UNK 0.0032 9 H 1.3564 1.5858 -0.0998 H 1 UNK 0.0231 10 H1 -0.1014 1.6516 0.8611 H 1 UNK 0.0231 11 H2 -0.1994 1.7319 -0.8816 H 1 UNK 0.0231 12 H3 0.7405 -0.6538 0.7076 H 1 UNK 0.0295 13 H4 0.6422 -0.5732 -1.0354 H 1 UNK 0.0295 14 H5 -1.7836 -0.2003 -0.8815 H 1 UNK 0.0698 15 H6 -1.6856 -0.2808 0.8612 H 1 UNK 0.0698 16 H7 -3.5130 -0.8360 0.1690 H 1 UNK 0.1517 17 H8 -4.9261 -3.4151 -0.2367 H 1 UNK 0.0427 18 H9 -5.4938 -1.9060 -0.9099 H 1 UNK 0.0427 19 H10 -5.5278 -2.1593 0.8187 H 1 UNK 0.0427 @BOND 1 7 5 2 2 2 1 1 3 2 3 1 4 4 5 1 5 4 3 1 6 8 6 1 7 5 6 am 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 FDBF07458 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3610 -2.0550 -0.1150 O.co2 1 UNK -0.5318 2 C -2.6030 -2.5820 -0.0690 C.2 1 UNK 0.1249 3 N -3.6370 -1.8020 0.0250 N.am 1 UNK -0.3311 4 O1 -2.7710 -3.9210 -0.1210 O.co2 1 UNK -0.5318 5 C1 -4.9870 -2.3580 -0.0830 C.3 1 UNK 0.0099 6 C2 -5.7110 -2.2040 1.2560 C.3 1 UNK -0.0403 7 C3 -7.1220 -2.7860 1.1430 C.3 1 UNK -0.0639 8 H -3.5130 -0.8360 0.1690 H 1 UNK 0.1471 9 H1 -4.9261 -3.3953 -0.3382 H 1 UNK 0.0461 10 H2 -5.5283 -1.8347 -0.8433 H 1 UNK 0.0461 11 H3 -5.7724 -1.1666 1.5110 H 1 UNK 0.0278 12 H4 -5.1694 -2.7268 2.0165 H 1 UNK 0.0278 13 H5 -7.6636 -2.2632 0.3825 H 1 UNK 0.0230 14 H6 -7.6283 -2.6783 2.0795 H 1 UNK 0.0230 15 H7 -7.0606 -3.8234 0.8880 H 1 UNK 0.0230 @BOND 1 4 2 ar 2 1 2 ar 3 5 3 1 4 5 6 1 5 2 3 am 6 7 6 1 7 3 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBF07459 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.9870 -2.3580 -0.0830 C.3 1 UNK -0.0605 2 C1 -5.7110 -2.2040 1.2560 C.3 1 UNK -0.0154 3 C2 -7.1220 -2.7860 1.1430 C.3 1 UNK -0.0327 4 N -7.8170 -2.6380 2.4290 N.4 1 UNK 0.2309 5 C3 -8.0470 -1.2210 2.7430 C.3 1 UNK -0.0433 6 C4 -9.0780 -3.3900 2.4360 C.3 1 UNK -0.0433 7 H -4.0005 -1.9511 -0.0040 H 1 UNK 0.0232 8 H1 -5.5286 -1.8352 -0.8435 H 1 UNK 0.0232 9 H2 -4.9255 -3.3954 -0.3380 H 1 UNK 0.0232 10 H3 -5.7724 -1.1666 1.5110 H 1 UNK 0.0314 11 H4 -5.1694 -2.7268 2.0165 H 1 UNK 0.0314 12 H5 -7.0606 -3.8234 0.8880 H 1 UNK 0.0814 13 H6 -7.6637 -2.2634 0.3825 H 1 UNK 0.0814 14 H7 -7.2166 -3.0270 3.1561 H 1 UNK 0.2028 15 H8 -8.6758 -0.7872 1.9938 H 1 UNK 0.0777 16 H9 -7.1104 -0.7041 2.7656 H 1 UNK 0.0777 17 H10 -8.5222 -1.1399 3.6982 H 1 UNK 0.0777 18 H11 -9.7289 -3.0019 1.6806 H 1 UNK 0.0777 19 H12 -9.5455 -3.2935 3.3936 H 1 UNK 0.0777 20 H13 -8.8786 -4.4226 2.2389 H 1 UNK 0.0777 @BOND 1 1 2 1 2 3 2 1 3 3 4 1 4 4 6 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 5 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 6 20 1 @MOLECULE FDBF07460 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2580 -0.6310 -0.0550 C.3 1 UNK 0.0833 2 O -1.3610 -2.0550 -0.1150 O.3 1 UNK -0.4537 3 C1 -2.6030 -2.5820 -0.0690 C.2 1 UNK 0.4000 4 N -3.6370 -1.8020 0.0250 N.am 1 UNK -0.2811 5 O1 -2.7710 -3.9210 -0.1210 O.2 1 UNK -0.2265 6 C2 -4.9870 -2.3580 -0.0830 C.3 1 UNK 0.0145 7 C3 -5.7110 -2.2040 1.2560 C.3 1 UNK -0.0401 8 C4 -7.1220 -2.7860 1.1430 C.3 1 UNK -0.0639 9 H -0.2277 -0.3457 -0.1002 H 1 UNK 0.0661 10 H1 -1.6852 -0.2808 0.8614 H 1 UNK 0.0661 11 H2 -1.7839 -0.2002 -0.8813 H 1 UNK 0.0661 12 H3 -3.5130 -0.8360 0.1690 H 1 UNK 0.1520 13 H4 -4.9261 -3.3953 -0.3382 H 1 UNK 0.0463 14 H5 -5.5283 -1.8347 -0.8433 H 1 UNK 0.0463 15 H6 -5.7724 -1.1666 1.5110 H 1 UNK 0.0278 16 H7 -5.1694 -2.7268 2.0165 H 1 UNK 0.0278 17 H8 -7.6636 -2.2632 0.3825 H 1 UNK 0.0230 18 H9 -7.6283 -2.6783 2.0795 H 1 UNK 0.0230 19 H10 -7.0606 -3.8234 0.8880 H 1 UNK 0.0230 @BOND 1 5 3 2 2 2 3 1 3 2 1 1 4 6 4 1 5 6 7 1 6 3 4 am 7 8 7 1 8 1 9 1 9 1 10 1 10 1 11 1 11 4 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 FDBF07461 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3620 -0.6310 -1.4750 C.3 1 UNK -0.0246 2 C1 -0.4110 1.4210 -0.2760 C.3 1 UNK -0.0652 3 C2 -0.2860 -0.1020 -0.1940 C.3 1 UNK -0.0535 4 C3 0.4870 -2.1530 -1.3930 C.3 1 UNK 0.0847 5 O 1.4220 -2.5410 -0.3580 O.3 1 UNK -0.3486 6 C4 1.9110 -3.8300 -0.7680 C.3 1 UNK 0.1487 7 O1 1.7670 -3.9470 -2.1890 O.3 1 UNK -0.3515 8 C5 1.1680 -2.7240 -2.6620 C.3 1 UNK 0.0766 9 H -0.2445 -0.3679 -2.3163 H 1 UNK 0.0291 10 H1 1.3345 -0.1991 -1.5870 H 1 UNK 0.0291 11 H2 -0.8642 1.7904 0.6201 H 1 UNK 0.0230 12 H3 -1.0176 1.6843 -1.1172 H 1 UNK 0.0230 13 H4 0.5614 1.8532 -0.3882 H 1 UNK 0.0230 14 H5 0.3205 -0.3652 0.6473 H 1 UNK 0.0263 15 H6 -1.2586 -0.5339 -0.0820 H 1 UNK 0.0263 16 H7 -0.5097 -2.5092 -1.2363 H 1 UNK 0.0620 17 H8 2.9431 -3.9245 -0.5020 H 1 UNK 0.0871 18 H9 1.3535 -4.6025 -0.2809 H 1 UNK 0.0871 19 H10 0.4482 -2.9203 -3.4289 H 1 UNK 0.0586 20 H11 1.8754 -2.0506 -3.0990 H 1 UNK 0.0586 @BOND 1 8 7 1 2 8 4 1 3 7 6 1 4 1 4 1 5 1 3 1 6 4 5 1 7 6 5 1 8 2 3 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 4 16 1 17 6 17 1 18 6 18 1 19 8 19 1 20 8 20 1 @MOLECULE FDBF07462 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.3620 -0.6310 -1.4750 C.3 1 UNK -0.0246 2 C1 -0.4110 1.4210 -0.2760 C.3 1 UNK -0.0652 3 C2 -0.2860 -0.1020 -0.1940 C.3 1 UNK -0.0535 4 C3 1.1020 -4.9300 -0.0760 C.3 1 UNK -0.0136 5 C4 0.4870 -2.1530 -1.3930 C.3 1 UNK 0.0850 6 O 1.4220 -2.5410 -0.3580 O.3 1 UNK -0.3461 7 C5 1.9110 -3.8300 -0.7680 C.3 1 UNK 0.1569 8 O1 1.7670 -3.9470 -2.1890 O.3 1 UNK -0.3490 9 C6 1.1680 -2.7240 -2.6620 C.3 1 UNK 0.0769 10 H -0.2445 -0.3679 -2.3163 H 1 UNK 0.0291 11 H1 1.3345 -0.1991 -1.5870 H 1 UNK 0.0291 12 H2 -0.8642 1.7904 0.6201 H 1 UNK 0.0230 13 H3 -1.0176 1.6843 -1.1172 H 1 UNK 0.0230 14 H4 0.5614 1.8532 -0.3882 H 1 UNK 0.0230 15 H5 0.3205 -0.3652 0.6473 H 1 UNK 0.0263 16 H6 -1.2586 -0.5339 -0.0820 H 1 UNK 0.0263 17 H7 1.4674 -5.8879 -0.3824 H 1 UNK 0.0278 18 H8 0.0709 -4.8383 -0.3467 H 1 UNK 0.0278 19 H9 1.2022 -4.8327 0.9848 H 1 UNK 0.0278 20 H10 -0.5097 -2.5092 -1.2363 H 1 UNK 0.0620 21 H11 2.9412 -3.9320 -0.4974 H 1 UNK 0.0907 22 H12 0.4482 -2.9203 -3.4289 H 1 UNK 0.0587 23 H13 1.8754 -2.0506 -3.0990 H 1 UNK 0.0587 @BOND 1 9 8 1 2 9 5 1 3 8 7 1 4 1 5 1 5 1 3 1 6 5 6 1 7 7 6 1 8 7 4 1 9 2 3 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 4 19 1 20 5 20 1 21 7 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF07463 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK 0.1388 2 N -1.4130 -1.9980 0.0050 N.am 1 UNK -0.1238 3 C1 -1.3930 -2.6800 1.1850 C.2 1 UNK 0.2636 4 N1 -1.3800 -3.9850 1.2560 N.2 1 UNK -0.1935 5 C2 -1.3740 -4.7560 0.1420 C.ar 1 UNK 0.0867 6 C3 -1.3890 -4.1310 -1.1250 C.ar 1 UNK 0.1156 7 C4 -1.4100 -2.6630 -1.1740 C.2 1 UNK 0.4183 8 O -1.4230 -2.0660 -2.2350 O.2 1 UNK -0.2140 9 C5 -1.3840 -4.9070 -2.2840 C.ar 1 UNK -0.0296 10 C6 -1.3640 -6.2810 -2.1780 C.ar 1 UNK 0.0144 11 C7 -1.3490 -6.8930 -0.9300 C.ar 1 UNK -0.0466 12 C8 -1.3540 -6.1510 0.2170 C.ar 1 UNK -0.0342 13 I -1.3560 -7.4570 -3.9120 I 1 UNK -0.0438 14 H -1.4470 -0.1720 -0.9938 H 1 UNK 0.0988 15 H1 -0.5597 -0.1681 0.5114 H 1 UNK 0.0988 16 H2 -2.3068 -0.1920 0.5272 H 1 UNK 0.0988 17 H3 -1.3879 -2.1401 2.0645 H 1 UNK 0.1613 18 H4 -1.3952 -4.4565 -3.2124 H 1 UNK 0.0638 19 H5 -1.3339 -7.9231 -0.8691 H 1 UNK 0.0629 20 H6 -1.3430 -6.6196 1.1364 H 1 UNK 0.0639 @BOND 1 13 10 1 2 9 10 ar 3 9 6 ar 4 8 7 2 5 10 11 ar 6 7 6 1 7 7 2 am 8 6 5 ar 9 11 12 ar 10 2 1 1 11 2 3 1 12 5 12 ar 13 5 4 1 14 3 4 2 15 1 14 1 16 1 15 1 17 1 16 1 18 3 17 1 19 9 18 1 20 11 19 1 21 12 20 1 @MOLECULE FDBF07464 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.2770 -4.0880 0.0950 C.3 1 UNK 0.0008 2 S -1.8420 -0.6550 0.1470 S.3 1 UNK -0.0680 3 C1 -1.3790 -2.3540 0.0850 C.2 1 UNK 0.2717 4 N -0.1220 -2.6830 -0.0110 N.am 1 UNK -0.3094 5 O -2.3260 -3.3160 0.1370 O.2 1 UNK -0.2630 6 C2 -0.3650 1.6420 0.0790 C.3 1 UNK -0.0557 7 C3 -0.2100 0.1200 0.0420 C.3 1 UNK -0.0004 8 H 1.3393 -4.1658 -0.0071 H 1 UNK 0.0426 9 H1 -0.1981 -4.6531 -0.6795 H 1 UNK 0.0426 10 H2 -0.0186 -4.4717 1.0491 H 1 UNK 0.0426 11 H3 0.5595 -1.9872 -0.1548 H 1 UNK 0.1492 12 H4 0.5998 2.1004 0.0169 H 1 UNK 0.0238 13 H5 -0.8385 1.9301 0.9942 H 1 UNK 0.0238 14 H6 -0.9647 1.9597 -0.7483 H 1 UNK 0.0238 15 H7 0.3896 -0.1977 0.8693 H 1 UNK 0.0378 16 H8 0.2636 -0.1682 -0.8732 H 1 UNK 0.0378 @BOND 1 4 3 am 2 4 1 1 3 7 6 1 4 7 2 1 5 3 5 2 6 3 2 1 7 1 8 1 8 1 9 1 9 1 10 1 10 4 11 1 11 6 12 1 12 6 13 1 13 6 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF07465 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8460 -4.5590 -1.2460 C.3 1 UNK -0.0495 2 C1 0.2770 -4.0880 0.0950 C.3 1 UNK 0.0095 3 S -1.8420 -0.6550 0.1470 S.3 1 UNK -0.0680 4 C2 -1.3790 -2.3540 0.0850 C.2 1 UNK 0.2719 5 N -0.1220 -2.6830 -0.0110 N.am 1 UNK -0.3066 6 O -2.3260 -3.3160 0.1370 O.2 1 UNK -0.2630 7 C3 -0.3650 1.6420 0.0790 C.3 1 UNK -0.0557 8 C4 -0.2100 0.1200 0.0420 C.3 1 UNK -0.0004 9 H 1.1376 -5.5856 -1.1689 H 1 UNK 0.0245 10 H1 1.6983 -3.9642 -1.5005 H 1 UNK 0.0245 11 H2 0.0997 -4.4563 -2.0059 H 1 UNK 0.0245 12 H3 1.0232 -4.1906 0.8549 H 1 UNK 0.0459 13 H4 -0.5752 -4.6827 0.3497 H 1 UNK 0.0459 14 H5 0.5595 -1.9872 -0.1548 H 1 UNK 0.1495 15 H6 0.5998 2.1004 0.0169 H 1 UNK 0.0238 16 H7 -0.8385 1.9301 0.9942 H 1 UNK 0.0238 17 H8 -0.9647 1.9597 -0.7483 H 1 UNK 0.0238 18 H9 0.3896 -0.1977 0.8693 H 1 UNK 0.0378 19 H10 0.2636 -0.1682 -0.8732 H 1 UNK 0.0378 @BOND 1 1 2 1 2 5 4 am 3 5 2 1 4 8 7 1 5 8 3 1 6 4 6 2 7 4 3 1 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 7 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF07466 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0990 1.2670 -0.0600 C.ar 1 UNK -0.0614 2 C1 0.1460 -0.1130 0.0130 C.ar 1 UNK -0.0571 3 C2 1.2700 -0.7900 -0.4230 C.ar 1 UNK -0.0269 4 C3 2.3460 -0.0880 -0.9330 C.ar 1 UNK 0.0442 5 C4 2.2990 1.2930 -1.0070 C.ar 1 UNK -0.0431 6 C5 1.1750 1.9700 -0.5700 C.ar 1 UNK -0.0604 7 Cl 3.7570 -0.9380 -1.4820 Cl 1 UNK -0.0833 8 C6 1.3210 -2.2940 -0.3440 C.3 1 UNK -0.0030 9 C7 1.6180 -2.7190 1.0960 C.3 1 UNK 0.0482 10 O 0.5660 -2.2710 1.9520 O.3 1 UNK -0.3947 11 H -0.7395 1.7725 0.2663 H 1 UNK 0.0618 12 H1 -0.6576 -0.6375 0.3928 H 1 UNK 0.0621 13 H2 3.1021 1.8173 -1.3880 H 1 UNK 0.0632 14 H3 1.1393 2.9999 -0.6245 H 1 UNK 0.0618 15 H4 2.0919 -2.6592 -0.9900 H 1 UNK 0.0336 16 H5 0.3788 -2.6995 -0.6486 H 1 UNK 0.0336 17 H6 2.5438 -2.2854 1.4120 H 1 UNK 0.0560 18 H7 1.6879 -3.7856 1.1455 H 1 UNK 0.0560 19 H8 0.5024 -1.3041 1.9073 H 1 UNK 0.2094 @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 8 9 1 9 1 2 ar 10 9 10 1 11 1 11 1 12 2 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 8 16 1 17 9 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF07467 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9420 -2.0990 1.5470 C.3 1 UNK 0.0708 2 C1 4.2000 -2.4640 0.7560 C.3 1 UNK -0.0298 3 C2 3.9870 -3.0330 2.1600 C.3 1 UNK -0.0298 4 Cl 2.8320 -0.4250 2.2080 Cl 1 UNK -0.1155 5 C3 1.3210 -2.2940 -0.3440 C.3 1 UNK -0.0373 6 C4 1.6180 -2.7190 1.0960 C.3 1 UNK 0.0714 7 O 0.5660 -2.2710 1.9520 O.3 1 UNK -0.3903 8 H 4.9577 -1.7278 0.5863 H 1 UNK 0.0283 9 H1 4.3916 -2.8836 -0.2095 H 1 UNK 0.0283 10 H2 4.5958 -2.6948 2.9723 H 1 UNK 0.0283 11 H3 3.9680 -4.0156 2.5832 H 1 UNK 0.0283 12 H4 2.1093 -2.6298 -0.9848 H 1 UNK 0.0255 13 H5 1.2508 -1.2275 -0.3938 H 1 UNK 0.0255 14 H6 0.3953 -2.7276 -0.6601 H 1 UNK 0.0255 15 H7 1.6878 -3.7855 1.1461 H 1 UNK 0.0608 16 H8 0.5022 -1.3041 1.9071 H 1 UNK 0.2098 @BOND 1 5 6 1 2 2 1 1 3 2 3 1 4 6 1 1 5 6 7 1 6 1 3 1 7 1 4 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 5 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 7 16 1 @MOLECULE FDBF07468 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0990 1.2670 -0.0600 C.ar 1 UNK -0.0614 2 C1 0.1460 -0.1130 0.0130 C.ar 1 UNK -0.0571 3 C2 1.2700 -0.7900 -0.4230 C.ar 1 UNK -0.0266 4 C3 2.3460 -0.0880 -0.9330 C.ar 1 UNK 0.0442 5 C4 2.2990 1.2930 -1.0070 C.ar 1 UNK -0.0431 6 C5 1.1750 1.9700 -0.5700 C.ar 1 UNK -0.0604 7 Cl 3.7570 -0.9380 -1.4820 Cl 1 UNK -0.0833 8 C6 1.3210 -2.2940 -0.3440 C.3 1 UNK -0.0004 9 C7 1.6180 -2.7190 1.0960 C.3 1 UNK 0.0564 10 O 0.5660 -2.2710 1.9520 O.3 1 UNK -0.3917 11 C8 1.7190 -4.2440 1.1670 C.3 1 UNK -0.0386 12 H -0.7395 1.7725 0.2663 H 1 UNK 0.0618 13 H1 -0.6576 -0.6375 0.3928 H 1 UNK 0.0621 14 H2 3.1021 1.8173 -1.3880 H 1 UNK 0.0632 15 H3 1.1393 2.9999 -0.6245 H 1 UNK 0.0618 16 H4 2.0919 -2.6592 -0.9900 H 1 UNK 0.0338 17 H5 0.3788 -2.6995 -0.6486 H 1 UNK 0.0338 18 H6 2.5436 -2.2850 1.4120 H 1 UNK 0.0594 19 H7 -0.2733 -2.6642 1.6659 H 1 UNK 0.2098 20 H8 0.7934 -4.6778 0.8510 H 1 UNK 0.0255 21 H9 1.9269 -4.5412 2.1737 H 1 UNK 0.0255 22 H10 2.5074 -4.5795 0.5260 H 1 UNK 0.0255 @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 8 9 1 9 1 2 ar 10 9 11 1 11 9 10 1 12 1 12 1 13 2 13 1 14 5 14 1 15 6 15 1 16 8 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 FDBF07469 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9420 -2.0990 1.5470 C.3 1 UNK 0.0733 2 C1 4.2000 -2.4640 0.7560 C.3 1 UNK -0.0295 3 C2 3.9870 -3.0330 2.1600 C.3 1 UNK -0.0295 4 Cl 2.8320 -0.4250 2.2080 Cl 1 UNK -0.1152 5 C3 1.3210 -2.2940 -0.3440 C.3 1 UNK -0.0347 6 C4 1.6180 -2.7190 1.0960 C.3 1 UNK 0.0794 7 O 0.5660 -2.2710 1.9520 O.3 1 UNK -0.3874 8 C5 1.7190 -4.2440 1.1670 C.3 1 UNK -0.0347 9 H 4.9577 -1.7278 0.5863 H 1 UNK 0.0283 10 H1 4.3916 -2.8836 -0.2095 H 1 UNK 0.0283 11 H2 4.5958 -2.6948 2.9723 H 1 UNK 0.0283 12 H3 3.9680 -4.0156 2.5832 H 1 UNK 0.0283 13 H4 2.1093 -2.6298 -0.9848 H 1 UNK 0.0258 14 H5 1.2508 -1.2275 -0.3938 H 1 UNK 0.0258 15 H6 0.3953 -2.7276 -0.6601 H 1 UNK 0.0258 16 H7 -0.2733 -2.6642 1.6659 H 1 UNK 0.2102 17 H8 2.5071 -4.5795 0.5257 H 1 UNK 0.0258 18 H9 0.7932 -4.6778 0.8514 H 1 UNK 0.0258 19 H10 1.9273 -4.5412 2.1736 H 1 UNK 0.0258 @BOND 1 5 6 1 2 2 1 1 3 2 3 1 4 6 8 1 5 6 1 1 6 6 7 1 7 1 3 1 8 1 4 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 5 15 1 16 7 16 1 17 8 17 1 18 8 18 1 19 8 19 1 @MOLECULE FDBF07470 9 9 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9420 -2.0990 1.5470 C.3 1 UNK 0.0341 2 C1 4.2000 -2.4640 0.7560 C.3 1 UNK -0.0354 3 C2 3.9870 -3.0330 2.1600 C.3 1 UNK -0.0354 4 Cl 2.8320 -0.4250 2.2080 Cl 1 UNK -0.1218 5 H 1.8893 -2.1568 1.3645 H 1 UNK 0.0465 6 H1 4.9577 -1.7278 0.5863 H 1 UNK 0.0280 7 H2 4.3916 -2.8836 -0.2095 H 1 UNK 0.0280 8 H3 3.7662 -4.0721 2.2883 H 1 UNK 0.0280 9 H4 4.5547 -3.0416 3.0669 H 1 UNK 0.0280 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 3 1 5 1 5 1 6 2 6 1 7 2 7 1 8 3 8 1 9 3 9 1 @MOLECULE FDBF07472 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0470 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0388 3 N -1.3720 -0.5110 0.0120 N.am 1 UNK -0.1841 4 C2 -2.1970 -0.2020 1.0330 C.2 1 UNK 0.2252 5 O -1.8000 0.4970 1.9450 O.2 1 UNK -0.2772 6 O1 -1.8350 -1.3260 -1.0500 O.3 1 UNK -0.2807 7 C3 -1.6270 -2.7240 -0.8420 C.3 1 UNK 0.0624 8 H 0.9848 1.8965 0.0027 H 1 UNK 0.0246 9 H1 -0.5202 1.8712 0.8901 H 1 UNK 0.0246 10 H2 -0.5362 1.8801 -0.8572 H 1 UNK 0.0246 11 H3 0.5192 -0.3582 0.8692 H 1 UNK 0.0486 12 H4 0.5033 -0.3493 -0.8780 H 1 UNK 0.0486 13 H5 -3.1653 -0.5589 1.0402 H 1 UNK 0.1274 14 H6 -2.0012 -3.2693 -1.6831 H 1 UNK 0.0547 15 H7 -2.1436 -3.0338 0.0424 H 1 UNK 0.0547 16 H8 -0.5804 -2.9160 -0.7295 H 1 UNK 0.0547 @BOND 1 6 7 1 2 6 3 1 3 2 1 1 4 2 3 1 5 3 4 am 6 4 5 2 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 7 14 1 14 7 15 1 15 7 16 1 @MOLECULE FDBF07476 19 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0443 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0472 3 C2 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0443 4 N -1.3720 -0.5110 0.0120 N.am 1 UNK -0.1813 5 C3 -2.1970 -0.2020 1.0330 C.2 1 UNK 0.2254 6 O -1.8000 0.4970 1.9450 O.2 1 UNK -0.2772 7 O1 -1.8350 -1.3260 -1.0500 O.3 1 UNK -0.2804 8 C4 -1.6270 -2.7240 -0.8420 C.3 1 UNK 0.0624 9 H -0.5364 1.8801 -0.8570 H 1 UNK 0.0248 10 H1 0.9848 1.8965 0.0025 H 1 UNK 0.0248 11 H2 -0.5200 1.8712 0.8902 H 1 UNK 0.0248 12 H3 0.5033 -0.3491 -0.8781 H 1 UNK 0.0520 13 H4 0.2410 -0.1660 2.1223 H 1 UNK 0.0248 14 H5 1.7458 -0.1405 1.2346 H 1 UNK 0.0248 15 H6 0.7566 -1.5809 1.2360 H 1 UNK 0.0248 16 H7 -3.1653 -0.5589 1.0402 H 1 UNK 0.1274 17 H8 -2.0012 -3.2693 -1.6831 H 1 UNK 0.0547 18 H9 -2.1436 -3.0338 0.0424 H 1 UNK 0.0547 19 H10 -0.5804 -2.9160 -0.7295 H 1 UNK 0.0547 @BOND 1 7 8 1 2 7 4 1 3 2 1 1 4 2 4 1 5 2 3 1 6 4 5 am 7 5 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 3 15 1 15 5 16 1 16 8 17 1 17 8 18 1 18 8 19 1 @MOLECULE FDBF07479 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2550 1.6150 0.7480 C.3 1 UNK -0.0067 2 C1 0.0040 0.1940 0.3160 C.2 1 UNK 0.0980 3 O 1.2580 -0.2860 0.4080 O.2 1 UNK -0.4962 4 C2 1.4280 -1.7060 0.3590 C.3 1 UNK 0.0894 5 C3 0.6290 -2.2450 -0.8350 C.3 1 UNK -0.0146 6 C4 -0.8560 -1.9560 -0.5880 C.3 1 UNK -0.0213 7 C5 -1.0190 -0.5280 -0.1440 C.2 1 UNK -0.0099 8 C6 -2.3420 0.0880 -0.2170 C.2 1 UNK -0.0832 9 N -2.5090 1.3350 0.1660 N.pl3 1 UNK -0.3743 10 O1 -3.3960 -0.6240 -0.6800 O.3 1 UNK -0.8179 11 H 0.6582 2.0562 1.0891 H 1 UNK 0.0308 12 H1 -0.9725 1.6213 1.5418 H 1 UNK 0.0308 13 H2 -0.6346 2.1760 -0.0803 H 1 UNK 0.0308 14 H3 1.0658 -2.1454 1.2649 H 1 UNK 0.0696 15 H4 2.4641 -1.9501 0.2501 H 1 UNK 0.0696 16 H5 0.7822 -3.3000 -0.9266 H 1 UNK 0.0301 17 H6 0.9519 -1.7724 -1.7391 H 1 UNK 0.0301 18 H7 -1.2256 -2.6111 0.1731 H 1 UNK 0.0315 19 H8 -1.4066 -2.1148 -1.4916 H 1 UNK 0.0315 20 H9 -1.7428 1.8533 0.5028 H 1 UNK 0.1409 21 H10 -3.4003 1.7502 0.1159 H 1 UNK 0.1409 @BOND 1 1 2 1 2 2 3 2 3 2 7 0 4 3 4 1 5 4 5 1 6 5 6 1 7 6 7 1 8 7 8 2 9 8 9 1 10 8 10 0 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 6 19 1 20 9 20 1 21 9 21 1 @MOLECULE FDBF07480 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5310 -2.8330 2.2000 C.3 1 UNK 0.0833 2 O -0.2320 -2.0170 1.0370 O.3 1 UNK -0.4535 3 C1 0.3690 -2.6280 -0.0010 C.2 1 UNK 0.4043 4 O1 0.6360 -3.8120 0.0630 O.2 1 UNK -0.2261 5 N 0.6750 -1.9280 -1.1110 N.am 1 UNK -0.2512 6 C2 1.3000 -2.5640 -2.1900 C.ar 1 UNK 0.0364 7 C3 0.5390 -3.0610 -3.2400 C.ar 1 UNK -0.0404 8 C4 1.1600 -3.6820 -4.3060 C.ar 1 UNK -0.0600 9 C5 2.5350 -3.8210 -4.3230 C.ar 1 UNK -0.0616 10 C6 3.2950 -3.3320 -3.2760 C.ar 1 UNK -0.0600 11 C7 2.6820 -2.7040 -2.2100 C.ar 1 UNK -0.0404 12 H -1.0041 -2.2300 2.9467 H 1 UNK 0.0661 13 H1 0.3771 -3.2401 2.5930 H 1 UNK 0.0661 14 H2 -1.1864 -3.6302 1.9174 H 1 UNK 0.0661 15 H3 0.4589 -0.9689 -1.1631 H 1 UNK 0.1582 16 H4 -0.4885 -2.9665 -3.2238 H 1 UNK 0.0636 17 H5 0.5962 -4.0429 -5.0914 H 1 UNK 0.0618 18 H6 2.9954 -4.2905 -5.1184 H 1 UNK 0.0618 19 H7 4.3216 -3.4366 -3.2915 H 1 UNK 0.0618 20 H8 3.2497 -2.3391 -1.4292 H 1 UNK 0.0636 @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 3 am 9 3 4 2 10 3 2 1 11 2 1 1 12 1 12 1 13 1 13 1 14 1 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 FDBF07481 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5310 -2.8330 2.2000 C.3 1 UNK 0.0833 2 O -0.2320 -2.0170 1.0370 O.3 1 UNK -0.4523 3 C1 0.3690 -2.6280 -0.0010 C.2 1 UNK 0.4232 4 O1 0.6360 -3.8120 0.0630 O.2 1 UNK -0.2243 5 N 0.6750 -1.9280 -1.1110 N.am 1 UNK -0.1601 6 O2 0.3640 -0.5480 -1.1860 O.3 1 UNK -0.2805 7 C2 1.3640 0.3040 -0.6240 C.3 1 UNK 0.0623 8 H -1.0041 -2.2300 2.9467 H 1 UNK 0.0661 9 H1 0.3771 -3.2401 2.5930 H 1 UNK 0.0661 10 H2 -1.1864 -3.6302 1.9174 H 1 UNK 0.0661 11 H3 1.1146 -2.3756 -1.8697 H 1 UNK 0.1859 12 H4 1.0572 1.3247 -0.7187 H 1 UNK 0.0547 13 H5 2.2884 0.1598 -1.1433 H 1 UNK 0.0547 14 H6 1.4953 0.0655 0.4108 H 1 UNK 0.0547 @BOND 1 6 5 1 2 6 7 1 3 5 3 am 4 3 4 2 5 3 2 1 6 2 1 1 7 1 8 1 8 1 9 1 9 1 10 1 10 5 11 1 11 7 12 1 12 7 13 1 13 7 14 1 @MOLECULE FDBF07482 11 11 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4990 -3.3720 -4.4630 O.2 1 UNK -0.2699 2 C -2.8490 -3.3040 -4.6120 C.2 1 UNK 0.2758 3 N -3.7000 -2.8550 -3.7210 N.am 1 UNK -0.0899 4 N1 -4.9890 -2.9510 -4.2590 N.2 1 UNK -0.1388 5 C1 -4.8840 -3.4820 -5.5030 C.2 1 UNK 0.1774 6 C2 -3.5720 -3.7090 -5.7440 C.3 1 UNK 0.1085 7 H -3.4718 -2.5099 -2.8277 H 1 UNK 0.2255 8 H1 -5.8242 -2.6808 -3.8132 H 1 UNK 0.4838 9 H2 -5.6644 -3.6776 -6.1493 H 1 UNK 0.1350 10 H3 -3.2565 -3.1460 -6.5974 H 1 UNK 0.0463 11 H4 -3.4037 -4.7470 -5.9419 H 1 UNK 0.0463 @BOND 1 6 5 1 2 6 2 1 3 5 4 2 4 2 1 2 5 2 3 am 6 4 3 1 7 3 7 1 8 4 8 1 9 5 9 1 10 6 10 1 11 6 11 1 @MOLECULE FDBF07486 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5310 -2.8330 2.2000 C.3 1 UNK 0.0833 2 O -0.2320 -2.0170 1.0370 O.3 1 UNK -0.4535 3 C1 0.3690 -2.6280 -0.0010 C.2 1 UNK 0.4043 4 O1 0.6360 -3.8120 0.0630 O.2 1 UNK -0.2261 5 N 0.6750 -1.9280 -1.1110 N.am 1 UNK -0.2509 6 C2 1.3000 -2.5640 -2.1900 C.ar 1 UNK 0.0393 7 C3 0.5390 -3.0610 -3.2400 C.ar 1 UNK -0.0291 8 C4 1.1600 -3.6820 -4.3060 C.ar 1 UNK -0.0571 9 C5 2.5350 -3.8210 -4.3230 C.ar 1 UNK -0.0614 10 C6 3.2950 -3.3320 -3.2760 C.ar 1 UNK -0.0600 11 C7 2.6820 -2.7040 -2.2100 C.ar 1 UNK -0.0401 12 C8 -0.9600 -2.9100 -3.2230 C.3 1 UNK -0.0380 13 H -1.0041 -2.2300 2.9467 H 1 UNK 0.0661 14 H1 0.3771 -3.2401 2.5930 H 1 UNK 0.0661 15 H2 -1.1864 -3.6302 1.9174 H 1 UNK 0.0661 16 H3 0.4589 -0.9689 -1.1631 H 1 UNK 0.1582 17 H4 0.5962 -4.0429 -5.0914 H 1 UNK 0.0621 18 H5 2.9954 -4.2905 -5.1184 H 1 UNK 0.0618 19 H6 4.3216 -3.4366 -3.2915 H 1 UNK 0.0618 20 H7 3.2497 -2.3391 -1.4292 H 1 UNK 0.0636 21 H8 -1.3728 -3.3498 -4.1068 H 1 UNK 0.0278 22 H9 -1.2135 -1.8710 -3.1899 H 1 UNK 0.0278 23 H10 -1.3583 -3.4019 -2.3603 H 1 UNK 0.0278 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 10 11 ar 5 7 12 1 6 7 6 ar 7 11 6 ar 8 6 5 1 9 5 3 am 10 3 4 2 11 3 2 1 12 2 1 1 13 1 13 1 14 1 14 1 15 1 15 1 16 5 16 1 17 8 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 FDBF07489 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.5310 -2.8330 2.2000 C.3 1 UNK 0.0833 2 O -0.2320 -2.0170 1.0370 O.3 1 UNK -0.4535 3 C1 0.3690 -2.6280 -0.0010 C.2 1 UNK 0.4043 4 O1 0.6360 -3.8120 0.0630 O.2 1 UNK -0.2261 5 N 0.6750 -1.9280 -1.1110 N.am 1 UNK -0.2508 6 C2 1.3000 -2.5640 -2.1900 C.ar 1 UNK 0.0418 7 C3 0.5390 -3.0610 -3.2400 C.ar 1 UNK -0.0009 8 C4 1.1600 -3.6820 -4.3060 C.ar 1 UNK -0.0546 9 C5 2.5350 -3.8210 -4.3230 C.ar 1 UNK -0.0613 10 C6 3.2950 -3.3320 -3.2760 C.ar 1 UNK -0.0600 11 C7 2.6820 -2.7040 -2.2100 C.ar 1 UNK -0.0400 12 C8 -0.9600 -2.9100 -3.2230 C.3 1 UNK 0.0710 13 O2 -1.4990 -3.3720 -4.4630 O.3 1 UNK -0.3904 14 H -1.0041 -2.2300 2.9467 H 1 UNK 0.0661 15 H1 0.3771 -3.2401 2.5930 H 1 UNK 0.0661 16 H2 -1.1864 -3.6302 1.9174 H 1 UNK 0.0661 17 H3 0.4589 -0.9689 -1.1631 H 1 UNK 0.1582 18 H4 0.5962 -4.0429 -5.0914 H 1 UNK 0.0622 19 H5 2.9954 -4.2905 -5.1184 H 1 UNK 0.0618 20 H6 4.3216 -3.4366 -3.2915 H 1 UNK 0.0618 21 H7 3.2497 -2.3391 -1.4292 H 1 UNK 0.0636 22 H8 -1.3676 -3.4874 -2.4196 H 1 UNK 0.0608 23 H9 -1.2133 -1.8795 -3.0857 H 1 UNK 0.0608 24 H10 -1.2693 -4.3062 -4.5873 H 1 UNK 0.2098 @BOND 1 13 12 1 2 9 8 ar 3 9 10 ar 4 8 7 ar 5 10 11 ar 6 7 12 1 7 7 6 ar 8 11 6 ar 9 6 5 1 10 5 3 am 11 3 4 2 12 3 2 1 13 2 1 1 14 1 14 1 15 1 15 1 16 1 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 12 23 1 24 13 24 1 @MOLECULE FDBF07492 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1160 -0.4240 2.3940 O.2 1 UNK -0.2161 2 C 2.4870 -0.2260 0.4880 C.3 1 UNK -0.0441 3 C1 1.1000 -0.7450 0.2060 C.3 1 UNK 0.1244 4 C2 0.0760 -0.8140 1.0950 C.2 1 UNK 0.4152 5 N -0.9980 -1.3350 0.4480 N.am 1 UNK -0.0273 6 N1 -0.6210 -1.6030 -0.8740 N.2 1 UNK -0.0136 7 C3 0.6380 -1.2500 -1.0240 C.2 1 UNK 0.0875 8 C4 -2.3180 -1.5810 1.0330 C.3 1 UNK 0.1628 9 H 3.0802 -0.2928 -0.4000 H 1 UNK 0.0242 10 H1 2.9365 -0.8120 1.2622 H 1 UNK 0.0242 11 H2 2.4287 0.7952 0.8020 H 1 UNK 0.0242 12 H3 2.0764 -0.3521 0.3987 H 1 UNK 0.0502 13 H4 1.1903 -1.3296 -1.8922 H 1 UNK 0.0851 14 H5 -2.9659 -1.9962 0.2895 H 1 UNK 0.1011 15 H6 -2.7280 -0.6589 1.3886 H 1 UNK 0.1011 16 H7 -2.2245 -2.2677 1.8483 H 1 UNK 0.1011 @BOND 1 7 6 2 2 7 3 1 3 6 5 1 4 3 2 1 5 3 4 1 6 5 8 1 7 5 4 am 8 4 1 2 9 2 9 1 10 2 10 1 11 2 11 1 12 3 12 1 13 7 13 1 14 8 14 1 15 8 15 1 16 8 16 1 @MOLECULE FDBF07493 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.1160 -0.4240 2.3940 O.2 1 UNK -0.2161 2 C 2.4870 -0.2260 0.4880 C.3 1 UNK -0.0435 3 C1 1.1000 -0.7450 0.2060 C.3 1 UNK 0.1318 4 C2 0.0760 -0.8140 1.0950 C.2 1 UNK 0.4159 5 N -0.9980 -1.3350 0.4480 N.am 1 UNK -0.0267 6 N1 -0.6210 -1.6030 -0.8740 N.2 1 UNK -0.0052 7 C3 0.6380 -1.2500 -1.0240 C.2 1 UNK 0.1306 8 C4 -2.3180 -1.5810 1.0330 C.3 1 UNK 0.1628 9 C5 1.4320 -1.3640 -2.2720 C.ar 1 UNK 0.0028 10 C6 2.7490 -1.8150 -2.2240 C.ar 1 UNK -0.0527 11 C7 3.4810 -1.9250 -3.3890 C.ar 1 UNK -0.0611 12 C8 2.9130 -1.5780 -4.6010 C.ar 1 UNK -0.0617 13 C9 1.6070 -1.1250 -4.6540 C.ar 1 UNK -0.0611 14 C10 0.8640 -1.0160 -3.4960 C.ar 1 UNK -0.0527 15 H 3.0802 -0.2928 -0.4000 H 1 UNK 0.0242 16 H1 2.9365 -0.8120 1.2622 H 1 UNK 0.0242 17 H2 2.4287 0.7952 0.8020 H 1 UNK 0.0242 18 H3 2.0764 -0.3521 0.3987 H 1 UNK 0.0509 19 H4 -2.9659 -1.9962 0.2895 H 1 UNK 0.1011 20 H5 -2.7280 -0.6589 1.3886 H 1 UNK 0.1011 21 H6 -2.2245 -2.2677 1.8483 H 1 UNK 0.1011 22 H7 3.1767 -2.0664 -1.3191 H 1 UNK 0.0624 23 H8 4.4541 -2.2669 -3.3554 H 1 UNK 0.0618 24 H9 3.4653 -1.6572 -5.4691 H 1 UNK 0.0618 25 H10 1.1874 -0.8681 -5.5612 H 1 UNK 0.0618 26 H11 -0.1101 -0.6775 -3.5365 H 1 UNK 0.0624 @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 7 1 8 7 6 2 9 7 3 1 10 6 5 1 11 3 2 1 12 3 4 1 13 5 8 1 14 5 4 am 15 4 1 2 16 2 15 1 17 2 16 1 18 2 17 1 19 3 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 FDBF07498 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2130 -0.3740 -2.3810 O.2 1 UNK -0.2165 2 C -0.0150 1.4630 0.0080 C.3 1 UNK 0.1628 3 N 0.0220 -0.0010 -0.0000 N.am 1 UNK -0.0275 4 N1 0.1640 -0.8270 1.1220 N.2 1 UNK -0.0139 5 C1 0.1490 -2.0790 0.7180 C.2 1 UNK 0.0847 6 C2 0.0060 -2.0850 -0.6830 C.3 1 UNK 0.1160 7 C3 -0.0700 -0.7950 -1.0980 C.2 1 UNK 0.4124 8 H -0.1319 1.8223 -0.9931 H 1 UNK 0.1011 9 H1 0.8983 1.8406 0.4181 H 1 UNK 0.1011 10 H2 -0.8384 1.7957 0.6048 H 1 UNK 0.1011 11 H3 0.2282 -2.9117 1.3225 H 1 UNK 0.0848 12 H4 0.8510 -2.5629 -1.1330 H 1 UNK 0.0469 13 H5 -0.8755 -2.6212 -0.9663 H 1 UNK 0.0469 @BOND 1 1 7 2 2 7 6 1 3 7 3 am 4 6 5 1 5 3 2 1 6 3 4 1 7 5 4 2 8 2 8 1 9 2 9 1 10 2 10 1 11 5 11 1 12 6 12 1 13 6 13 1 @MOLECULE FDBF07500 23 24 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.2130 -0.3740 -2.3810 O.2 1 UNK -0.2164 2 C -0.0150 1.4630 0.0080 C.3 1 UNK 0.1628 3 N 0.0220 -0.0010 -0.0000 N.am 1 UNK -0.0269 4 N1 0.1640 -0.8270 1.1220 N.2 1 UNK -0.0055 5 C1 0.1490 -2.0790 0.7180 C.2 1 UNK 0.1278 6 C2 0.0060 -2.0850 -0.6830 C.3 1 UNK 0.1235 7 C3 -0.0700 -0.7950 -1.0980 C.2 1 UNK 0.4131 8 C4 0.2690 -3.2760 1.5870 C.ar 1 UNK 0.0026 9 C5 0.4060 -3.1290 2.9650 C.ar 1 UNK -0.0513 10 C6 0.5110 -4.2450 3.7690 C.ar 1 UNK -0.0428 11 C7 0.4930 -5.5100 3.2070 C.ar 1 UNK 0.0410 12 C8 0.3620 -5.6620 1.8370 C.ar 1 UNK -0.0428 13 C9 0.2500 -4.5520 1.0260 C.ar 1 UNK -0.0513 14 Cl 0.6330 -6.9110 4.2230 Cl 1 UNK -0.0835 15 H -0.1319 1.8223 -0.9931 H 1 UNK 0.1011 16 H1 0.8983 1.8406 0.4181 H 1 UNK 0.1011 17 H2 -0.8384 1.7957 0.6048 H 1 UNK 0.1011 18 H3 0.8510 -2.5629 -1.1330 H 1 UNK 0.0476 19 H4 -0.8755 -2.6212 -0.9663 H 1 UNK 0.0476 20 H5 0.4289 -2.1863 3.3842 H 1 UNK 0.0624 21 H6 0.6031 -4.1367 4.7912 H 1 UNK 0.0632 22 H7 0.3481 -6.6069 1.4222 H 1 UNK 0.0632 23 H8 0.1522 -4.6660 0.0050 H 1 UNK 0.0624 @BOND 1 1 7 2 2 7 6 1 3 7 3 am 4 6 5 1 5 3 2 1 6 3 4 1 7 5 4 2 8 5 8 1 9 13 8 ar 10 13 12 ar 11 8 9 ar 12 12 11 ar 13 9 10 ar 14 11 10 ar 15 11 14 1 16 2 15 1 17 2 16 1 18 2 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 FDBF07504 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7400 -1.5500 0.4600 C.ar 1 UNK 0.1436 2 N 6.6310 -1.4620 -0.5260 N.ar 1 UNK -0.2473 3 C1 7.9210 -1.4960 -0.2520 C.ar 1 UNK 0.0465 4 C2 8.3500 -1.6350 1.0590 C.ar 1 UNK 0.0457 5 N1 7.4710 -1.7290 2.0420 N.ar 1 UNK -0.2595 6 C3 6.1780 -1.6900 1.7790 C.ar 1 UNK 0.0580 7 C4 -0.2940 -2.4380 -1.3850 C.ar 1 UNK -0.0616 8 C5 0.0700 -3.3370 -0.4030 C.ar 1 UNK -0.0600 9 C6 1.3930 -3.4040 0.0250 C.ar 1 UNK -0.0405 10 C7 2.3530 -2.5530 -0.5520 C.ar 1 UNK 0.0337 11 C8 1.9670 -1.6500 -1.5440 C.ar 1 UNK -0.0405 12 C9 0.6500 -1.5990 -1.9530 C.ar 1 UNK -0.0600 13 N2 3.6550 -2.6080 -0.1430 N.am 1 UNK -0.2802 14 C10 4.2940 -1.5070 0.1590 C.2 1 UNK 0.2681 15 O 3.6310 -0.3290 0.1950 O.2 1 UNK -0.2681 16 H 8.6119 -1.4190 -1.0147 H 1 UNK 0.0845 17 H1 9.3601 -1.6652 1.2685 H 1 UNK 0.0845 18 H2 5.4920 -1.7628 2.5465 H 1 UNK 0.0853 19 H3 -1.2762 -2.3907 -1.6980 H 1 UNK 0.0618 20 H4 -0.6391 -3.9600 0.0143 H 1 UNK 0.0618 21 H5 1.6676 -4.0736 0.7607 H 1 UNK 0.0636 22 H6 2.6654 -1.0215 -1.9709 H 1 UNK 0.0636 23 H7 0.3667 -0.9312 -2.6870 H 1 UNK 0.0618 24 H8 4.1130 -3.4768 -0.0754 H 1 UNK 0.1552 @BOND 1 12 11 ar 2 12 7 ar 3 11 10 ar 4 7 8 ar 5 10 13 1 6 10 9 ar 7 2 3 ar 8 2 1 ar 9 8 9 ar 10 3 4 ar 11 13 14 am 12 14 15 2 13 14 1 1 14 1 6 ar 15 4 5 ar 16 6 5 ar 17 3 16 1 18 4 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 @MOLECULE FDBF07505 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1760 -1.7980 2.8990 C.3 1 UNK 0.4357 2 F 4.3610 -2.9150 2.6900 F 1 UNK -0.1644 3 F1 5.8510 -1.9340 4.1170 F 1 UNK -0.1644 4 F2 4.3860 -0.6430 2.9310 F 1 UNK -0.1644 5 C1 5.7400 -1.5500 0.4600 C.ar 1 UNK 0.0576 6 N 6.6310 -1.4620 -0.5260 N.ar 1 UNK -0.2597 7 C2 7.9210 -1.4960 -0.2520 C.ar 1 UNK 0.0457 8 C3 8.3500 -1.6350 1.0590 C.ar 1 UNK 0.0463 9 N1 7.4710 -1.7290 2.0420 N.ar 1 UNK -0.2480 10 C4 6.1780 -1.6900 1.7790 C.ar 1 UNK 0.1616 11 H 4.7301 -1.5149 0.2504 H 1 UNK 0.0851 12 H1 8.6119 -1.4190 -1.0147 H 1 UNK 0.0845 13 H2 9.3601 -1.6652 1.2685 H 1 UNK 0.0845 @BOND 1 6 7 ar 2 6 5 ar 3 7 8 ar 4 5 10 ar 5 8 9 ar 6 10 9 ar 7 10 1 1 8 2 1 1 9 1 4 1 10 1 3 1 11 5 11 1 12 7 12 1 13 8 13 1 @MOLECULE FDBF07506 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.1760 -1.7980 2.8990 C.3 1 UNK 0.4364 2 F 4.3610 -2.9150 2.6900 F 1 UNK -0.1643 3 F1 5.8510 -1.9340 4.1170 F 1 UNK -0.1643 4 F2 4.3860 -0.6430 2.9310 F 1 UNK -0.1643 5 C1 5.7400 -1.5500 0.4600 C.ar 1 UNK 0.1556 6 N 6.6310 -1.4620 -0.5260 N.ar 1 UNK -0.2468 7 C2 7.9210 -1.4960 -0.2520 C.ar 1 UNK 0.0466 8 C3 8.3500 -1.6350 1.0590 C.ar 1 UNK 0.0463 9 N1 7.4710 -1.7290 2.0420 N.ar 1 UNK -0.2474 10 C4 6.1780 -1.6900 1.7790 C.ar 1 UNK 0.1740 11 C5 -0.2940 -2.4380 -1.3850 C.ar 1 UNK -0.0616 12 C6 0.0700 -3.3370 -0.4030 C.ar 1 UNK -0.0600 13 C7 1.3930 -3.4040 0.0250 C.ar 1 UNK -0.0405 14 C8 2.3530 -2.5530 -0.5520 C.ar 1 UNK 0.0337 15 C9 1.9670 -1.6500 -1.5440 C.ar 1 UNK -0.0405 16 C10 0.6500 -1.5990 -1.9530 C.ar 1 UNK -0.0600 17 N2 3.6550 -2.6080 -0.1430 N.am 1 UNK -0.2802 18 C11 4.2940 -1.5070 0.1590 C.2 1 UNK 0.2686 19 O 3.6310 -0.3290 0.1950 O.2 1 UNK -0.2681 20 H 8.6119 -1.4190 -1.0147 H 1 UNK 0.0845 21 H1 9.3601 -1.6652 1.2685 H 1 UNK 0.0845 22 H2 -1.2762 -2.3907 -1.6980 H 1 UNK 0.0618 23 H3 -0.6391 -3.9600 0.0143 H 1 UNK 0.0618 24 H4 1.6676 -4.0736 0.7607 H 1 UNK 0.0636 25 H5 2.6654 -1.0215 -1.9709 H 1 UNK 0.0636 26 H6 0.3667 -0.9312 -2.6870 H 1 UNK 0.0618 27 H7 4.1130 -3.4768 -0.0754 H 1 UNK 0.1552 @BOND 1 16 15 ar 2 16 11 ar 3 15 14 ar 4 11 12 ar 5 14 17 1 6 14 13 ar 7 6 7 ar 8 6 5 ar 9 12 13 ar 10 7 8 ar 11 17 18 am 12 18 19 2 13 18 5 1 14 5 10 ar 15 8 9 ar 16 10 9 ar 17 10 1 1 18 2 1 1 19 1 4 1 20 1 3 1 21 7 20 1 22 8 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 15 25 1 27 16 26 1 28 17 27 1 @MOLECULE FDBF07507 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 5.7400 -1.5500 0.4600 C.ar 1 UNK 0.0456 2 N 6.6310 -1.4620 -0.5260 N.ar 1 UNK -0.2603 3 C1 7.9210 -1.4960 -0.2520 C.ar 1 UNK 0.0456 4 C2 8.3500 -1.6350 1.0590 C.ar 1 UNK 0.0456 5 N1 7.4710 -1.7290 2.0420 N.ar 1 UNK -0.2603 6 C3 6.1780 -1.6900 1.7790 C.ar 1 UNK 0.0456 7 H 4.7301 -1.5149 0.2504 H 1 UNK 0.0845 8 H1 8.6119 -1.4190 -1.0147 H 1 UNK 0.0845 9 H2 9.3601 -1.6652 1.2685 H 1 UNK 0.0845 10 H3 5.4920 -1.7628 2.5465 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 FDBF07509 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.3100 -2.3850 2.6390 C.ar 1 UNK 0.0257 2 C1 1.5410 -3.7790 2.7120 C.ar 1 UNK 0.0501 3 N 2.3550 -4.2630 3.6150 N.ar 1 UNK -0.1931 4 C2 2.9760 -3.4580 4.4920 C.ar 1 UNK 0.3163 5 N1 2.7800 -2.0990 4.4640 N.ar 1 UNK -0.0665 6 C3 1.9470 -1.5520 3.5400 C.ar 1 UNK 0.2038 7 N2 3.5520 -1.5350 5.4870 N.am 1 UNK -0.0809 8 C4 4.1930 -2.4980 6.1140 C.2 1 UNK 0.2788 9 C5 3.8620 -3.7170 5.5260 C.3 1 UNK 0.1359 10 C6 0.8580 -4.7070 1.7400 C.3 1 UNK -0.0220 11 O 5.0380 -2.3310 7.1650 O.2 1 UNK -0.2698 12 H 0.6756 -1.9959 1.9240 H 1 UNK 0.0696 13 H1 1.7925 -0.5320 3.5114 H 1 UNK 0.1404 14 H2 3.6063 -0.5758 5.7018 H 1 UNK 0.2261 15 H3 4.7428 -4.1878 5.1421 H 1 UNK 0.0488 16 H4 3.4176 -4.3724 6.2456 H 1 UNK 0.0488 17 H5 0.2355 -4.1383 1.0813 H 1 UNK 0.0293 18 H6 0.2581 -5.4099 2.2794 H 1 UNK 0.0293 19 H7 1.5956 -5.2315 1.1693 H 1 UNK 0.0293 @BOND 1 10 2 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 4 9 1 10 7 8 am 11 9 8 1 12 8 11 2 13 1 12 1 14 6 13 1 15 7 14 1 16 9 15 1 17 9 16 1 18 10 17 1 19 10 18 1 20 10 19 1 @MOLECULE FDBF07511 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0500 -2.6830 2.5190 C.3 1 UNK -0.0224 2 C1 -0.0180 1.5030 0.0100 C.3 1 UNK -0.0224 3 C2 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.0385 4 N 0.0220 -0.6620 1.1450 N.ar 1 UNK -0.2571 5 C3 0.0350 -1.9800 1.1860 C.ar 1 UNK 0.0385 6 C4 0.0390 -2.7240 0.0210 C.ar 1 UNK -0.0406 7 C5 0.0240 -2.0670 -1.2000 C.ar 1 UNK -0.0584 8 C6 0.0050 -0.6810 -1.2030 C.ar 1 UNK -0.0406 9 H 0.0593 -3.7416 2.3638 H 1 UNK 0.0292 10 H1 -0.8229 -2.4117 3.0752 H 1 UNK 0.0292 11 H2 0.9243 -2.3948 3.0644 H 1 UNK 0.0292 12 H3 -0.0327 1.8648 -0.9969 H 1 UNK 0.0292 13 H4 0.8558 1.8687 0.5077 H 1 UNK 0.0292 14 H5 -0.8913 1.8454 0.5249 H 1 UNK 0.0292 15 H6 0.0530 -3.7552 0.0595 H 1 UNK 0.0635 16 H7 0.0269 -2.5973 -2.0853 H 1 UNK 0.0619 17 H8 -0.0068 -0.1608 -2.0942 H 1 UNK 0.0635 @BOND 1 8 7 ar 2 8 3 ar 3 7 6 ar 4 3 2 1 5 3 4 ar 6 6 5 ar 7 4 5 ar 8 5 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 6 15 1 16 7 16 1 17 8 17 1 @MOLECULE FDBF07512 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0690 -4.0970 2.3110 O.2 1 UNK -0.3973 2 N 0.0850 -4.8550 3.5070 N.2 1 UNK -0.0981 3 C 0.1020 -6.1470 3.4540 C.2 1 UNK 0.0409 4 C1 0.1050 -6.8460 2.1190 C.3 1 UNK -0.0262 5 C2 0.0500 -2.6830 2.5190 C.3 1 UNK 0.1072 6 H 0.1135 -6.6992 4.3258 H 1 UNK 0.0812 7 H1 0.0916 -6.1178 1.3351 H 1 UNK 0.0288 8 H2 -0.7608 -7.4699 2.0411 H 1 UNK 0.0288 9 H3 0.9863 -7.4466 2.0328 H 1 UNK 0.0288 10 H4 0.0388 -2.1834 1.5728 H 1 UNK 0.0687 11 H5 0.9221 -2.3912 3.0660 H 1 UNK 0.0687 12 H6 -0.8250 -2.4158 3.0738 H 1 UNK 0.0687 @BOND 1 4 3 1 2 1 5 1 3 1 2 1 4 3 2 2 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 FDBF07513 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1190 -6.9370 4.7010 C.ar 1 UNK -0.0008 2 C1 0.1160 -6.2920 5.9390 C.ar 1 UNK -0.0514 3 C2 0.1250 -7.0350 7.1010 C.ar 1 UNK -0.0428 4 C3 0.1490 -8.4180 7.0410 C.ar 1 UNK 0.0410 5 C4 0.1590 -9.0640 5.8150 C.ar 1 UNK -0.0428 6 C5 0.1430 -8.3320 4.6470 C.ar 1 UNK -0.0514 7 Cl 0.1680 -9.3470 8.5070 Cl 1 UNK -0.0835 8 O 0.0690 -4.0970 2.3110 O.2 1 UNK -0.4090 9 N 0.0850 -4.8550 3.5070 N.2 1 UNK -0.0918 10 C6 0.1020 -6.1470 3.4540 C.2 1 UNK 0.0839 11 C7 0.1050 -6.8460 2.1190 C.3 1 UNK -0.0186 12 H 0.1071 -5.2611 5.9847 H 1 UNK 0.0624 13 H1 0.1138 -6.5592 8.0167 H 1 UNK 0.0632 14 H2 0.1785 -10.0951 5.7763 H 1 UNK 0.0632 15 H3 0.1487 -8.8141 3.7345 H 1 UNK 0.0624 16 H4 0.0567 -3.1609 2.3498 H 1 UNK 0.3278 17 H5 0.0911 -6.1178 1.3351 H 1 UNK 0.0294 18 H6 -0.7606 -7.4702 2.0413 H 1 UNK 0.0294 19 H7 0.9866 -7.4463 2.0327 H 1 UNK 0.0294 @BOND 1 11 10 1 2 8 9 1 3 10 9 2 4 10 1 1 5 6 1 ar 6 6 5 ar 7 1 2 ar 8 5 4 ar 9 2 3 ar 10 4 3 ar 11 4 7 1 12 2 12 1 13 3 13 1 14 5 14 1 15 6 15 1 16 8 16 1 17 11 17 1 18 11 18 1 19 11 19 1 @MOLECULE FDBF07514 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1190 -6.9370 4.7010 C.ar 1 UNK -0.0614 2 C1 0.1160 -6.2920 5.9390 C.ar 1 UNK -0.0554 3 C2 0.1250 -7.0350 7.1010 C.ar 1 UNK -0.0078 4 C3 0.1490 -8.4180 7.0410 C.ar 1 UNK 0.0459 5 C4 0.1590 -9.0640 5.8150 C.ar 1 UNK -0.0431 6 C5 0.1430 -8.3320 4.6470 C.ar 1 UNK -0.0604 7 Cl 0.1680 -9.3470 8.5070 Cl 1 UNK -0.0832 8 C6 0.1150 -6.3410 8.4380 C.3 1 UNK 0.0691 9 N -1.2160 -6.4570 9.0390 N.2 1 UNK -0.2529 10 C7 -1.3770 -7.1310 10.1370 C.2 1 UNK 0.1686 11 O -0.3170 -7.7260 10.7250 O.2 1 UNK -0.4978 12 H 0.1035 -6.3850 3.8292 H 1 UNK 0.0618 13 H1 0.1071 -5.2611 5.9847 H 1 UNK 0.0621 14 H2 0.1785 -10.0951 5.7763 H 1 UNK 0.0632 15 H3 0.1487 -8.8141 3.7345 H 1 UNK 0.0618 16 H4 0.3573 -5.3073 8.3050 H 1 UNK 0.0559 17 H5 0.8378 -6.7971 9.0818 H 1 UNK 0.0559 18 H6 -2.3148 -7.2120 10.5602 H 1 UNK 0.1245 19 H7 0.5344 -7.6524 10.3406 H 1 UNK 0.2931 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 2 3 ar 6 4 3 ar 7 4 7 1 8 3 8 1 9 8 9 1 10 9 10 2 11 10 11 1 12 1 12 1 13 2 13 1 14 5 14 1 15 6 15 1 16 8 16 1 17 8 17 1 18 10 18 1 19 11 19 1 @MOLECULE FDBF07515 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0690 -4.0970 2.3110 O.2 1 UNK -0.3877 2 N 0.0850 -4.8550 3.5070 N.2 1 UNK -0.0974 3 C 0.1020 -6.1470 3.4540 C.2 1 UNK 0.0409 4 C1 0.1050 -6.8460 2.1190 C.3 1 UNK -0.0262 5 C2 0.0500 -2.6830 2.5190 C.3 1 UNK 0.1595 6 C3 -0.0180 1.5030 0.0100 C.3 1 UNK -0.0223 7 C4 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.0387 8 N1 0.0220 -0.6620 1.1450 N.ar 1 UNK -0.2533 9 C5 0.0350 -1.9800 1.1860 C.ar 1 UNK 0.0814 10 C6 0.0390 -2.7240 0.0210 C.ar 1 UNK -0.0369 11 C7 0.0240 -2.0670 -1.2000 C.ar 1 UNK -0.0583 12 C8 0.0050 -0.6810 -1.2030 C.ar 1 UNK -0.0406 13 H 0.1135 -6.6992 4.3258 H 1 UNK 0.0812 14 H1 0.0916 -6.1178 1.3351 H 1 UNK 0.0288 15 H2 -0.7608 -7.4699 2.0411 H 1 UNK 0.0288 16 H3 0.9863 -7.4466 2.0328 H 1 UNK 0.0288 17 H4 -0.8253 -2.4156 3.0732 H 1 UNK 0.0790 18 H5 0.9216 -2.3910 3.0667 H 1 UNK 0.0790 19 H6 -0.0327 1.8648 -0.9969 H 1 UNK 0.0292 20 H7 0.8558 1.8687 0.5077 H 1 UNK 0.0292 21 H8 -0.8913 1.8454 0.5249 H 1 UNK 0.0292 22 H9 0.0530 -3.7552 0.0595 H 1 UNK 0.0637 23 H10 0.0269 -2.5973 -2.0853 H 1 UNK 0.0619 24 H11 -0.0068 -0.1608 -2.0942 H 1 UNK 0.0635 @BOND 1 12 11 ar 2 12 7 ar 3 11 10 ar 4 7 6 1 5 7 8 ar 6 10 9 ar 7 8 9 ar 8 9 5 1 9 4 3 1 10 1 5 1 11 1 2 1 12 3 2 2 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 6 19 1 20 6 20 1 21 6 21 1 22 10 22 1 23 11 23 1 24 12 24 1 @MOLECULE FDBF07516 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1190 -6.9370 4.7010 C.ar 1 UNK -0.0008 2 C1 0.1160 -6.2920 5.9390 C.ar 1 UNK -0.0514 3 C2 0.1250 -7.0350 7.1010 C.ar 1 UNK -0.0428 4 C3 0.1490 -8.4180 7.0410 C.ar 1 UNK 0.0410 5 C4 0.1590 -9.0640 5.8150 C.ar 1 UNK -0.0428 6 C5 0.1430 -8.3320 4.6470 C.ar 1 UNK -0.0514 7 Cl 0.1680 -9.3470 8.5070 Cl 1 UNK -0.0835 8 O 0.0690 -4.0970 2.3110 O.2 1 UNK -0.3969 9 N 0.0850 -4.8550 3.5070 N.2 1 UNK -0.0896 10 C6 0.1020 -6.1470 3.4540 C.2 1 UNK 0.0841 11 C7 0.1050 -6.8460 2.1190 C.3 1 UNK -0.0186 12 C8 0.0500 -2.6830 2.5190 C.3 1 UNK 0.1072 13 H 0.1071 -5.2611 5.9847 H 1 UNK 0.0624 14 H1 0.1138 -6.5592 8.0167 H 1 UNK 0.0632 15 H2 0.1785 -10.0951 5.7763 H 1 UNK 0.0632 16 H3 0.1487 -8.8141 3.7345 H 1 UNK 0.0624 17 H4 0.0911 -6.1178 1.3351 H 1 UNK 0.0294 18 H5 -0.7606 -7.4702 2.0413 H 1 UNK 0.0294 19 H6 0.9866 -7.4463 2.0327 H 1 UNK 0.0294 20 H7 0.0388 -2.1834 1.5728 H 1 UNK 0.0687 21 H8 0.9221 -2.3912 3.0660 H 1 UNK 0.0687 22 H9 -0.8250 -2.4158 3.0738 H 1 UNK 0.0687 @BOND 1 11 10 1 2 8 12 1 3 8 9 1 4 10 9 2 5 10 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 4 7 1 13 2 13 1 14 3 14 1 15 5 15 1 16 6 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 FDBF07517 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1190 -6.9370 4.7010 C.ar 1 UNK -0.0614 2 C1 0.1160 -6.2920 5.9390 C.ar 1 UNK -0.0557 3 C2 0.1250 -7.0350 7.1010 C.ar 1 UNK -0.0119 4 C3 0.1490 -8.4180 7.0410 C.ar 1 UNK 0.0456 5 C4 0.1590 -9.0640 5.8150 C.ar 1 UNK -0.0431 6 C5 0.1430 -8.3320 4.6470 C.ar 1 UNK -0.0604 7 Cl 0.1680 -9.3470 8.5070 Cl 1 UNK -0.0832 8 O -2.6040 -7.2380 10.6900 O.3 1 UNK -0.4537 9 C6 -3.6790 -6.5830 10.0140 C.3 1 UNK 0.0833 10 C7 0.1150 -6.3410 8.4380 C.3 1 UNK 0.0413 11 N -1.2160 -6.4570 9.0390 N.am 1 UNK -0.2770 12 C8 -1.3770 -7.1310 10.1370 C.2 1 UNK 0.4003 13 O1 -0.3170 -7.7260 10.7250 O.2 1 UNK -0.2265 14 H 0.1035 -6.3850 3.8292 H 1 UNK 0.0618 15 H1 0.1071 -5.2611 5.9847 H 1 UNK 0.0621 16 H2 0.1785 -10.0951 5.7763 H 1 UNK 0.0632 17 H3 0.1487 -8.8141 3.7345 H 1 UNK 0.0618 18 H4 -4.5898 -6.7446 10.5519 H 1 UNK 0.0661 19 H5 -3.7734 -6.9806 9.0251 H 1 UNK 0.0661 20 H6 -3.4788 -5.5333 9.9588 H 1 UNK 0.0661 21 H7 0.3573 -5.3073 8.3050 H 1 UNK 0.0513 22 H8 0.8378 -6.7971 9.0818 H 1 UNK 0.0513 23 H9 -1.9889 -6.0236 8.6100 H 1 UNK 0.1523 @BOND 1 6 1 ar 2 6 5 ar 3 1 2 ar 4 5 4 ar 5 2 3 ar 6 4 3 ar 7 4 7 1 8 3 10 1 9 10 11 1 10 11 12 am 11 9 8 1 12 12 8 1 13 12 13 2 14 1 14 1 15 2 15 1 16 5 16 1 17 6 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 FDBF07518 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0690 -4.0970 2.3110 O.2 1 UNK -0.4095 2 N 0.0850 -4.8550 3.5070 N.2 1 UNK -0.1003 3 C 0.1020 -6.1470 3.4540 C.2 1 UNK 0.0407 4 C1 0.1050 -6.8460 2.1190 C.3 1 UNK -0.0262 5 H 0.0567 -3.1609 2.3498 H 1 UNK 0.3278 6 H1 0.1135 -6.6992 4.3258 H 1 UNK 0.0812 7 H2 0.0916 -6.1178 1.3351 H 1 UNK 0.0288 8 H3 -0.7608 -7.4699 2.0411 H 1 UNK 0.0288 9 H4 0.9863 -7.4466 2.0328 H 1 UNK 0.0288 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF07519 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2140 1.4350 0.1690 C.3 1 UNK 0.1072 2 O -0.1300 0.0100 0.1030 O.2 1 UNK -0.3973 3 N 0.6030 -0.5740 1.1650 N.2 1 UNK -0.0981 4 C1 0.6700 -1.8610 1.2730 C.2 1 UNK 0.0409 5 C2 1.5460 -2.4830 2.3300 C.3 1 UNK -0.0262 6 H -0.7801 1.7978 -0.6633 H 1 UNK 0.0687 7 H1 0.7709 1.8521 0.1395 H 1 UNK 0.0687 8 H2 -0.6957 1.7221 1.0803 H 1 UNK 0.0687 9 H3 0.1240 -2.4617 0.6358 H 1 UNK 0.0812 10 H4 2.0309 -1.7114 2.8907 H 1 UNK 0.0288 11 H5 2.2835 -3.1019 1.8632 H 1 UNK 0.0288 12 H6 0.9455 -3.0773 2.9866 H 1 UNK 0.0288 @BOND 1 2 1 1 2 2 3 1 3 3 4 2 4 4 5 1 5 1 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 @MOLECULE FDBF07520 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2300 -1.3960 3.1190 C.ar 1 UNK -0.0323 2 C1 1.6350 -0.8750 4.2530 C.ar 1 UNK 0.0305 3 N 2.2300 0.0710 4.9520 N.ar 1 UNK -0.2630 4 C2 3.4000 0.5650 4.5970 C.ar 1 UNK 0.0276 5 C3 4.0520 0.0970 3.4720 C.ar 1 UNK -0.0433 6 C4 3.4610 -0.9030 2.7150 C.ar 1 UNK -0.0560 7 C5 1.5460 -2.4830 2.3300 C.3 1 UNK -0.0383 8 H 0.7147 -1.2307 4.5556 H 1 UNK 0.0832 9 H1 3.8335 1.3092 5.1655 H 1 UNK 0.0829 10 H2 4.9675 0.4870 3.1987 H 1 UNK 0.0633 11 H3 3.9265 -1.2715 1.8709 H 1 UNK 0.0621 12 H4 2.1559 -2.7543 1.4937 H 1 UNK 0.0278 13 H5 0.5990 -2.1280 1.9806 H 1 UNK 0.0278 14 H6 1.3976 -3.3383 2.9556 H 1 UNK 0.0278 @BOND 1 7 1 1 2 6 1 ar 3 6 5 ar 4 1 2 ar 5 5 4 ar 6 2 3 ar 7 4 3 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 FDBF07521 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.2300 -1.3960 3.1190 C.ar 1 UNK -0.0240 2 C1 1.6350 -0.8750 4.2530 C.ar 1 UNK 0.0311 3 N 2.2300 0.0710 4.9520 N.ar 1 UNK -0.2630 4 C2 3.4000 0.5650 4.5970 C.ar 1 UNK 0.0276 5 C3 4.0520 0.0970 3.4720 C.ar 1 UNK -0.0433 6 C4 3.4610 -0.9030 2.7150 C.ar 1 UNK -0.0554 7 C5 -0.2140 1.4350 0.1690 C.3 1 UNK 0.1072 8 O -0.1300 0.0100 0.1030 O.2 1 UNK -0.3973 9 N1 0.6030 -0.5740 1.1650 N.2 1 UNK -0.0975 10 C6 0.6700 -1.8610 1.2730 C.2 1 UNK 0.0483 11 C7 1.5460 -2.4830 2.3300 C.3 1 UNK 0.0125 12 H 0.7147 -1.2307 4.5556 H 1 UNK 0.0832 13 H1 3.8335 1.3092 5.1655 H 1 UNK 0.0829 14 H2 4.9675 0.4870 3.1987 H 1 UNK 0.0633 15 H3 3.9265 -1.2715 1.8709 H 1 UNK 0.0621 16 H4 -0.7801 1.7978 -0.6633 H 1 UNK 0.0687 17 H5 0.7709 1.8521 0.1395 H 1 UNK 0.0687 18 H6 -0.6957 1.7221 1.0803 H 1 UNK 0.0687 19 H7 0.1240 -2.4617 0.6358 H 1 UNK 0.0818 20 H8 2.2830 -3.1026 1.8632 H 1 UNK 0.0372 21 H9 0.9454 -3.0766 2.9871 H 1 UNK 0.0372 @BOND 1 8 7 1 2 8 9 1 3 9 10 2 4 10 11 1 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 4 13 1 14 5 14 1 15 6 15 1 16 7 16 1 17 7 17 1 18 7 18 1 19 10 19 1 20 11 20 1 21 11 21 1 @MOLECULE FDBF07522 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1130 0.2880 1.8730 C.2 1 UNK 0.1519 2 O -0.8440 0.6670 2.5220 O.2 1 UNK -0.2956 3 C1 1.4370 0.9040 2.0810 C.ar 1 UNK 0.0365 4 C2 1.7680 2.1140 1.4510 C.ar 1 UNK 0.0381 5 N 2.9530 2.6670 1.6450 N.ar 1 UNK -0.2611 6 C3 3.8640 2.1070 2.4170 C.ar 1 UNK 0.0461 7 C4 3.6140 0.9110 3.0690 C.ar 1 UNK 0.0626 8 C5 2.3870 0.2910 2.9070 C.ar 1 UNK -0.0190 9 Cl 4.8290 0.1950 4.0810 Cl 1 UNK -0.0817 10 C6 2.0820 -1.0110 3.6010 C.3 1 UNK -0.0376 11 H -0.0018 -0.4649 1.1766 H 1 UNK 0.1082 12 H1 1.0821 2.5747 0.8326 H 1 UNK 0.0836 13 H2 4.7793 2.5682 2.5373 H 1 UNK 0.0844 14 H3 1.0903 -1.3250 3.3504 H 1 UNK 0.0278 15 H4 2.1567 -0.8768 4.6599 H 1 UNK 0.0278 16 H5 2.7824 -1.7559 3.2856 H 1 UNK 0.0278 @BOND 1 4 5 ar 2 4 3 ar 3 5 6 ar 4 1 3 1 5 1 2 2 6 3 8 ar 7 6 7 ar 8 8 7 ar 9 8 10 1 10 7 9 1 11 1 11 1 12 4 12 1 13 6 13 1 14 10 14 1 15 10 15 1 16 10 16 1 @MOLECULE FDBF07523 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4370 0.9040 2.0810 C.ar 1 UNK 0.0043 2 C1 1.7680 2.1140 1.4510 C.ar 1 UNK 0.2147 3 N 2.9530 2.6670 1.6450 N.ar 1 UNK -0.2199 4 C2 3.8640 2.1070 2.4170 C.ar 1 UNK 0.0499 5 C3 3.6140 0.9110 3.0690 C.ar 1 UNK 0.0622 6 C4 2.3870 0.2910 2.9070 C.ar 1 UNK -0.0256 7 Cl 4.8290 0.1950 4.0810 Cl 1 UNK -0.0817 8 C5 2.0820 -1.0110 3.6010 C.3 1 UNK -0.0381 9 O 0.8640 2.7240 0.6480 O.3 1 UNK -0.4796 10 C6 1.2940 3.9040 -0.0340 C.3 1 UNK 0.0804 11 H 0.5099 0.4739 1.9379 H 1 UNK 0.0674 12 H1 4.7793 2.5682 2.5373 H 1 UNK 0.0846 13 H2 1.0903 -1.3250 3.3504 H 1 UNK 0.0278 14 H3 2.1567 -0.8768 4.6599 H 1 UNK 0.0278 15 H4 2.7824 -1.7559 3.2856 H 1 UNK 0.0278 16 H5 0.4909 4.2840 -0.6302 H 1 UNK 0.0660 17 H6 2.1258 3.6685 -0.6645 H 1 UNK 0.0660 18 H7 1.5873 4.6430 0.6821 H 1 UNK 0.0660 @BOND 1 10 9 1 2 9 2 1 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 8 1 10 5 7 1 11 1 11 1 12 4 12 1 13 8 13 1 14 8 14 1 15 8 15 1 16 10 16 1 17 10 17 1 18 10 18 1 @MOLECULE FDBF07524 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.1130 0.2880 1.8730 C.2 1 UNK 0.1556 2 O -0.8440 0.6670 2.5220 O.2 1 UNK -0.2955 3 C1 1.4370 0.9040 2.0810 C.ar 1 UNK 0.0799 4 C2 1.7680 2.1140 1.4510 C.ar 1 UNK 0.2253 5 N 2.9530 2.6670 1.6450 N.ar 1 UNK -0.2193 6 C3 3.8640 2.1070 2.4170 C.ar 1 UNK 0.0500 7 C4 3.6140 0.9110 3.0690 C.ar 1 UNK 0.0628 8 C5 2.3870 0.2910 2.9070 C.ar 1 UNK -0.0154 9 Cl 4.8290 0.1950 4.0810 Cl 1 UNK -0.0817 10 C6 2.0820 -1.0110 3.6010 C.3 1 UNK -0.0375 11 O1 0.8640 2.7240 0.6480 O.3 1 UNK -0.4792 12 C7 1.2940 3.9040 -0.0340 C.3 1 UNK 0.0804 13 H -0.0018 -0.4649 1.1766 H 1 UNK 0.1083 14 H1 4.7793 2.5682 2.5373 H 1 UNK 0.0846 15 H2 1.0903 -1.3250 3.3504 H 1 UNK 0.0278 16 H3 2.1567 -0.8768 4.6599 H 1 UNK 0.0278 17 H4 2.7824 -1.7559 3.2856 H 1 UNK 0.0278 18 H5 0.4909 4.2840 -0.6302 H 1 UNK 0.0660 19 H6 2.1258 3.6685 -0.6645 H 1 UNK 0.0660 20 H7 1.5873 4.6430 0.6821 H 1 UNK 0.0660 @BOND 1 12 11 1 2 11 4 1 3 4 5 ar 4 4 3 ar 5 5 6 ar 6 1 3 1 7 1 2 2 8 3 8 ar 9 6 7 ar 10 8 7 ar 11 8 10 1 12 7 9 1 13 1 13 1 14 6 14 1 15 10 15 1 16 10 16 1 17 10 17 1 18 12 18 1 19 12 19 1 20 12 20 1 @MOLECULE FDBF07525 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4370 0.9040 2.0810 C.ar 1 UNK -0.0393 2 C1 1.7680 2.1140 1.4510 C.ar 1 UNK 0.0279 3 N 2.9530 2.6670 1.6450 N.ar 1 UNK -0.2618 4 C2 3.8640 2.1070 2.4170 C.ar 1 UNK 0.0461 5 C3 3.6140 0.9110 3.0690 C.ar 1 UNK 0.0619 6 C4 2.3870 0.2910 2.9070 C.ar 1 UNK -0.0292 7 Cl 4.8290 0.1950 4.0810 Cl 1 UNK -0.0817 8 C5 2.0820 -1.0110 3.6010 C.3 1 UNK -0.0382 9 H 0.5099 0.4739 1.9379 H 1 UNK 0.0636 10 H1 1.0821 2.5747 0.8326 H 1 UNK 0.0829 11 H2 4.7793 2.5682 2.5373 H 1 UNK 0.0844 12 H3 1.0903 -1.3250 3.3504 H 1 UNK 0.0278 13 H4 2.1567 -0.8768 4.6599 H 1 UNK 0.0278 14 H5 2.7824 -1.7559 3.2856 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 6 8 1 9 1 9 1 10 2 10 1 11 4 11 1 12 8 12 1 13 8 13 1 14 8 14 1 @MOLECULE FDBF07526 28 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6680 -0.5190 -1.2480 C.ar 1 UNK 0.0221 2 C1 -0.0780 -0.7830 -2.3810 C.ar 1 UNK 0.0363 3 N 0.4980 -1.2270 -3.4800 N.ar 1 UNK -0.2628 4 C2 1.7970 -1.4490 -3.5410 C.ar 1 UNK 0.0276 5 C3 2.6060 -1.2130 -2.4460 C.ar 1 UNK -0.0431 6 C4 2.0370 -0.7390 -1.2740 C.ar 1 UNK -0.0501 7 C5 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0132 8 C6 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0471 9 N1 0.6830 -0.5250 1.2100 N.4 1 UNK 0.4019 10 O -0.3420 -0.8450 2.2090 O.3 1 UNK -0.3264 11 C7 -1.6370 -0.5260 1.6710 C.3 1 UNK 0.0976 12 C8 -1.4350 -0.5720 0.1360 C.3 1 UNK 0.0270 13 C9 1.6440 0.4540 1.7360 C.3 1 UNK -0.0113 14 H -1.0986 -0.6306 -2.3663 H 1 UNK 0.0834 15 H1 2.2136 -1.8029 -4.4163 H 1 UNK 0.0829 16 H2 3.6217 -1.3875 -2.4999 H 1 UNK 0.0633 17 H3 2.6180 -0.5544 -0.4413 H 1 UNK 0.0623 18 H4 -0.5145 1.8805 -0.8696 H 1 UNK 0.0291 19 H5 0.9847 1.8964 0.0278 H 1 UNK 0.0291 20 H6 -0.5419 1.8710 0.8774 H 1 UNK 0.0291 21 H7 1.2125 -1.3646 0.9752 H 1 UNK 0.2382 22 H8 -2.3640 -1.2479 1.9795 H 1 UNK 0.0618 23 H9 -1.9973 0.4235 2.0079 H 1 UNK 0.0618 24 H10 -1.4971 -1.5728 -0.2375 H 1 UNK 0.0351 25 H11 -2.1732 -0.0325 -0.4197 H 1 UNK 0.0351 26 H12 1.1289 1.3550 1.9965 H 1 UNK 0.0788 27 H13 2.3805 0.6673 0.9897 H 1 UNK 0.0788 28 H14 2.1225 0.0528 2.6049 H 1 UNK 0.0788 @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 1 8 1 8 8 7 1 9 8 12 1 10 8 9 1 11 12 11 1 12 9 13 1 13 9 10 1 14 11 10 1 15 2 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 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 FDBF07527 29 30 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0205 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0096 3 N 0.6830 -0.5250 1.2100 N.4 1 UNK 0.3978 4 O -0.3420 -0.8450 2.2090 O.3 1 UNK -0.3192 5 C2 -1.6370 -0.5260 1.6710 C.3 1 UNK 0.1326 6 C3 -1.4350 -0.5720 0.1360 C.3 1 UNK 0.0268 7 C4 1.6440 0.4540 1.7360 C.3 1 UNK -0.0121 8 C5 -2.6540 -1.5530 2.1000 C.ar 1 UNK -0.0133 9 C6 -3.9780 -1.1900 2.2570 C.ar 1 UNK -0.0545 10 C7 -4.9120 -2.1330 2.6450 C.ar 1 UNK -0.0430 11 C8 -4.5180 -3.4370 2.8870 C.ar 1 UNK 0.0410 12 C9 -3.1910 -3.7980 2.7360 C.ar 1 UNK -0.0430 13 C10 -2.2590 -2.8560 2.3420 C.ar 1 UNK -0.0545 14 Cl -5.6880 -4.6200 3.3810 Cl 1 UNK -0.0835 15 H -0.5145 1.8805 -0.8696 H 1 UNK 0.0284 16 H1 0.9847 1.8964 0.0278 H 1 UNK 0.0284 17 H2 -0.5419 1.8710 0.8774 H 1 UNK 0.0284 18 H3 0.4850 -0.2874 -0.9097 H 1 UNK 0.0859 19 H4 1.2125 -1.3646 0.9752 H 1 UNK 0.2374 20 H5 -1.9993 0.4224 2.0090 H 1 UNK 0.0705 21 H6 -1.4971 -1.5728 -0.2375 H 1 UNK 0.0350 22 H7 -2.1732 -0.0325 -0.4197 H 1 UNK 0.0350 23 H8 1.1289 1.3550 1.9965 H 1 UNK 0.0788 24 H9 2.3805 0.6673 0.9897 H 1 UNK 0.0788 25 H10 2.1225 0.0528 2.6049 H 1 UNK 0.0788 26 H11 -4.2697 -0.2152 2.0847 H 1 UNK 0.0622 27 H12 -5.9024 -1.8643 2.7540 H 1 UNK 0.0632 28 H13 -2.8969 -4.7704 2.9175 H 1 UNK 0.0632 29 H14 -1.2692 -3.1250 2.2286 H 1 UNK 0.0622 @BOND 1 2 1 1 2 2 6 1 3 2 3 1 4 6 5 1 5 3 7 1 6 3 4 1 7 5 8 1 8 5 4 1 9 8 9 ar 10 8 13 ar 11 9 10 ar 12 13 12 ar 13 10 11 ar 14 12 11 ar 15 11 14 1 16 1 15 1 17 1 16 1 18 1 17 1 19 2 18 1 20 3 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 9 26 1 28 10 27 1 29 12 28 1 30 13 29 1 @MOLECULE FDBF07528 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0205 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0089 3 N 0.6830 -0.5250 1.2100 N.4 1 UNK 0.3972 4 O -0.3420 -0.8450 2.2090 O.3 1 UNK -0.3272 5 C2 -1.6370 -0.5260 1.6710 C.3 1 UNK 0.0969 6 C3 -1.4350 -0.5720 0.1360 C.3 1 UNK 0.0197 7 C4 1.6440 0.4540 1.7360 C.3 1 UNK -0.0121 8 H 0.9803 1.8969 -0.0833 H 1 UNK 0.0284 9 H1 -0.4435 1.8721 0.9292 H 1 UNK 0.0284 10 H2 -0.6085 1.8789 -0.8103 H 1 UNK 0.0284 11 H3 0.4850 -0.2874 -0.9097 H 1 UNK 0.0859 12 H4 1.2125 -1.3646 0.9752 H 1 UNK 0.2373 13 H5 -1.9477 0.4491 1.9835 H 1 UNK 0.0617 14 H6 -2.3962 -1.2024 2.0041 H 1 UNK 0.0617 15 H7 -1.4971 -1.5728 -0.2375 H 1 UNK 0.0344 16 H8 -2.1732 -0.0325 -0.4197 H 1 UNK 0.0344 17 H9 1.1289 1.3550 1.9965 H 1 UNK 0.0788 18 H10 2.3805 0.6673 0.9897 H 1 UNK 0.0788 19 H11 2.1225 0.0528 2.6049 H 1 UNK 0.0788 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 7 1 6 4 5 1 7 5 6 1 8 1 8 1 9 1 9 1 10 1 10 1 11 2 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 @MOLECULE FDBF07529 22 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3810 0.0100 C.ar 1 UNK -0.0608 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0526 3 C2 1.2110 -0.6750 -0.0040 C.ar 1 UNK 0.0005 4 C3 1.5910 -2.1370 -0.0210 C.ar 1 UNK -0.0360 5 C4 3.1350 -2.1430 0.0000 C.ar 1 UNK 0.0135 6 N 3.5250 -0.7430 0.0770 N.ar 1 UNK -0.2868 7 C5 4.7330 -0.1580 0.2210 C.2 1 UNK 0.2321 8 C6 4.7830 1.3000 0.6070 C.3 1 UNK 0.0310 9 C7 3.7040 2.1350 -0.0770 C.3 1 UNK -0.0172 10 C8 2.3650 1.4540 -0.0060 C.ar 1 UNK -0.0224 11 C9 1.1620 2.1130 0.0020 C.ar 1 UNK -0.0566 12 C10 2.3730 0.0570 0.0170 C.ar 1 UNK 0.0595 13 O 5.7540 -0.7890 0.0440 O.2 1 UNK -0.2723 14 H -0.9222 1.8764 0.0221 H 1 UNK 0.0618 15 H1 -0.8837 -0.5336 0.0005 H 1 UNK 0.0624 16 H2 0.9583 -2.9520 -0.0420 H 1 UNK 0.0639 17 H3 3.7580 -2.9651 -0.0335 H 1 UNK 0.0814 18 H4 5.7409 1.6920 0.3355 H 1 UNK 0.0364 19 H5 4.6122 1.3580 1.6617 H 1 UNK 0.0364 20 H6 3.9701 2.2762 -1.1037 H 1 UNK 0.0318 21 H7 3.6332 3.0765 0.4265 H 1 UNK 0.0318 22 H8 1.1339 3.1446 0.0021 H 1 UNK 0.0621 @BOND 1 1 2 ar 2 1 11 ar 3 2 3 ar 4 3 4 ar 5 3 12 ar 6 4 5 ar 7 5 6 ar 8 6 7 am 9 6 12 ar 10 7 8 1 11 7 13 2 12 8 9 1 13 9 10 1 14 10 11 ar 15 10 12 ar 16 1 14 1 17 2 15 1 18 4 16 1 19 5 17 1 20 8 18 1 21 8 19 1 22 9 20 1 23 9 21 1 24 11 22 1 @MOLECULE FDBF07530 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.6050 -0.6060 -1.0540 C.ar 1 UNK 0.2157 2 N 1.1380 0.1330 -2.0120 N.ar 1 UNK -0.2013 3 C1 1.7390 -0.4120 -3.0540 C.ar 1 UNK 0.1330 4 C2 1.8210 -1.7860 -3.1850 C.ar 1 UNK -0.0246 5 C3 1.2680 -2.5950 -2.2030 C.ar 1 UNK -0.0539 6 C4 0.6500 -1.9930 -1.1210 C.ar 1 UNK 0.0001 7 Cl 2.4270 0.6090 -4.2780 Cl 1 UNK -0.0619 8 C5 -0.0170 1.4250 0.0100 C.3 1 UNK 0.0804 9 O 0.0020 -0.0040 0.0020 O.3 1 UNK -0.4796 10 H 2.2884 -2.2051 -4.0041 H 1 UNK 0.0648 11 H1 1.3164 -3.6231 -2.2778 H 1 UNK 0.0620 12 H2 0.2282 -2.5666 -0.3739 H 1 UNK 0.0671 13 H3 -0.5180 1.7701 0.8902 H 1 UNK 0.0660 14 H4 -0.5341 1.7797 -0.8570 H 1 UNK 0.0660 15 H5 0.9869 1.7951 0.0028 H 1 UNK 0.0660 @BOND 1 7 3 1 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 1 9 1 9 9 8 1 10 4 10 1 11 5 11 1 12 6 12 1 13 8 13 1 14 8 14 1 15 8 15 1 @MOLECULE FDBF07531 12 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0880 0.6060 1.3140 O.2 1 UNK -0.2733 2 C 5.4340 0.5740 1.4790 C.2 1 UNK 0.2412 3 N 6.2240 0.5620 0.4180 N.am 1 UNK -0.1686 4 C1 7.5390 0.5360 0.5340 C.2 1 UNK 0.1218 5 C2 8.1390 0.5100 1.7790 C.2 1 UNK -0.0306 6 C3 7.3440 0.5160 2.9160 C.2 1 UNK -0.0726 7 C4 5.9690 0.5490 2.7610 C.3 1 UNK 0.0445 8 Cl 8.5260 0.5270 -0.8940 Cl 1 UNK -0.0648 9 H 9.1674 0.4864 1.8619 H 1 UNK 0.0643 10 H1 7.7684 0.4963 3.8565 H 1 UNK 0.0578 11 H2 5.5782 -0.3208 3.2464 H 1 UNK 0.0402 12 H3 5.6879 1.4953 3.1737 H 1 UNK 0.0402 @BOND 1 8 4 1 2 3 4 2 3 3 2 1 4 4 5 1 5 1 2 2 6 2 7 1 7 5 6 2 8 7 6 1 9 5 9 1 10 6 10 1 11 7 11 1 12 7 12 1 @MOLECULE FDBF07532 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0880 0.6060 1.3140 O.3 1 UNK -0.3873 2 C -0.0160 1.3410 0.0090 C.ar 1 UNK -0.0236 3 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.0922 4 O1 1.2820 -0.4110 -0.0120 O.2 1 UNK -0.4655 5 C2 2.0920 0.6600 -0.0140 C.ar 1 UNK 0.1301 6 C3 1.3310 1.7690 -0.0010 C.ar 1 UNK -0.0184 7 C4 3.5990 0.6250 -0.0290 C.3 1 UNK 0.1019 8 H 5.0577 0.5835 1.3047 H 1 UNK 0.2100 9 H1 -0.8529 1.9447 0.0196 H 1 UNK 0.0649 10 H2 -0.8269 -0.6188 0.0066 H 1 UNK 0.1029 11 H3 1.6663 2.7450 0.0012 H 1 UNK 0.0653 12 H4 3.9710 1.4931 -0.5319 H 1 UNK 0.0638 13 H5 3.9305 -0.2535 -0.5420 H 1 UNK 0.0638 @BOND 1 7 5 1 2 7 1 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 2 9 1 10 3 10 1 11 6 11 1 12 7 12 1 13 7 13 1 @MOLECULE FDBF07533 22 23 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.0880 0.6060 1.3140 O.3 1 UNK -0.4684 2 C 5.4340 0.5740 1.4790 C.ar 1 UNK 0.2164 3 N 6.2240 0.5620 0.4180 N.ar 1 UNK -0.2013 4 C1 7.5390 0.5360 0.5340 C.ar 1 UNK 0.1330 5 C2 8.1390 0.5100 1.7790 C.ar 1 UNK -0.0246 6 C3 7.3440 0.5160 2.9160 C.ar 1 UNK -0.0539 7 C4 5.9690 0.5490 2.7610 C.ar 1 UNK 0.0001 8 Cl 8.5260 0.5270 -0.8940 Cl 1 UNK -0.0619 9 C5 -0.0160 1.3410 0.0090 C.ar 1 UNK -0.0235 10 C6 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.0922 11 O1 1.2820 -0.4110 -0.0120 O.2 1 UNK -0.4644 12 C7 2.0920 0.6600 -0.0140 C.ar 1 UNK 0.1421 13 C8 1.3310 1.7690 -0.0010 C.ar 1 UNK -0.0173 14 C9 3.5990 0.6250 -0.0290 C.3 1 UNK 0.1485 15 H 9.1674 0.4864 1.8619 H 1 UNK 0.0648 16 H1 7.7684 0.4963 3.8565 H 1 UNK 0.0620 17 H2 5.3496 0.5550 3.5864 H 1 UNK 0.0671 18 H3 -0.8529 1.9447 0.0196 H 1 UNK 0.0649 19 H4 -0.8269 -0.6188 0.0066 H 1 UNK 0.1029 20 H5 1.6663 2.7450 0.0012 H 1 UNK 0.0653 21 H6 3.9710 1.4931 -0.5319 H 1 UNK 0.0780 22 H7 3.9305 -0.2535 -0.5420 H 1 UNK 0.0780 @BOND 1 8 4 1 2 14 12 1 3 14 1 1 4 12 11 ar 5 12 13 ar 6 11 10 ar 7 13 9 ar 8 10 9 ar 9 3 4 ar 10 3 2 ar 11 4 5 ar 12 1 2 1 13 2 7 ar 14 5 6 ar 15 7 6 ar 16 5 15 1 17 6 16 1 18 7 17 1 19 9 18 1 20 10 19 1 21 13 20 1 22 14 21 1 23 14 22 1 @MOLECULE FDBF07534 15 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4140 -0.0180 C.2 1 UNK -0.0312 2 C1 0.0020 -0.0040 -0.0050 C.2 1 UNK 0.0814 3 C2 1.2410 -0.6920 -0.0070 C.2 1 UNK -0.0312 4 C3 2.4010 0.0060 -0.0230 C.2 1 UNK -0.0129 5 C4 2.3780 1.4170 -0.0360 C.2 1 UNK 0.1791 6 C5 1.1450 2.1060 -0.0340 C.2 1 UNK -0.0129 7 O 3.4270 2.0450 -0.0500 O.2 1 UNK -0.2879 8 N -1.1380 -0.6850 0.0100 N.2 1 UNK -0.1901 9 N1 -2.2610 -0.0600 0.1210 N.pl3 1 UNK -0.2820 10 H -0.9187 1.9178 -0.0153 H 1 UNK 0.0640 11 H1 1.2590 -1.7238 0.0037 H 1 UNK 0.0640 12 H2 3.3035 -0.4946 -0.0257 H 1 UNK 0.0656 13 H3 1.1309 3.1378 -0.0447 H 1 UNK 0.0656 14 H4 -3.1062 -0.5647 0.1321 H 1 UNK 0.1642 15 H5 -2.2728 0.9217 0.1946 H 1 UNK 0.1642 @BOND 1 7 5 2 2 5 6 1 3 5 4 1 4 6 1 2 5 4 3 2 6 1 2 1 7 3 2 1 8 2 8 2 9 8 9 1 10 1 10 1 11 3 11 1 12 4 12 1 13 6 13 1 14 9 14 1 15 9 15 1 @MOLECULE FDBF07535 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0180 1.4140 -0.0180 C.2 1 UNK -0.0334 2 C1 0.0020 -0.0040 -0.0050 C.2 1 UNK 0.0553 3 C2 1.2410 -0.6920 -0.0070 C.2 1 UNK -0.0334 4 C3 2.4010 0.0060 -0.0230 C.2 1 UNK -0.0130 5 C4 2.3780 1.4170 -0.0360 C.2 1 UNK 0.1791 6 C5 1.1450 2.1060 -0.0340 C.2 1 UNK -0.0130 7 O 3.4270 2.0450 -0.0500 O.2 1 UNK -0.2879 8 N -1.1380 -0.6850 0.0100 N.2 1 UNK -0.2997 9 H -0.9187 1.9178 -0.0153 H 1 UNK 0.0640 10 H1 1.2590 -1.7238 0.0037 H 1 UNK 0.0640 11 H2 3.3035 -0.4946 -0.0257 H 1 UNK 0.0656 12 H3 1.1309 3.1378 -0.0447 H 1 UNK 0.0656 13 H4 -1.9978 -0.2055 0.0114 H 1 UNK 0.1867 @BOND 1 1 2 1 2 1 6 2 3 2 3 1 4 2 8 2 5 3 4 2 6 4 5 1 7 5 6 1 8 5 7 2 9 1 9 1 10 3 10 1 11 4 11 1 12 6 12 1 13 8 13 1 @MOLECULE FDBF07536 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3640 0.0090 C.ar 1 UNK -0.0608 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0429 3 C2 1.2240 -0.6740 -0.0130 C.ar 1 UNK 0.1121 4 C3 2.4310 0.0610 -0.0210 C.ar 1 UNK 0.0757 5 C4 2.3800 1.4580 -0.0130 C.ar 1 UNK -0.0376 6 C5 1.1680 2.0890 0.0020 C.ar 1 UNK -0.0599 7 N 3.6100 -0.6060 -0.0360 N.2 1 UNK -0.1612 8 C6 3.6560 -1.9110 -0.0440 C.2 1 UNK 0.2518 9 N1 2.5400 -2.6980 -0.0380 N.am 1 UNK -0.1362 10 C7 1.3070 -2.1410 -0.0220 C.2 1 UNK 0.4165 11 O 0.3030 -2.8300 -0.0170 O.2 1 UNK -0.2140 12 H -0.9207 1.8623 0.0196 H 1 UNK 0.0618 13 H1 -0.8823 -0.5360 0.0078 H 1 UNK 0.0627 14 H2 3.2523 2.0094 -0.0184 H 1 UNK 0.0637 15 H3 1.1324 3.1204 0.0082 H 1 UNK 0.0618 16 H4 4.5804 -2.3697 -0.0554 H 1 UNK 0.1582 17 H5 2.6333 -3.6780 -0.0454 H 1 UNK 0.4482 @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 7 1 8 5 6 ar 9 7 8 2 10 8 9 1 11 9 10 am 12 10 11 2 13 1 12 1 14 2 13 1 15 5 14 1 16 6 15 1 17 8 16 1 18 9 17 1 @MOLECULE FDBF07537 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8900 -2.1310 2.4870 C.ar 1 UNK -0.0430 2 C1 1.5080 -1.5920 3.7270 C.ar 1 UNK 0.0283 3 N 2.0580 -1.9910 4.8460 N.ar 1 UNK -0.2550 4 C2 3.0190 -2.9220 4.8630 C.ar 1 UNK 0.0710 5 C3 3.4640 -3.5100 3.6520 C.ar 1 UNK 0.0004 6 C4 2.8820 -3.1020 2.4390 C.ar 1 UNK -0.0511 7 C5 4.4740 -4.4870 3.6830 C.ar 1 UNK -0.0526 8 C6 5.0140 -4.8570 4.8770 C.ar 1 UNK -0.0611 9 C7 4.5780 -4.2810 6.0680 C.ar 1 UNK -0.0597 10 C8 3.6020 -3.3330 6.0740 C.ar 1 UNK -0.0357 11 H 1.4367 -1.8077 1.6180 H 1 UNK 0.0633 12 H1 0.7767 -0.8645 3.7564 H 1 UNK 0.0830 13 H2 3.1826 -3.5114 1.5406 H 1 UNK 0.0625 14 H3 4.8041 -4.9210 2.8068 H 1 UNK 0.0624 15 H4 5.7562 -5.5737 4.8999 H 1 UNK 0.0618 16 H5 5.0023 -4.5782 6.9606 H 1 UNK 0.0618 17 H6 3.2906 -2.9168 6.9655 H 1 UNK 0.0639 @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 1 11 1 13 2 12 1 14 6 13 1 15 7 14 1 16 8 15 1 17 9 16 1 18 10 17 1 @MOLECULE FDBF07538 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.5490 2.1060 -0.0210 O.3 1 UNK -0.5068 2 C 0.6820 0.6610 1.6930 C.ar 1 UNK -0.0230 3 C1 0.0070 0.0890 0.6280 C.ar 1 UNK 0.1236 4 C2 0.5190 0.1920 -0.6540 C.ar 1 UNK -0.0230 5 C3 1.7050 0.8670 -0.8730 C.ar 1 UNK -0.0175 6 C4 2.3820 1.4410 0.1930 C.ar 1 UNK 0.1170 7 C5 1.8680 1.3370 1.4770 C.ar 1 UNK -0.0175 8 F -1.1520 -0.5710 0.8400 F 1 UNK -0.2055 9 H 3.8960 2.1761 -0.8886 H 1 UNK 0.2921 10 H1 0.2995 0.5826 2.6483 H 1 UNK 0.0647 11 H2 0.0149 -0.2354 -1.4466 H 1 UNK 0.0647 12 H3 2.0866 0.9439 -1.8288 H 1 UNK 0.0655 13 H4 2.3708 1.7641 2.2706 H 1 UNK 0.0655 @BOND 1 5 4 ar 2 5 6 ar 3 4 3 ar 4 1 6 1 5 6 7 ar 6 3 8 1 7 3 2 ar 8 7 2 ar 9 1 9 1 10 2 10 1 11 4 11 1 12 5 12 1 13 7 13 1 @MOLECULE FDBF07540 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 4.9390 -2.6700 -0.0620 N.am 1 UNK -0.3472 2 C 4.9610 -3.9860 -0.0690 C.2 1 UNK 0.1015 3 S 6.4140 -4.9600 -0.0890 S.3 1 UNK -0.0748 4 C1 5.7580 -6.6320 -0.0880 C.2 1 UNK -0.0155 5 C2 4.2510 -6.6570 -0.0800 C.2 1 UNK -0.0155 6 S1 3.5410 -5.0080 -0.0680 S.3 1 UNK -0.0748 7 H 5.7832 -2.1636 -0.0631 H 1 UNK 0.1433 8 H1 4.0783 -2.1921 -0.0556 H 1 UNK 0.1433 9 H2 6.3464 -7.4798 -0.0924 H 1 UNK 0.0699 10 H3 3.6908 -7.5237 -0.0813 H 1 UNK 0.0699 @BOND 1 1 2 1 2 2 3 1 3 2 6 2 4 3 4 1 5 4 5 2 6 5 6 1 7 1 7 1 8 1 8 1 9 4 9 1 10 5 10 1 @MOLECULE FDBF07541 36 38 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0519 2 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0601 3 C2 0.8160 -0.5400 1.1790 C.2 1 UNK 0.3109 4 O 1.8780 -1.3000 0.6890 O.3 1 UNK -0.4564 5 C3 1.4060 -1.7990 -0.5770 C.3 1 UNK 0.1291 6 C4 0.7640 -0.5270 -1.2140 C.3 1 UNK 0.0128 7 C5 -0.0360 -0.9770 -2.4160 C.3 1 UNK -0.0447 8 C6 0.9650 -1.4670 -3.4780 C.3 1 UNK -0.0399 9 C7 1.8330 -2.6070 -2.9540 C.3 1 UNK 0.0114 10 C8 2.3860 -2.2980 -1.5850 C.2 1 UNK -0.0131 11 C9 3.6650 -2.4250 -1.2750 C.2 1 UNK -0.0003 12 C10 4.6410 -2.8640 -2.2860 C.2 1 UNK 0.1817 13 C11 4.1650 -3.1100 -3.6580 C.2 1 UNK -0.0178 14 C12 2.8800 -2.9840 -3.9450 C.2 1 UNK -0.0704 15 O1 5.8120 -3.0200 -1.9950 O.2 1 UNK -0.2876 16 O2 0.5740 -0.3410 2.3460 O.2 1 UNK -0.2505 17 C13 0.9210 -3.8260 -2.8020 C.3 1 UNK -0.0522 18 C14 4.1280 -2.1170 0.1250 C.3 1 UNK -0.0360 19 H -0.5567 1.8708 0.8684 H 1 UNK 0.0238 20 H1 -0.4993 1.8808 -0.8779 H 1 UNK 0.0238 21 H2 0.9843 1.8963 0.0451 H 1 UNK 0.0238 22 H3 -1.0223 -0.3127 0.0228 H 1 UNK 0.0415 23 H4 0.8086 -2.6607 -0.3635 H 1 UNK 0.0785 24 H5 1.3816 0.2445 -1.6242 H 1 UNK 0.0348 25 H6 -0.6076 -0.1589 -2.8020 H 1 UNK 0.0270 26 H7 -0.7145 -1.7594 -2.1469 H 1 UNK 0.0270 27 H8 1.5975 -0.6515 -3.7603 H 1 UNK 0.0277 28 H9 0.4091 -1.8304 -4.3169 H 1 UNK 0.0277 29 H10 4.8342 -3.3807 -4.3955 H 1 UNK 0.0653 30 H11 2.5834 -3.1580 -4.9180 H 1 UNK 0.0582 31 H12 0.1469 -3.6066 -2.0966 H 1 UNK 0.0241 32 H13 1.4947 -4.6595 -2.4542 H 1 UNK 0.0241 33 H14 0.4835 -4.0644 -3.7489 H 1 UNK 0.0241 34 H15 3.2909 -1.8154 0.7193 H 1 UNK 0.0279 35 H16 4.8485 -1.3265 0.0966 H 1 UNK 0.0279 36 H17 4.5735 -2.9904 0.5536 H 1 UNK 0.0279 @BOND 1 1 2 1 2 2 3 1 3 2 6 1 4 3 4 1 5 3 16 2 6 4 5 1 7 5 6 1 8 5 10 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 9 17 1 14 9 14 1 15 10 11 2 16 11 12 1 17 11 18 1 18 12 13 1 19 12 15 2 20 13 14 2 21 1 19 1 22 1 20 1 23 1 21 1 24 2 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 13 29 1 32 14 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 FDBF07542 16 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3940 -8.3100 -0.4160 C.3 1 UNK -0.0382 2 C1 3.6580 -9.0690 -0.0050 C.3 1 UNK -0.0497 3 C2 3.7660 -7.6510 -0.5680 C.3 1 UNK -0.0497 4 C3 0.2200 -7.0390 0.2890 C.3 1 UNK -0.0497 5 C4 1.4830 -7.7970 0.7010 C.3 1 UNK -0.0382 6 C5 0.1110 -8.4570 0.8520 C.3 1 UNK -0.0497 7 H 1.5718 -8.5071 -1.0718 H 1 UNK 0.0303 8 H1 3.8603 -9.2506 1.0299 H 1 UNK 0.0268 9 H2 4.0863 -10.0171 -0.2551 H 1 UNK 0.0268 10 H3 4.0442 -6.8407 0.0731 H 1 UNK 0.0268 11 H4 4.3015 -7.1964 -1.3752 H 1 UNK 0.0268 12 H5 0.0188 -6.8575 -0.7461 H 1 UNK 0.0268 13 H6 -0.2086 -6.0909 0.5387 H 1 UNK 0.0268 14 H7 2.3045 -7.5994 1.3575 H 1 UNK 0.0303 15 H8 -0.1664 -9.2674 0.2107 H 1 UNK 0.0268 16 H9 -0.4253 -8.9117 1.6586 H 1 UNK 0.0268 @BOND 1 3 1 1 2 3 2 1 3 1 2 1 4 1 5 1 5 4 5 1 6 4 6 1 7 5 6 1 8 1 7 1 9 2 8 1 10 2 9 1 11 3 10 1 12 3 11 1 13 4 12 1 14 4 13 1 15 5 14 1 16 6 15 1 17 6 16 1 @MOLECULE FDBF07544 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3670 -1.6760 1.1110 N.am 1 UNK -0.3143 2 C 2.4570 -2.4470 1.2990 C.2 1 UNK 0.2002 3 O 3.3980 -2.3660 0.5330 O.2 1 UNK -0.2795 4 C1 1.3170 -0.7400 -0.0150 C.3 1 UNK 0.0294 5 C2 -0.0160 1.3060 0.0090 C.2 1 UNK -0.1012 6 C3 0.0020 -0.0040 0.0020 C.2 1 UNK -0.0742 7 H 0.6046 -1.7420 1.7304 H 1 UNK 0.1487 8 H1 2.4927 -3.1056 2.0927 H 1 UNK 0.1251 9 H2 2.1199 -0.0378 0.0689 H 1 UNK 0.0505 10 H3 1.4112 -1.2811 -0.9333 H 1 UNK 0.0505 11 H4 -0.9167 1.8096 0.0206 H 1 UNK 0.0532 12 H5 0.8705 1.8343 0.0029 H 1 UNK 0.0532 13 H6 -0.8846 -0.5321 0.0081 H 1 UNK 0.0582 @BOND 1 4 6 1 2 4 1 1 3 6 5 2 4 3 2 2 5 1 2 am 6 1 7 1 7 2 8 1 8 4 9 1 9 4 10 1 10 5 11 1 11 5 12 1 12 6 13 1 @MOLECULE FDBF07545 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.5070 -3.3870 2.4300 C.ar 1 UNK 0.0468 2 C1 2.9930 -3.0580 3.6570 C.ar 1 UNK -0.0117 3 S 2.8960 -4.3860 4.7220 S.2 1 UNK -0.1008 4 C2 2.1930 -5.4190 3.4900 C.ar 1 UNK -0.0096 5 C3 2.0520 -4.7550 2.3490 C.ar 1 UNK -0.0284 6 C4 1.4760 -5.3670 1.0980 C.3 1 UNK -0.0382 7 C5 1.8040 -6.8600 3.6990 C.3 1 UNK -0.0332 8 N 1.3670 -1.6760 1.1110 N.am 1 UNK -0.3144 9 C6 2.4570 -2.4470 1.2990 C.2 1 UNK 0.2446 10 O 3.3980 -2.3660 0.5330 O.2 1 UNK -0.2702 11 C7 1.3170 -0.7400 -0.0150 C.3 1 UNK 0.0004 12 H 3.3693 -2.1307 3.9091 H 1 UNK 0.0701 13 H1 1.4658 -4.6369 0.3159 H 1 UNK 0.0278 14 H2 0.4767 -5.6977 1.2902 H 1 UNK 0.0278 15 H3 2.0765 -6.2009 0.7997 H 1 UNK 0.0278 16 H4 1.4006 -7.2559 2.7905 H 1 UNK 0.0283 17 H5 1.0678 -6.9220 4.4730 H 1 UNK 0.0283 18 H6 2.6674 -7.4251 3.9820 H 1 UNK 0.0283 19 H7 0.6046 -1.7420 1.7304 H 1 UNK 0.1487 20 H8 2.2267 -0.8061 -0.5744 H 1 UNK 0.0426 21 H9 1.1974 0.2569 0.3549 H 1 UNK 0.0426 22 H10 0.4904 -0.9872 -0.6478 H 1 UNK 0.0426 @BOND 1 11 8 1 2 10 9 2 3 6 5 1 4 8 9 am 5 9 1 1 6 5 1 ar 7 5 4 ar 8 1 2 ar 9 4 7 1 10 4 3 ar 11 2 3 ar 12 2 12 1 13 6 13 1 14 6 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 22 11 22 1 @MOLECULE FDBF07546 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4800 -0.9680 -0.3970 C.3 1 UNK -0.0348 2 C1 1.2660 0.2420 0.1120 C.3 1 UNK 0.0774 3 O 1.5910 1.0960 -0.9870 O.3 1 UNK -0.3875 4 C2 2.5350 -0.2270 0.7760 C.ar 1 UNK -0.0192 5 C3 3.7500 0.3200 0.4070 C.ar 1 UNK -0.0534 6 C4 4.9140 -0.1060 1.0190 C.ar 1 UNK -0.0261 7 C5 4.8640 -1.0890 1.9940 C.ar 1 UNK 0.1234 8 C6 3.6470 -1.6390 2.3580 C.ar 1 UNK -0.0261 9 C7 2.4840 -1.2080 1.7490 C.ar 1 UNK -0.0534 10 F 6.0010 -1.5090 2.5890 F 1 UNK -0.2055 11 H -0.4211 -0.6353 -0.8685 H 1 UNK 0.0258 12 H1 0.2369 -1.6073 0.4259 H 1 UNK 0.0258 13 H2 1.0745 -1.5076 -1.1044 H 1 UNK 0.0258 14 H3 0.6715 0.7818 0.8192 H 1 UNK 0.0641 15 H4 2.1300 0.6069 -1.6282 H 1 UNK 0.2102 16 H5 3.7879 1.0462 -0.3252 H 1 UNK 0.0622 17 H6 5.8201 0.3081 0.7497 H 1 UNK 0.0646 18 H7 3.6083 -2.3711 3.0844 H 1 UNK 0.0646 19 H8 1.5769 -1.6185 2.0205 H 1 UNK 0.0622 @BOND 1 3 2 1 2 1 2 1 3 2 4 1 4 5 4 ar 5 5 6 ar 6 4 9 ar 7 6 7 ar 8 9 8 ar 9 7 8 ar 10 7 10 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 @MOLECULE FDBF07547 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4800 -0.9680 -0.3970 C.3 1 UNK -0.0321 2 C1 1.2660 0.2420 0.1120 C.3 1 UNK 0.0854 3 O 1.5910 1.0960 -0.9870 O.3 1 UNK -0.3845 4 C2 0.4160 1.0140 1.1230 C.3 1 UNK -0.0321 5 C3 2.5350 -0.2270 0.7760 C.ar 1 UNK -0.0165 6 C4 3.7500 0.3200 0.4070 C.ar 1 UNK -0.0532 7 C5 4.9140 -0.1060 1.0190 C.ar 1 UNK -0.0261 8 C6 4.8640 -1.0890 1.9940 C.ar 1 UNK 0.1234 9 C7 3.6470 -1.6390 2.3580 C.ar 1 UNK -0.0261 10 C8 2.4840 -1.2080 1.7490 C.ar 1 UNK -0.0532 11 F 6.0010 -1.5090 2.5890 F 1 UNK -0.2055 12 H 1.0746 -1.5078 -1.1041 H 1 UNK 0.0260 13 H1 -0.4209 -0.6353 -0.8688 H 1 UNK 0.0260 14 H2 0.2366 -1.6071 0.4259 H 1 UNK 0.0260 15 H3 2.1299 0.6068 -1.6282 H 1 UNK 0.2106 16 H4 -0.4849 1.3468 0.6512 H 1 UNK 0.0260 17 H5 0.9658 1.8601 1.4789 H 1 UNK 0.0260 18 H6 0.1725 0.3750 1.9460 H 1 UNK 0.0260 19 H7 3.7879 1.0462 -0.3252 H 1 UNK 0.0622 20 H8 5.8201 0.3081 0.7497 H 1 UNK 0.0646 21 H9 3.6083 -2.3711 3.0844 H 1 UNK 0.0646 22 H10 1.5769 -1.6185 2.0205 H 1 UNK 0.0622 @BOND 1 3 2 1 2 1 2 1 3 2 5 1 4 2 4 1 5 6 5 ar 6 6 7 ar 7 5 10 ar 8 7 8 ar 9 10 9 ar 10 8 9 ar 11 8 11 1 12 1 12 1 13 1 13 1 14 1 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 22 10 22 1 @MOLECULE FDBF07549 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7350 -4.0840 2.4680 C.3 1 UNK 0.0825 2 O -0.6810 -4.2210 2.2300 O.3 1 UNK -0.3434 3 C1 -1.1580 -5.2620 3.0920 C.3 1 UNK 0.1705 4 O1 -0.0520 -5.7820 3.8490 O.3 1 UNK -0.3461 5 C2 0.9160 -4.7050 3.8750 C.3 1 UNK 0.0769 6 C3 -2.2070 -4.6950 4.0500 C.3 1 UNK 0.0014 7 C4 -3.3890 -4.1480 3.2470 C.3 1 UNK -0.0482 8 C5 -4.0070 -5.2760 2.4170 C.3 1 UNK -0.0527 9 C6 -2.9560 -5.8340 1.4550 C.3 1 UNK -0.0482 10 C7 -1.7730 -6.3840 2.2540 C.3 1 UNK 0.0014 11 C8 1.1420 -2.6100 2.4710 C.3 1 UNK -0.0364 12 H 1.3368 -4.5543 1.7186 H 1 UNK 0.0617 13 H1 0.6911 -3.9972 4.6453 H 1 UNK 0.0587 14 H2 1.9157 -5.0252 4.0825 H 1 UNK 0.0587 15 H3 -1.7728 -3.9060 4.6278 H 1 UNK 0.0317 16 H4 -2.5485 -5.4700 4.7040 H 1 UNK 0.0317 17 H5 -4.1242 -3.7544 3.9175 H 1 UNK 0.0267 18 H6 -3.0485 -3.3707 2.5953 H 1 UNK 0.0267 19 H7 -4.3440 -6.0551 3.0684 H 1 UNK 0.0265 20 H8 -4.8365 -4.8954 1.8584 H 1 UNK 0.0265 21 H9 -3.3883 -6.6198 0.8715 H 1 UNK 0.0267 22 H10 -2.6161 -5.0535 0.8068 H 1 UNK 0.0267 23 H11 -1.0368 -6.7708 1.5807 H 1 UNK 0.0317 24 H12 -2.1120 -7.1668 2.8999 H 1 UNK 0.0317 25 H13 0.5698 -2.0835 3.2061 H 1 UNK 0.0255 26 H14 0.9577 -2.1871 1.5055 H 1 UNK 0.0255 27 H15 2.1832 -2.5280 2.7035 H 1 UNK 0.0255 @BOND 1 9 10 1 2 9 8 1 3 2 1 1 4 2 3 1 5 10 3 1 6 8 7 1 7 1 11 1 8 1 5 1 9 3 4 1 10 3 6 1 11 7 6 1 12 4 5 1 13 1 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 28 11 27 1 @MOLECULE FDBF07550 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7350 -4.0840 2.4680 C.3 1 UNK 0.0744 2 O -0.6810 -4.2210 2.2300 O.3 1 UNK -0.3463 3 C1 -1.1580 -5.2620 3.0920 C.3 1 UNK 0.1702 4 O1 -0.0520 -5.7820 3.8490 O.3 1 UNK -0.3463 5 C2 0.9160 -4.7050 3.8750 C.3 1 UNK 0.0744 6 C3 -2.2070 -4.6950 4.0500 C.3 1 UNK 0.0017 7 C4 -3.3890 -4.1480 3.2470 C.3 1 UNK -0.0449 8 C5 -4.0070 -5.2760 2.4170 C.3 1 UNK -0.0358 9 C6 -2.9560 -5.8340 1.4550 C.3 1 UNK -0.0449 10 C7 -1.7730 -6.3840 2.2540 C.3 1 UNK 0.0017 11 C8 -5.1920 -4.7310 1.6170 C.3 1 UNK -0.0349 12 C9 -5.8090 -5.8580 0.7870 C.3 1 UNK -0.0598 13 C10 -6.2420 -4.1720 2.5800 C.3 1 UNK -0.0598 14 C11 -4.7100 -3.6160 0.6860 C.3 1 UNK -0.0598 15 H 1.0278 -3.0549 2.4617 H 1 UNK 0.0584 16 H1 1.3352 -4.5569 1.7190 H 1 UNK 0.0584 17 H2 0.6911 -3.9972 4.6453 H 1 UNK 0.0584 18 H3 1.9157 -5.0252 4.0825 H 1 UNK 0.0584 19 H4 -1.7728 -3.9060 4.6278 H 1 UNK 0.0317 20 H5 -2.5485 -5.4700 4.7040 H 1 UNK 0.0317 21 H6 -4.1242 -3.7544 3.9175 H 1 UNK 0.0270 22 H7 -3.0485 -3.3707 2.5953 H 1 UNK 0.0270 23 H8 -4.3450 -6.0547 3.0684 H 1 UNK 0.0306 24 H9 -3.3883 -6.6198 0.8715 H 1 UNK 0.0270 25 H10 -2.6161 -5.0535 0.8068 H 1 UNK 0.0270 26 H11 -1.0368 -6.7708 1.5807 H 1 UNK 0.0317 27 H12 -2.1120 -7.1668 2.8999 H 1 UNK 0.0317 28 H13 -5.0746 -6.2485 0.1139 H 1 UNK 0.0235 29 H14 -6.6380 -5.4767 0.2282 H 1 UNK 0.0235 30 H15 -6.1460 -6.6372 1.4383 H 1 UNK 0.0235 31 H16 -7.0711 -3.7906 2.0214 H 1 UNK 0.0235 32 H17 -5.8100 -3.3836 3.1603 H 1 UNK 0.0235 33 H18 -6.5790 -4.9510 3.2316 H 1 UNK 0.0235 34 H19 -3.9759 -4.0062 0.0125 H 1 UNK 0.0235 35 H20 -4.2781 -2.8281 1.2669 H 1 UNK 0.0235 36 H21 -5.5391 -3.2342 0.1277 H 1 UNK 0.0235 @BOND 1 14 11 1 2 12 11 1 3 9 10 1 4 9 8 1 5 11 8 1 6 11 13 1 7 2 1 1 8 2 3 1 9 10 3 1 10 8 7 1 11 1 5 1 12 3 4 1 13 3 6 1 14 7 6 1 15 4 5 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 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 @MOLECULE FDBF07551 30 31 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8590 -2.0210 1.1550 N.4 1 UNK 0.2204 2 C 0.7350 -4.0840 2.4680 C.3 1 UNK 0.1246 3 O -0.6810 -4.2210 2.2300 O.3 1 UNK -0.3379 4 C1 -1.1580 -5.2620 3.0920 C.3 1 UNK 0.1708 5 O1 -0.0520 -5.7820 3.8490 O.3 1 UNK -0.3458 6 C2 0.9160 -4.7050 3.8750 C.3 1 UNK 0.0822 7 C3 -2.2070 -4.6950 4.0500 C.3 1 UNK 0.0014 8 C4 -3.3890 -4.1480 3.2470 C.3 1 UNK -0.0482 9 C5 -4.0070 -5.2760 2.4170 C.3 1 UNK -0.0527 10 C6 -2.9560 -5.8340 1.4550 C.3 1 UNK -0.0482 11 C7 -1.7730 -6.3840 2.2540 C.3 1 UNK 0.0014 12 C8 1.1420 -2.6100 2.4710 C.3 1 UNK -0.0062 13 H 1.1305 -1.0378 1.1571 H 1 UNK 0.1995 14 H1 -0.1383 -2.0979 0.9554 H 1 UNK 0.1995 15 H2 1.3884 -2.5184 0.4389 H 1 UNK 0.1995 16 H3 1.3368 -4.5543 1.7186 H 1 UNK 0.0674 17 H4 0.6911 -3.9972 4.6453 H 1 UNK 0.0589 18 H5 1.9157 -5.0252 4.0825 H 1 UNK 0.0589 19 H6 -1.7728 -3.9060 4.6278 H 1 UNK 0.0317 20 H7 -2.5485 -5.4700 4.7040 H 1 UNK 0.0317 21 H8 -4.1242 -3.7544 3.9175 H 1 UNK 0.0267 22 H9 -3.0485 -3.3707 2.5953 H 1 UNK 0.0267 23 H10 -4.3440 -6.0551 3.0684 H 1 UNK 0.0265 24 H11 -4.8365 -4.8954 1.8584 H 1 UNK 0.0265 25 H12 -3.3883 -6.6198 0.8715 H 1 UNK 0.0267 26 H13 -2.6161 -5.0535 0.8068 H 1 UNK 0.0267 27 H14 -1.0368 -6.7708 1.5807 H 1 UNK 0.0317 28 H15 -2.1120 -7.1668 2.8999 H 1 UNK 0.0317 29 H16 0.5867 -2.0882 3.2222 H 1 UNK 0.0840 30 H17 2.1882 -2.5293 2.6803 H 1 UNK 0.0840 @BOND 1 1 12 1 2 10 11 1 3 10 9 1 4 3 2 1 5 3 4 1 6 11 4 1 7 9 8 1 8 2 12 1 9 2 6 1 10 4 5 1 11 4 7 1 12 8 7 1 13 5 6 1 14 1 13 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 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 30 12 29 1 31 12 30 1 @MOLECULE FDBF07552 33 34 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8800 -0.5530 1.2200 C.3 1 UNK -0.0448 2 N 0.8590 -2.0210 1.1550 N.4 1 UNK 0.2267 3 C1 0.7350 -4.0840 2.4680 C.3 1 UNK 0.1247 4 O -0.6810 -4.2210 2.2300 O.3 1 UNK -0.3379 5 C2 -1.1580 -5.2620 3.0920 C.3 1 UNK 0.1708 6 O1 -0.0520 -5.7820 3.8490 O.3 1 UNK -0.3458 7 C3 0.9160 -4.7050 3.8750 C.3 1 UNK 0.0822 8 C4 -2.2070 -4.6950 4.0500 C.3 1 UNK 0.0014 9 C5 -3.3890 -4.1480 3.2470 C.3 1 UNK -0.0482 10 C6 -4.0070 -5.2760 2.4170 C.3 1 UNK -0.0527 11 C7 -2.9560 -5.8340 1.4550 C.3 1 UNK -0.0482 12 C8 -1.7730 -6.3840 2.2540 C.3 1 UNK 0.0014 13 C9 1.1420 -2.6100 2.4710 C.3 1 UNK -0.0047 14 H 0.6715 -0.1501 0.2510 H 1 UNK 0.0777 15 H1 1.8457 -0.2241 1.5428 H 1 UNK 0.0777 16 H2 0.1382 -0.2160 1.9136 H 1 UNK 0.0777 17 H3 1.5653 -2.3356 0.4898 H 1 UNK 0.2012 18 H4 -0.0698 -2.3201 0.8579 H 1 UNK 0.2012 19 H5 1.3368 -4.5543 1.7186 H 1 UNK 0.0674 20 H6 0.6911 -3.9972 4.6453 H 1 UNK 0.0589 21 H7 1.9157 -5.0252 4.0825 H 1 UNK 0.0589 22 H8 -1.7728 -3.9060 4.6278 H 1 UNK 0.0317 23 H9 -2.5485 -5.4700 4.7040 H 1 UNK 0.0317 24 H10 -4.1242 -3.7544 3.9175 H 1 UNK 0.0267 25 H11 -3.0485 -3.3707 2.5953 H 1 UNK 0.0267 26 H12 -4.3440 -6.0551 3.0684 H 1 UNK 0.0265 27 H13 -4.8365 -4.8954 1.8584 H 1 UNK 0.0265 28 H14 -3.3883 -6.6198 0.8715 H 1 UNK 0.0267 29 H15 -2.6161 -5.0535 0.8068 H 1 UNK 0.0267 30 H16 -1.0368 -6.7708 1.5807 H 1 UNK 0.0317 31 H17 -2.1120 -7.1668 2.8999 H 1 UNK 0.0317 32 H18 0.5867 -2.0882 3.2222 H 1 UNK 0.0840 33 H19 2.1882 -2.5293 2.6803 H 1 UNK 0.0840 @BOND 1 2 1 1 2 2 13 1 3 11 12 1 4 11 10 1 5 4 3 1 6 4 5 1 7 12 5 1 8 10 9 1 9 3 13 1 10 3 7 1 11 5 6 1 12 5 8 1 13 9 8 1 14 6 7 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 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 13 32 1 34 13 33 1 @MOLECULE FDBF07553 36 37 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.8000 -2.5170 0.1420 C.3 1 UNK -0.0365 2 C1 3.1970 -1.9640 0.4300 C.3 1 UNK -0.0245 3 N 0.8590 -2.0210 1.1550 N.4 1 UNK 0.2287 4 C2 0.7350 -4.0840 2.4680 C.3 1 UNK 0.1247 5 O -0.6810 -4.2210 2.2300 O.3 1 UNK -0.3379 6 C3 -1.1580 -5.2620 3.0920 C.3 1 UNK 0.1708 7 O1 -0.0520 -5.7820 3.8490 O.3 1 UNK -0.3458 8 C4 0.9160 -4.7050 3.8750 C.3 1 UNK 0.0822 9 C5 -2.2070 -4.6950 4.0500 C.3 1 UNK 0.0014 10 C6 -3.3890 -4.1480 3.2470 C.3 1 UNK -0.0482 11 C7 -4.0070 -5.2760 2.4170 C.3 1 UNK -0.0527 12 C8 -2.9560 -5.8340 1.4550 C.3 1 UNK -0.0482 13 C9 -1.7730 -6.3840 2.2540 C.3 1 UNK 0.0014 14 C10 1.1420 -2.6100 2.4710 C.3 1 UNK -0.0045 15 H 1.8263 -3.5862 0.1727 H 1 UNK 0.0811 16 H1 1.4821 -2.1959 -0.8279 H 1 UNK 0.0811 17 H2 3.5148 -2.2852 1.3999 H 1 UNK 0.0281 18 H3 3.1707 -0.8948 0.3992 H 1 UNK 0.0281 19 H4 3.8827 -2.3253 -0.3077 H 1 UNK 0.0281 20 H5 -0.0909 -2.2674 0.8767 H 1 UNK 0.2014 21 H6 0.9603 -1.0084 1.2240 H 1 UNK 0.2014 22 H7 1.3368 -4.5543 1.7186 H 1 UNK 0.0674 23 H8 0.6911 -3.9972 4.6453 H 1 UNK 0.0589 24 H9 1.9157 -5.0252 4.0825 H 1 UNK 0.0589 25 H10 -1.7728 -3.9060 4.6278 H 1 UNK 0.0317 26 H11 -2.5485 -5.4700 4.7040 H 1 UNK 0.0317 27 H12 -4.1242 -3.7544 3.9175 H 1 UNK 0.0267 28 H13 -3.0485 -3.3707 2.5953 H 1 UNK 0.0267 29 H14 -4.3440 -6.0551 3.0684 H 1 UNK 0.0265 30 H15 -4.8365 -4.8954 1.8584 H 1 UNK 0.0265 31 H16 -3.3883 -6.6198 0.8715 H 1 UNK 0.0267 32 H17 -2.6161 -5.0535 0.8068 H 1 UNK 0.0267 33 H18 -1.0368 -6.7708 1.5807 H 1 UNK 0.0317 34 H19 -2.1120 -7.1668 2.8999 H 1 UNK 0.0317 35 H20 0.5867 -2.0882 3.2222 H 1 UNK 0.0840 36 H21 2.1882 -2.5293 2.6803 H 1 UNK 0.0840 @BOND 1 1 2 1 2 1 3 1 3 3 14 1 4 12 13 1 5 12 11 1 6 5 4 1 7 5 6 1 8 13 6 1 9 11 10 1 10 4 14 1 11 4 8 1 12 6 7 1 13 6 9 1 14 10 9 1 15 7 8 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 3 21 1 23 4 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 12 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 14 36 1 @MOLECULE FDBF07554 42 43 0 0 0 SMALL GASTEIGER @ATOM 1 N 0.8590 -2.0210 1.1550 N.4 1 UNK 0.2204 2 C 0.7350 -4.0840 2.4680 C.3 1 UNK 0.1246 3 O -0.6810 -4.2210 2.2300 O.3 1 UNK -0.3379 4 C1 -1.1580 -5.2620 3.0920 C.3 1 UNK 0.1708 5 O1 -0.0520 -5.7820 3.8490 O.3 1 UNK -0.3458 6 C2 0.9160 -4.7050 3.8750 C.3 1 UNK 0.0822 7 C3 -2.2070 -4.6950 4.0500 C.3 1 UNK 0.0017 8 C4 -3.3890 -4.1480 3.2470 C.3 1 UNK -0.0449 9 C5 -4.0070 -5.2760 2.4170 C.3 1 UNK -0.0358 10 C6 -2.9560 -5.8340 1.4550 C.3 1 UNK -0.0449 11 C7 -1.7730 -6.3840 2.2540 C.3 1 UNK 0.0017 12 C8 1.1420 -2.6100 2.4710 C.3 1 UNK -0.0062 13 C9 -5.1920 -4.7310 1.6170 C.3 1 UNK -0.0349 14 C10 -5.8090 -5.8580 0.7870 C.3 1 UNK -0.0598 15 C11 -6.2420 -4.1720 2.5800 C.3 1 UNK -0.0598 16 C12 -4.7100 -3.6160 0.6860 C.3 1 UNK -0.0598 17 H 1.1305 -1.0378 1.1571 H 1 UNK 0.1995 18 H1 -0.1383 -2.0979 0.9554 H 1 UNK 0.1995 19 H2 1.3884 -2.5184 0.4389 H 1 UNK 0.1995 20 H3 1.3368 -4.5543 1.7186 H 1 UNK 0.0674 21 H4 0.6911 -3.9972 4.6453 H 1 UNK 0.0589 22 H5 1.9157 -5.0252 4.0825 H 1 UNK 0.0589 23 H6 -1.7728 -3.9060 4.6278 H 1 UNK 0.0317 24 H7 -2.5485 -5.4700 4.7040 H 1 UNK 0.0317 25 H8 -4.1242 -3.7544 3.9175 H 1 UNK 0.0270 26 H9 -3.0485 -3.3707 2.5953 H 1 UNK 0.0270 27 H10 -4.3450 -6.0547 3.0684 H 1 UNK 0.0306 28 H11 -3.3883 -6.6198 0.8715 H 1 UNK 0.0270 29 H12 -2.6161 -5.0535 0.8068 H 1 UNK 0.0270 30 H13 -1.0368 -6.7708 1.5807 H 1 UNK 0.0317 31 H14 -2.1120 -7.1668 2.8999 H 1 UNK 0.0317 32 H15 0.5867 -2.0882 3.2222 H 1 UNK 0.0840 33 H16 2.1882 -2.5293 2.6803 H 1 UNK 0.0840 34 H17 -5.0746 -6.2485 0.1139 H 1 UNK 0.0235 35 H18 -6.6380 -5.4767 0.2282 H 1 UNK 0.0235 36 H19 -6.1460 -6.6372 1.4383 H 1 UNK 0.0235 37 H20 -7.0711 -3.7906 2.0214 H 1 UNK 0.0235 38 H21 -5.8100 -3.3836 3.1603 H 1 UNK 0.0235 39 H22 -6.5790 -4.9510 3.2316 H 1 UNK 0.0235 40 H23 -3.9759 -4.0062 0.0125 H 1 UNK 0.0235 41 H24 -4.2781 -2.8281 1.2669 H 1 UNK 0.0235 42 H25 -5.5391 -3.2342 0.1277 H 1 UNK 0.0235 @BOND 1 16 13 1 2 14 13 1 3 1 12 1 4 10 11 1 5 10 9 1 6 13 9 1 7 13 15 1 8 3 2 1 9 3 4 1 10 11 4 1 11 9 8 1 12 2 12 1 13 2 6 1 14 4 5 1 15 4 7 1 16 8 7 1 17 5 6 1 18 1 17 1 19 1 18 1 20 1 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 8 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 14 34 1 36 14 35 1 37 14 36 1 38 15 37 1 39 15 38 1 40 15 39 1 41 16 40 1 42 16 41 1 43 16 42 1 @MOLECULE FDBF07555 23 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8800 -0.5530 1.2200 C.3 1 UNK -0.0324 2 C1 0.3640 1.5520 -0.0240 C.3 1 UNK -0.0605 3 C2 0.3410 0.0230 -0.0910 C.3 1 UNK -0.0154 4 C3 1.8000 -2.5170 0.1420 C.3 1 UNK -0.0351 5 C4 3.1970 -1.9640 0.4300 C.3 1 UNK -0.0245 6 N 0.8590 -2.0210 1.1550 N.4 1 UNK 0.2329 7 C5 1.1420 -2.6100 2.4710 C.3 1 UNK -0.0431 8 H 0.2676 -0.2231 2.0330 H 1 UNK 0.0814 9 H1 1.8845 -0.2169 1.3711 H 1 UNK 0.0814 10 H2 -0.0129 1.9549 -0.9408 H 1 UNK 0.0232 11 H3 1.3689 1.8873 0.1265 H 1 UNK 0.0232 12 H4 -0.2479 1.8826 0.7891 H 1 UNK 0.0232 13 H5 0.9529 -0.3076 -0.9041 H 1 UNK 0.0314 14 H6 -0.6639 -0.3124 -0.2415 H 1 UNK 0.0314 15 H7 1.8263 -3.5862 0.1727 H 1 UNK 0.0811 16 H8 1.4821 -2.1959 -0.8279 H 1 UNK 0.0811 17 H9 3.5148 -2.2852 1.3999 H 1 UNK 0.0281 18 H10 3.1707 -0.8948 0.3992 H 1 UNK 0.0281 19 H11 3.8827 -2.3253 -0.3077 H 1 UNK 0.0281 20 H12 -0.0794 -2.3093 0.8779 H 1 UNK 0.2030 21 H13 2.1232 -2.3228 2.7867 H 1 UNK 0.0777 22 H14 1.0868 -3.6765 2.4038 H 1 UNK 0.0777 23 H15 0.4221 -2.2597 3.1808 H 1 UNK 0.0777 @BOND 1 3 2 1 2 3 1 1 3 4 5 1 4 4 6 1 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 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 5 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 7 23 1 @MOLECULE FDBF07556 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8800 -0.5530 1.2200 C.3 1 UNK -0.0430 2 C1 1.8000 -2.5170 0.1420 C.3 1 UNK -0.0350 3 C2 3.1970 -1.9640 0.4300 C.3 1 UNK -0.0245 4 N 0.8590 -2.0210 1.1550 N.4 1 UNK 0.2348 5 C3 0.7350 -4.0840 2.4680 C.3 1 UNK 0.1247 6 O -0.6810 -4.2210 2.2300 O.3 1 UNK -0.3379 7 C4 -1.1580 -5.2620 3.0920 C.3 1 UNK 0.1708 8 O1 -0.0520 -5.7820 3.8490 O.3 1 UNK -0.3458 9 C5 0.9160 -4.7050 3.8750 C.3 1 UNK 0.0822 10 C6 -2.2070 -4.6950 4.0500 C.3 1 UNK 0.0014 11 C7 -3.3890 -4.1480 3.2470 C.3 1 UNK -0.0482 12 C8 -4.0070 -5.2760 2.4170 C.3 1 UNK -0.0527 13 C9 -2.9560 -5.8340 1.4550 C.3 1 UNK -0.0482 14 C10 -1.7730 -6.3840 2.2540 C.3 1 UNK 0.0014 15 C11 1.1420 -2.6100 2.4710 C.3 1 UNK -0.0030 16 H 0.6715 -0.1501 0.2510 H 1 UNK 0.0778 17 H1 1.8457 -0.2241 1.5428 H 1 UNK 0.0778 18 H2 0.1382 -0.2160 1.9136 H 1 UNK 0.0778 19 H3 1.8263 -3.5862 0.1727 H 1 UNK 0.0812 20 H4 1.4821 -2.1959 -0.8279 H 1 UNK 0.0812 21 H5 3.5148 -2.2852 1.3999 H 1 UNK 0.0281 22 H6 3.1707 -0.8948 0.3992 H 1 UNK 0.0281 23 H7 3.8827 -2.3253 -0.3077 H 1 UNK 0.0281 24 H8 -0.0794 -2.3093 0.8779 H 1 UNK 0.2031 25 H9 1.3368 -4.5543 1.7186 H 1 UNK 0.0674 26 H10 0.6911 -3.9972 4.6453 H 1 UNK 0.0589 27 H11 1.9157 -5.0252 4.0825 H 1 UNK 0.0589 28 H12 -1.7728 -3.9060 4.6278 H 1 UNK 0.0317 29 H13 -2.5485 -5.4700 4.7040 H 1 UNK 0.0317 30 H14 -4.1242 -3.7544 3.9175 H 1 UNK 0.0267 31 H15 -3.0485 -3.3707 2.5953 H 1 UNK 0.0267 32 H16 -4.3440 -6.0551 3.0684 H 1 UNK 0.0265 33 H17 -4.8365 -4.8954 1.8584 H 1 UNK 0.0265 34 H18 -3.3883 -6.6198 0.8715 H 1 UNK 0.0267 35 H19 -2.6161 -5.0535 0.8068 H 1 UNK 0.0267 36 H20 -1.0368 -6.7708 1.5807 H 1 UNK 0.0317 37 H21 -2.1120 -7.1668 2.8999 H 1 UNK 0.0317 38 H22 0.5867 -2.0882 3.2222 H 1 UNK 0.0841 39 H23 2.1882 -2.5293 2.6803 H 1 UNK 0.0841 @BOND 1 2 3 1 2 2 4 1 3 4 1 1 4 4 15 1 5 13 14 1 6 13 12 1 7 6 5 1 8 6 7 1 9 14 7 1 10 12 11 1 11 5 15 1 12 5 9 1 13 7 8 1 14 7 10 1 15 11 10 1 16 8 9 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 3 22 1 24 3 23 1 25 4 24 1 26 5 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 37 14 36 1 38 14 37 1 39 15 38 1 40 15 39 1 @MOLECULE FDBF07557 45 46 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.8800 -0.5530 1.2200 C.3 1 UNK -0.0448 2 N 0.8590 -2.0210 1.1550 N.4 1 UNK 0.2267 3 C1 0.7350 -4.0840 2.4680 C.3 1 UNK 0.1247 4 O -0.6810 -4.2210 2.2300 O.3 1 UNK -0.3379 5 C2 -1.1580 -5.2620 3.0920 C.3 1 UNK 0.1708 6 O1 -0.0520 -5.7820 3.8490 O.3 1 UNK -0.3458 7 C3 0.9160 -4.7050 3.8750 C.3 1 UNK 0.0822 8 C4 -2.2070 -4.6950 4.0500 C.3 1 UNK 0.0017 9 C5 -3.3890 -4.1480 3.2470 C.3 1 UNK -0.0449 10 C6 -4.0070 -5.2760 2.4170 C.3 1 UNK -0.0358 11 C7 -2.9560 -5.8340 1.4550 C.3 1 UNK -0.0449 12 C8 -1.7730 -6.3840 2.2540 C.3 1 UNK 0.0017 13 C9 1.1420 -2.6100 2.4710 C.3 1 UNK -0.0047 14 C10 -5.1920 -4.7310 1.6170 C.3 1 UNK -0.0349 15 C11 -5.8090 -5.8580 0.7870 C.3 1 UNK -0.0598 16 C12 -6.2420 -4.1720 2.5800 C.3 1 UNK -0.0598 17 C13 -4.7100 -3.6160 0.6860 C.3 1 UNK -0.0598 18 H 0.6715 -0.1501 0.2510 H 1 UNK 0.0777 19 H1 1.8457 -0.2241 1.5428 H 1 UNK 0.0777 20 H2 0.1382 -0.2160 1.9136 H 1 UNK 0.0777 21 H3 1.5653 -2.3356 0.4898 H 1 UNK 0.2012 22 H4 -0.0698 -2.3201 0.8579 H 1 UNK 0.2012 23 H5 1.3368 -4.5543 1.7186 H 1 UNK 0.0674 24 H6 0.6911 -3.9972 4.6453 H 1 UNK 0.0589 25 H7 1.9157 -5.0252 4.0825 H 1 UNK 0.0589 26 H8 -1.7728 -3.9060 4.6278 H 1 UNK 0.0317 27 H9 -2.5485 -5.4700 4.7040 H 1 UNK 0.0317 28 H10 -4.1242 -3.7544 3.9175 H 1 UNK 0.0270 29 H11 -3.0485 -3.3707 2.5953 H 1 UNK 0.0270 30 H12 -4.3450 -6.0547 3.0684 H 1 UNK 0.0306 31 H13 -3.3883 -6.6198 0.8715 H 1 UNK 0.0270 32 H14 -2.6161 -5.0535 0.8068 H 1 UNK 0.0270 33 H15 -1.0368 -6.7708 1.5807 H 1 UNK 0.0317 34 H16 -2.1120 -7.1668 2.8999 H 1 UNK 0.0317 35 H17 0.5867 -2.0882 3.2222 H 1 UNK 0.0840 36 H18 2.1882 -2.5293 2.6803 H 1 UNK 0.0840 37 H19 -5.0746 -6.2485 0.1139 H 1 UNK 0.0235 38 H20 -6.6380 -5.4767 0.2282 H 1 UNK 0.0235 39 H21 -6.1460 -6.6372 1.4383 H 1 UNK 0.0235 40 H22 -7.0711 -3.7906 2.0214 H 1 UNK 0.0235 41 H23 -5.8100 -3.3836 3.1603 H 1 UNK 0.0235 42 H24 -6.5790 -4.9510 3.2316 H 1 UNK 0.0235 43 H25 -3.9759 -4.0062 0.0125 H 1 UNK 0.0235 44 H26 -4.2781 -2.8281 1.2669 H 1 UNK 0.0235 45 H27 -5.5391 -3.2342 0.1277 H 1 UNK 0.0235 @BOND 1 17 14 1 2 15 14 1 3 2 1 1 4 2 13 1 5 11 12 1 6 11 10 1 7 14 10 1 8 14 16 1 9 4 3 1 10 4 5 1 11 12 5 1 12 10 9 1 13 3 13 1 14 3 7 1 15 5 6 1 16 5 8 1 17 9 8 1 18 6 7 1 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 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 11 31 1 33 11 32 1 34 12 33 1 35 12 34 1 36 13 35 1 37 13 36 1 38 15 37 1 39 15 38 1 40 15 39 1 41 16 40 1 42 16 41 1 43 16 42 1 44 17 43 1 45 17 44 1 46 17 45 1 @MOLECULE FDBF07558 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7350 -4.0840 2.4680 C.3 1 UNK 0.0744 2 O -0.6810 -4.2210 2.2300 O.3 1 UNK -0.3463 3 C1 -1.1580 -5.2620 3.0920 C.3 1 UNK 0.1701 4 O1 -0.0520 -5.7820 3.8490 O.3 1 UNK -0.3463 5 C2 0.9160 -4.7050 3.8750 C.3 1 UNK 0.0744 6 C3 -2.2070 -4.6950 4.0500 C.3 1 UNK 0.0014 7 C4 -3.3890 -4.1480 3.2470 C.3 1 UNK -0.0482 8 C5 -4.0070 -5.2760 2.4170 C.3 1 UNK -0.0527 9 C6 -2.9560 -5.8340 1.4550 C.3 1 UNK -0.0482 10 C7 -1.7730 -6.3840 2.2540 C.3 1 UNK 0.0014 11 H 1.0278 -3.0549 2.4617 H 1 UNK 0.0584 12 H1 1.3352 -4.5569 1.7190 H 1 UNK 0.0584 13 H2 0.6911 -3.9972 4.6453 H 1 UNK 0.0584 14 H3 1.9157 -5.0252 4.0825 H 1 UNK 0.0584 15 H4 -1.7728 -3.9060 4.6278 H 1 UNK 0.0317 16 H5 -2.5485 -5.4700 4.7040 H 1 UNK 0.0317 17 H6 -3.0483 -3.3709 2.5952 H 1 UNK 0.0267 18 H7 -4.1241 -3.7542 3.9174 H 1 UNK 0.0267 19 H8 -4.8360 -4.8949 1.8580 H 1 UNK 0.0265 20 H9 -4.3448 -6.0550 3.0682 H 1 UNK 0.0265 21 H10 -2.6162 -5.0537 0.8065 H 1 UNK 0.0267 22 H11 -3.3884 -6.6200 0.8718 H 1 UNK 0.0267 23 H12 -2.1120 -7.1668 2.8999 H 1 UNK 0.0317 24 H13 -1.0368 -6.7708 1.5807 H 1 UNK 0.0317 @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 6 7 1 9 7 8 1 10 8 9 1 11 9 10 1 12 1 11 1 13 1 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 FDBF07559 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4140 2.4690 -1.9340 C.3 1 UNK -0.0356 2 C1 0.7850 1.0750 -1.9420 C.3 1 UNK 0.0912 3 O 0.8280 0.5110 -0.6210 O.3 1 UNK -0.3735 4 C2 2.0450 -0.2680 -0.5380 C.3 1 UNK 0.0512 5 C3 2.1260 -0.9600 -1.9220 C.3 1 UNK 0.0087 6 C4 1.5890 0.1420 -2.8680 C.3 1 UNK 0.1482 7 O1 2.6690 0.8520 -3.4770 O.3 1 UNK -0.3787 8 C5 0.6930 -0.4580 -3.9210 C.2 1 UNK 0.1543 9 O2 -0.4760 -0.1570 -3.9610 O.2 1 UNK -0.2979 10 H 0.8507 3.1108 -1.2893 H 1 UNK 0.0256 11 H1 1.4097 2.8679 -2.9268 H 1 UNK 0.0256 12 H2 2.4217 2.4036 -1.5803 H 1 UNK 0.0256 13 H3 -0.2256 1.1658 -2.2816 H 1 UNK 0.0626 14 H4 1.9834 -0.9911 0.2482 H 1 UNK 0.0561 15 H5 2.9067 0.3270 -0.3183 H 1 UNK 0.0561 16 H6 1.5103 -1.8345 -1.9556 H 1 UNK 0.0320 17 H7 3.1074 -1.3034 -2.1747 H 1 UNK 0.0320 18 H8 3.2359 1.2318 -2.7875 H 1 UNK 0.2108 19 H9 1.0781 -1.1256 -4.6074 H 1 UNK 0.1058 @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 6 7 1 9 8 9 2 10 1 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 7 18 1 19 8 19 1 @MOLECULE FDBF07560 18 18 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.6000 -2.2730 -3.2830 C.3 1 UNK 0.0502 2 O 3.1730 -3.5450 -2.7920 O.3 1 UNK -0.3770 3 C1 3.9080 -4.0090 -1.6570 C.3 1 UNK 0.0760 4 C2 5.3820 -4.1700 -2.0370 C.3 1 UNK 0.1043 5 C3 5.9190 -2.8290 -2.5460 C.3 1 UNK 0.0853 6 C4 5.0620 -2.3630 -3.7270 C.3 1 UNK -0.0008 7 O1 6.1300 -4.5790 -0.8890 O.3 1 UNK -0.3870 8 O2 7.2750 -2.9850 -2.9710 O.3 1 UNK -0.3891 9 H 3.5070 -1.5416 -2.5075 H 1 UNK 0.0560 10 H1 2.9909 -1.9889 -4.1156 H 1 UNK 0.0560 11 H2 3.5161 -4.9526 -1.3393 H 1 UNK 0.0586 12 H3 3.8197 -3.3006 -0.8600 H 1 UNK 0.0586 13 H4 5.4771 -4.9107 -2.8033 H 1 UNK 0.0642 14 H5 5.8780 -2.1031 -1.7609 H 1 UNK 0.0620 15 H6 5.3965 -1.4008 -4.0543 H 1 UNK 0.0313 16 H7 5.1507 -3.0610 -4.5331 H 1 UNK 0.0313 17 H8 6.0455 -3.9091 -0.1925 H 1 UNK 0.2100 18 H9 7.3171 -3.6424 -3.6830 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 7 1 7 5 6 1 8 5 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 6 15 1 16 6 16 1 17 7 17 1 18 8 18 1 @MOLECULE FDBF07561 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.5320 -4.4450 -2.4830 S.3 1 UNK -0.1058 2 O 2.5750 -4.7630 -1.5720 O.3 1 UNK -0.2810 3 O1 0.3010 -5.1540 -2.4640 O.3 1 UNK -0.2810 4 C 1.2370 -2.6560 -2.5130 C.3 1 UNK 0.0464 5 H 3.3331 -4.1794 -1.7320 H 1 UNK 0.2417 6 H1 -0.2857 -4.8017 -3.1514 H 1 UNK 0.2417 7 H2 0.4497 -2.4359 -3.2033 H 1 UNK 0.0459 8 H3 2.1303 -2.1523 -2.8183 H 1 UNK 0.0459 9 H4 0.9570 -2.3242 -1.5350 H 1 UNK 0.0459 @BOND 1 4 1 1 2 1 3 1 3 1 2 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF07562 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 S 1.5320 -4.4450 -2.4830 S.3 1 UNK -0.1026 2 O 2.5750 -4.7630 -1.5720 O.3 1 UNK -0.2808 3 O1 0.3010 -5.1540 -2.4640 O.3 1 UNK -0.2808 4 C 0.5350 -0.6810 -1.1530 C.3 1 UNK -0.0638 5 C1 0.7840 -2.1900 -1.1280 C.3 1 UNK -0.0369 6 C2 1.2370 -2.6560 -2.5130 C.3 1 UNK 0.0575 7 H 3.3331 -4.1794 -1.7320 H 1 UNK 0.2417 8 H1 -0.2857 -4.8017 -3.1514 H 1 UNK 0.2417 9 H2 0.2182 -0.3557 -0.1841 H 1 UNK 0.0230 10 H3 -0.2261 -0.4569 -1.8710 H 1 UNK 0.0230 11 H4 1.4387 -0.1748 -1.4214 H 1 UNK 0.0230 12 H5 1.5450 -2.4139 -0.4099 H 1 UNK 0.0278 13 H6 -0.1199 -2.6959 -0.8598 H 1 UNK 0.0278 14 H7 0.4760 -2.4321 -3.2311 H 1 UNK 0.0495 15 H8 2.1409 -2.1501 -2.7813 H 1 UNK 0.0495 @BOND 1 6 1 1 2 6 5 1 3 1 3 1 4 1 2 1 5 4 5 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 6 14 1 14 6 15 1 @MOLECULE FDBF07563 24 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0570 -2.5130 -1.0290 C.3 1 UNK -0.0358 2 C1 1.8520 0.6430 -2.1620 C.3 1 UNK -0.0575 3 C2 1.0310 -0.2190 -1.2000 C.3 1 UNK -0.0094 4 C3 1.9540 -0.8120 -0.1330 C.3 1 UNK -0.0575 5 C4 -0.0370 0.6450 -0.5270 C.3 1 UNK -0.0575 6 C5 0.3560 -1.3500 -1.9780 C.3 1 UNK 0.0654 7 O -0.8640 -0.8750 -2.5480 O.3 1 UNK -0.3886 8 C6 1.2880 -1.8290 -3.0930 C.3 1 UNK -0.0358 9 H -0.4152 -3.3045 -1.5725 H 1 UNK 0.0257 10 H1 -0.5941 -2.1783 -0.2487 H 1 UNK 0.0257 11 H2 0.9713 -2.8693 -0.6023 H 1 UNK 0.0257 12 H3 1.2070 1.0578 -2.9082 H 1 UNK 0.0236 13 H4 2.5996 0.0392 -2.6325 H 1 UNK 0.0236 14 H5 2.3233 1.4346 -1.6179 H 1 UNK 0.0236 15 H6 2.7011 -1.4164 -0.6036 H 1 UNK 0.0236 16 H7 1.3803 -1.4140 0.5403 H 1 UNK 0.0236 17 H8 2.4260 -0.0202 0.4103 H 1 UNK 0.0236 18 H9 -0.6824 1.0597 -1.2729 H 1 UNK 0.0236 19 H10 0.4350 1.4367 0.0164 H 1 UNK 0.0236 20 H11 -0.6107 0.0429 0.1463 H 1 UNK 0.0236 21 H12 -0.6745 -0.1379 -3.1494 H 1 UNK 0.2102 22 H13 1.4973 -1.0162 -3.7567 H 1 UNK 0.0257 23 H14 0.8164 -2.6209 -3.6365 H 1 UNK 0.0257 24 H15 2.2021 -2.1849 -2.6655 H 1 UNK 0.0257 @BOND 1 8 6 1 2 7 6 1 3 2 3 1 4 6 3 1 5 6 1 1 6 3 5 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 4 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 8 22 1 22 8 23 1 23 8 24 1 @MOLECULE FDBF07564 27 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0570 -2.5130 -1.0290 C.3 1 UNK -0.0356 2 C1 1.8520 0.6430 -2.1620 C.3 1 UNK -0.0575 3 C2 1.0310 -0.2190 -1.2000 C.3 1 UNK -0.0092 4 C3 1.9540 -0.8120 -0.1330 C.3 1 UNK -0.0575 5 C4 -0.0370 0.6450 -0.5270 C.3 1 UNK -0.0575 6 C5 0.3560 -1.3500 -1.9780 C.3 1 UNK 0.0679 7 O -0.8640 -0.8750 -2.5480 O.3 1 UNK -0.3883 8 C6 1.2880 -1.8290 -3.0930 C.3 1 UNK -0.0266 9 C7 1.2460 -0.8350 -4.2550 C.3 1 UNK -0.0627 10 H -0.4152 -3.3045 -1.5725 H 1 UNK 0.0257 11 H1 -0.5941 -2.1783 -0.2487 H 1 UNK 0.0257 12 H2 0.9713 -2.8693 -0.6023 H 1 UNK 0.0257 13 H3 1.2070 1.0578 -2.9082 H 1 UNK 0.0236 14 H4 2.5996 0.0392 -2.6325 H 1 UNK 0.0236 15 H5 2.3233 1.4346 -1.6179 H 1 UNK 0.0236 16 H6 2.7011 -1.4164 -0.6036 H 1 UNK 0.0236 17 H7 1.3803 -1.4140 0.5403 H 1 UNK 0.0236 18 H8 2.4260 -0.0202 0.4103 H 1 UNK 0.0236 19 H9 -0.6824 1.0597 -1.2729 H 1 UNK 0.0236 20 H10 0.4350 1.4367 0.0164 H 1 UNK 0.0236 21 H11 -0.6107 0.0429 0.1463 H 1 UNK 0.0236 22 H12 -0.6745 -0.1379 -3.1494 H 1 UNK 0.2102 23 H13 2.2877 -1.8968 -2.7177 H 1 UNK 0.0290 24 H14 0.9694 -2.7914 -3.4353 H 1 UNK 0.0290 25 H15 1.5646 0.1274 -3.9128 H 1 UNK 0.0231 26 H16 0.2463 -0.7671 -4.6303 H 1 UNK 0.0231 27 H17 1.8977 -1.1700 -5.0347 H 1 UNK 0.0231 @BOND 1 9 8 1 2 8 6 1 3 7 6 1 4 2 3 1 5 6 3 1 6 6 1 1 7 3 5 1 8 3 4 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 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 23 8 24 1 24 9 25 1 25 9 26 1 26 9 27 1 @MOLECULE FDBF07566 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3902 -0.5146 0.0307 C.ar 1 UNK -0.0585 2 C1 -0.2736 -1.3463 0.1492 C.ar 1 UNK -0.0390 3 C2 1.0184 -0.8064 0.1495 C.ar 1 UNK 0.0531 4 C3 1.1776 0.5922 0.0278 C.ar 1 UNK 0.0804 5 C4 0.0516 1.4205 -0.0908 C.ar 1 UNK 0.0610 6 C5 -1.2290 0.8639 -0.0888 C.ar 1 UNK -0.0419 7 Cl 0.1702 3.1390 -0.2430 Cl 1 UNK -0.0820 8 Cl1 2.7812 1.2671 0.0272 Cl 1 UNK -0.0801 9 N 2.1717 -1.6122 0.2683 N.am 1 UNK -0.2869 10 C6 2.2604 -2.9659 0.3955 C.2 1 UNK 0.2042 11 O 3.3326 -3.5510 0.4927 O.2 1 UNK -0.2792 12 H -2.3900 -0.9448 0.0319 H 1 UNK 0.0619 13 H1 -0.4542 -2.4126 0.2398 H 1 UNK 0.0637 14 H2 -2.1066 1.5003 -0.1801 H 1 UNK 0.0633 15 H3 3.0710 -1.1379 0.2610 H 1 UNK 0.1546 16 H4 1.3064 -3.5083 0.4059 H 1 UNK 0.1255 @BOND 1 1 2 ar 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 1 6 ar 7 5 7 1 8 4 8 1 9 3 9 1 10 9 10 am 11 10 11 2 12 1 12 1 13 2 13 1 14 6 14 1 15 9 15 1 16 10 16 1 @MOLECULE FDBF07567 14 14 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3790 0.0100 C.ar 1 UNK -0.0221 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.0629 3 C2 1.2100 -0.6800 -0.0120 C.ar 1 UNK 0.0909 4 C3 2.3990 0.0280 -0.0200 C.ar 1 UNK 0.1654 5 C4 2.3800 1.4110 -0.0130 C.ar 1 UNK 0.0909 6 C5 1.1720 2.0870 0.0020 C.ar 1 UNK 0.0629 7 Cl 1.1480 3.8230 0.0110 Cl 1 UNK -0.0819 8 Cl1 3.8710 2.2990 -0.0240 Cl 1 UNK -0.0796 9 Cl2 1.2340 -2.4160 -0.0220 Cl 1 UNK -0.0796 10 Cl3 -1.4890 -0.8920 0.0120 Cl 1 UNK -0.0819 11 N 3.6910 -0.6950 -0.0370 N.pl3 1 UNK 0.0594 12 O 4.2330 -0.9970 1.0100 O.2 1 UNK -0.1260 13 O1 4.2110 -0.9870 -1.0990 O.2 1 UNK -0.1260 14 H -0.9176 1.8828 0.0219 H 1 UNK 0.0648 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 10 1 5 3 4 ar 6 3 9 1 7 4 5 ar 8 4 11 1 9 5 6 ar 10 5 8 1 11 6 7 1 12 11 12 2 13 11 13 2 14 1 14 1 @MOLECULE FDBF07568 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0762 -0.0065 -0.1010 C.3 1 UNK -0.0025 2 N 2.4962 0.0279 0.1415 N.am 1 UNK -0.3470 3 C1 3.1551 -0.9074 0.8881 C.2 1 UNK 0.0343 4 S 4.7628 -0.7204 1.2676 S.2 1 UNK -0.0442 5 H 0.8829 0.4036 -1.0948 H 1 UNK 0.0425 6 H1 0.5845 0.6125 0.6537 H 1 UNK 0.0425 7 H2 0.7002 -1.0307 -0.0353 H 1 UNK 0.0425 8 H3 3.0230 0.8575 -0.1128 H 1 UNK 0.1457 9 H4 2.5353 -1.7662 1.1917 H 1 UNK 0.0861 @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 3 9 1 @MOLECULE FDBF07569 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C 6.2660 5.2250 2.7880 C.3 1 UNK 0.2984 2 F 6.2950 5.9840 3.9630 F 1 UNK -0.2031 3 F1 7.3140 4.2990 2.8050 F 1 UNK -0.2031 4 C1 4.9310 4.4840 2.6910 C.3 1 UNK 0.2984 5 F2 3.8830 5.4100 2.6740 F 1 UNK -0.2031 6 F3 4.7870 3.6370 3.7960 F 1 UNK -0.2031 7 H 6.3759 5.8722 1.9430 H 1 UNK 0.1078 8 H1 4.9092 3.9049 1.7915 H 1 UNK 0.1078 @BOND 1 5 4 1 2 4 1 1 3 4 6 1 4 1 3 1 5 1 2 1 6 1 7 1 7 4 8 1 @MOLECULE FDBF07570 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9020 3.7090 1.4910 O.3 1 UNK -0.3256 2 C 3.6920 2.9730 1.3030 C.3 1 UNK 0.0422 3 C1 4.9310 4.4840 2.6910 C.3 1 UNK 0.3464 4 F 3.8830 5.4100 2.6740 F 1 UNK -0.1783 5 F1 4.7870 3.6370 3.7960 F 1 UNK -0.1783 6 H 3.7484 2.4218 0.3876 H 1 UNK 0.0525 7 H1 2.8651 3.6508 1.2609 H 1 UNK 0.0525 8 H2 3.5563 2.2952 2.1197 H 1 UNK 0.0525 9 H3 5.8642 5.0032 2.7579 H 1 UNK 0.1360 @BOND 1 2 1 1 2 1 3 1 3 4 3 1 4 3 5 1 5 2 6 1 6 2 7 1 7 2 8 1 8 3 9 1 @MOLECULE FDBF07571 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9020 3.7090 1.4910 O.3 1 UNK -0.3317 2 C 6.2660 5.2250 2.7880 C.3 1 UNK 0.3277 3 F 6.2950 5.9840 3.9630 F 1 UNK -0.1998 4 F1 7.3140 4.2990 2.8050 F 1 UNK -0.1998 5 C1 4.9310 4.4840 2.6910 C.3 1 UNK 0.4150 6 F2 3.8830 5.4100 2.6740 F 1 UNK -0.1691 7 F3 4.7870 3.6370 3.7960 F 1 UNK -0.1691 8 H 5.0018 4.2955 0.7248 H 1 UNK 0.2159 9 H1 6.3759 5.8722 1.9430 H 1 UNK 0.1110 @BOND 1 1 5 1 2 6 5 1 3 5 2 1 4 5 7 1 5 2 4 1 6 2 3 1 7 1 8 1 8 2 9 1 @MOLECULE FDBF07572 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9020 3.7090 1.4910 O.3 1 UNK -0.3226 2 C 3.6920 2.9730 1.3030 C.3 1 UNK 0.0506 3 C1 4.9310 4.4840 2.6910 C.3 1 UNK 0.3466 4 F 3.8830 5.4100 2.6740 F 1 UNK -0.1783 5 F1 4.7870 3.6370 3.7960 F 1 UNK -0.1783 6 C2 3.7720 2.1850 -0.0060 C.3 1 UNK -0.0414 7 H 3.5565 2.2950 2.1196 H 1 UNK 0.0559 8 H1 2.8652 3.6509 1.2610 H 1 UNK 0.0559 9 H2 5.8642 5.0032 2.7579 H 1 UNK 0.1361 10 H3 4.5987 1.5070 0.0358 H 1 UNK 0.0252 11 H4 3.9076 2.8629 -0.8227 H 1 UNK 0.0252 12 H5 2.8656 1.6340 -0.1466 H 1 UNK 0.0252 @BOND 1 6 2 1 2 2 1 1 3 1 3 1 4 4 3 1 5 3 5 1 6 2 7 1 7 2 8 1 8 3 9 1 9 6 10 1 10 6 11 1 11 6 12 1 @MOLECULE FDBF07573 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9020 3.7090 1.4910 O.3 1 UNK -0.3189 2 C 3.6920 2.9730 1.3030 C.3 1 UNK 0.0427 3 C1 6.2660 5.2250 2.7880 C.3 1 UNK 0.3279 4 F 6.2950 5.9840 3.9630 F 1 UNK -0.1998 5 F1 7.3140 4.2990 2.8050 F 1 UNK -0.1998 6 C2 4.9310 4.4840 2.6910 C.3 1 UNK 0.4171 7 F2 3.8830 5.4100 2.6740 F 1 UNK -0.1690 8 F3 4.7870 3.6370 3.7960 F 1 UNK -0.1690 9 H 3.7484 2.4218 0.3876 H 1 UNK 0.0526 10 H1 2.8651 3.6508 1.2609 H 1 UNK 0.0526 11 H2 3.5563 2.2952 2.1197 H 1 UNK 0.0526 12 H3 6.3759 5.8722 1.9430 H 1 UNK 0.1110 @BOND 1 2 1 1 2 1 6 1 3 7 6 1 4 6 3 1 5 6 8 1 6 3 5 1 7 3 4 1 8 2 9 1 9 2 10 1 10 2 11 1 11 3 12 1 @MOLECULE FDBF07576 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9020 3.7090 1.4910 O.3 1 UNK -0.3223 2 C 3.6920 2.9730 1.3030 C.3 1 UNK 0.0532 3 C1 4.9310 4.4840 2.6910 C.3 1 UNK 0.3466 4 F 3.8830 5.4100 2.6740 F 1 UNK -0.1783 5 F1 4.7870 3.6370 3.7960 F 1 UNK -0.1783 6 C2 3.7720 2.1850 -0.0060 C.3 1 UNK -0.0321 7 C3 3.8430 3.1590 -1.1840 C.3 1 UNK -0.0632 8 H 3.5565 2.2950 2.1196 H 1 UNK 0.0561 9 H1 2.8652 3.6509 1.2610 H 1 UNK 0.0561 10 H2 5.8642 5.0032 2.7579 H 1 UNK 0.1361 11 H3 4.6472 1.5695 0.0011 H 1 UNK 0.0285 12 H4 2.9031 1.5684 -0.1048 H 1 UNK 0.0285 13 H5 4.7119 3.7756 -1.0851 H 1 UNK 0.0230 14 H6 2.9678 3.7745 -1.1911 H 1 UNK 0.0230 15 H7 3.8990 2.6080 -2.0995 H 1 UNK 0.0230 @BOND 1 7 6 1 2 6 2 1 3 2 1 1 4 1 3 1 5 4 3 1 6 3 5 1 7 2 8 1 8 2 9 1 9 3 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 7 15 1 @MOLECULE FDBF07577 15 14 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.9020 3.7090 1.4910 O.3 1 UNK -0.3158 2 C 3.6920 2.9730 1.3030 C.3 1 UNK 0.0511 3 C1 6.2660 5.2250 2.7880 C.3 1 UNK 0.3279 4 F 6.2950 5.9840 3.9630 F 1 UNK -0.1998 5 F1 7.3140 4.2990 2.8050 F 1 UNK -0.1998 6 C2 4.9310 4.4840 2.6910 C.3 1 UNK 0.4174 7 F2 3.8830 5.4100 2.6740 F 1 UNK -0.1690 8 F3 4.7870 3.6370 3.7960 F 1 UNK -0.1690 9 C3 3.7720 2.1850 -0.0060 C.3 1 UNK -0.0414 10 H 3.5565 2.2950 2.1196 H 1 UNK 0.0559 11 H1 2.8652 3.6509 1.2610 H 1 UNK 0.0559 12 H2 6.3759 5.8722 1.9430 H 1 UNK 0.1110 13 H3 4.5987 1.5070 0.0358 H 1 UNK 0.0252 14 H4 3.9076 2.8629 -0.8227 H 1 UNK 0.0252 15 H5 2.8656 1.6340 -0.1466 H 1 UNK 0.0252 @BOND 1 9 2 1 2 2 1 1 3 1 6 1 4 7 6 1 5 6 3 1 6 6 8 1 7 3 5 1 8 3 4 1 9 2 10 1 10 2 11 1 11 3 12 1 12 9 13 1 13 9 14 1 14 9 15 1 @MOLECULE FDBF07578 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.8510 -0.5890 -1.4900 S.3 1 UNK -0.0117 2 O 2.2410 -0.3160 -1.3820 O.3 1 UNK -0.3289 3 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0541 4 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0167 5 H 2.6949 -0.6289 -2.1801 H 1 UNK 0.2273 6 H1 -0.5199 1.8712 0.8902 H 1 UNK 0.0238 7 H2 -0.5366 1.8801 -0.8570 H 1 UNK 0.0238 8 H3 0.9848 1.8965 0.0023 H 1 UNK 0.0238 9 H4 0.5196 -0.3582 0.8689 H 1 UNK 0.0396 10 H5 -1.0018 -0.3746 0.0097 H 1 UNK 0.0396 @BOND 1 1 2 1 2 1 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 FDBF07579 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.7130 -5.3120 -0.0410 C.ar 1 UNK -0.0335 2 C1 2.9500 -5.9630 -1.2550 C.ar 1 UNK 0.0224 3 C2 3.4310 -7.2560 -1.2600 C.ar 1 UNK -0.0061 4 C3 3.6690 -7.9150 -0.0610 C.ar 1 UNK 0.1190 5 C4 3.4310 -7.2740 1.1470 C.ar 1 UNK -0.0061 6 C5 2.9550 -5.9790 1.1630 C.ar 1 UNK 0.0224 7 Br 2.6320 -5.1090 2.8100 Br 1 UNK -0.0501 8 Br1 2.6250 -5.0670 -2.8880 Br 1 UNK -0.0501 9 O 4.1370 -9.1910 -0.0710 O.3 1 UNK -0.5067 10 H 2.3605 -4.3421 -0.0338 H 1 UNK 0.0640 11 H1 3.6142 -7.7342 -2.1560 H 1 UNK 0.0665 12 H2 3.6105 -7.7673 2.0355 H 1 UNK 0.0665 13 H3 4.2980 -9.6246 -0.8859 H 1 UNK 0.2921 @BOND 1 8 2 1 2 3 2 ar 3 3 4 ar 4 2 1 ar 5 9 4 1 6 4 5 ar 7 1 6 ar 8 5 6 ar 9 6 7 1 10 1 10 1 11 3 11 1 12 5 12 1 13 9 13 1 @MOLECULE FDBF07580 6 5 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.3610 -9.7900 -1.3490 C.3 1 UNK 0.5218 2 F 5.3030 -9.0380 -2.0580 F 1 UNK -0.1442 3 F1 4.8390 -11.0930 -1.1750 F 1 UNK -0.1442 4 F2 3.1590 -9.8250 -2.0640 F 1 UNK -0.1442 5 O 4.1370 -9.1910 -0.0710 O.3 1 UNK -0.3078 6 H 3.8055 -8.2873 -0.1911 H 1 UNK 0.2186 @BOND 1 4 1 1 2 2 1 1 3 1 3 1 4 1 5 1 5 5 6 1 @MOLECULE FDBF07581 19 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.6360 0.8240 0.1660 C.ar 1 UNK -0.0610 2 C1 -0.4230 -0.5450 0.1970 C.ar 1 UNK -0.0489 3 C2 0.8670 -1.0420 0.1050 C.ar 1 UNK 0.0494 4 C3 1.9540 -0.1520 -0.0210 C.ar 1 UNK 0.0494 5 C4 1.7260 1.2140 -0.0510 C.ar 1 UNK -0.0489 6 C5 0.4290 1.6960 0.0430 C.ar 1 UNK -0.0610 7 C6 3.1630 -0.9990 -0.0950 C.2 1 UNK 0.2536 8 N 2.7890 -2.2890 -0.0160 N.am 1 UNK -0.2372 9 C7 1.4540 -2.3990 0.1040 C.2 1 UNK 0.2536 10 O 0.8330 -3.4390 0.1940 O.2 1 UNK -0.2695 11 O1 4.3040 -0.5980 -0.2080 O.2 1 UNK -0.2695 12 C8 3.7140 -3.4240 -0.0550 C.3 1 UNK 0.0115 13 H -1.5966 1.1948 0.2352 H 1 UNK 0.0618 14 H1 -1.2221 -1.1917 0.2882 H 1 UNK 0.0625 15 H2 2.5175 1.8699 -0.1429 H 1 UNK 0.0625 16 H3 0.2579 2.7135 0.0209 H 1 UNK 0.0618 17 H4 4.7165 -3.0638 -0.1552 H 1 UNK 0.0434 18 H5 3.4750 -4.0504 -0.8889 H 1 UNK 0.0434 19 H6 3.6262 -3.9870 0.8507 H 1 UNK 0.0434 @BOND 1 11 7 2 2 7 4 1 3 7 8 am 4 12 8 1 5 5 4 ar 6 5 6 ar 7 4 3 ar 8 8 9 am 9 6 1 ar 10 9 3 1 11 9 10 2 12 3 2 ar 13 1 2 ar 14 1 13 1 15 2 14 1 16 5 15 1 17 6 16 1 18 12 17 1 19 12 18 1 20 12 19 1 @MOLECULE FDBF07582 13 13 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.8780 -4.0120 -1.7630 S.3 1 UNK -0.1426 2 C 4.9260 -5.4190 -1.5990 C.ar 1 UNK 0.0048 3 C1 5.2070 -6.2110 -2.7060 C.ar 1 UNK -0.0472 4 C2 6.0330 -7.3090 -2.5760 C.ar 1 UNK -0.0424 5 C3 6.5740 -7.6280 -1.3420 C.ar 1 UNK 0.0410 6 C4 6.2920 -6.8440 -0.2370 C.ar 1 UNK -0.0424 7 C5 5.4700 -5.7410 -0.3620 C.ar 1 UNK -0.0472 8 Cl 7.6070 -9.0130 -1.1810 Cl 1 UNK -0.0835 9 H 3.4696 -3.8991 -3.0553 H 1 UNK 0.1071 10 H1 4.7983 -5.9782 -3.6246 H 1 UNK 0.0629 11 H2 6.2477 -7.8929 -3.3994 H 1 UNK 0.0632 12 H3 6.6964 -7.0838 0.6817 H 1 UNK 0.0632 13 H4 5.2603 -5.1569 0.4625 H 1 UNK 0.0629 @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 @MOLECULE FDBF07583 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7084 -0.4728 -0.0271 C.3 1 UNK -0.0383 2 C1 2.1544 -0.0657 0.0050 C.ar 1 UNK -0.0320 3 C2 2.5531 1.2416 0.3192 C.ar 1 UNK 0.0456 4 C3 3.9088 1.5953 0.3499 C.ar 1 UNK -0.0219 5 C4 4.8899 0.6454 0.0630 C.ar 1 UNK 0.0346 6 C5 4.4983 -0.6565 -0.2623 C.ar 1 UNK -0.0401 7 C6 3.1458 -1.0098 -0.2910 C.ar 1 UNK -0.0557 8 N 6.2679 0.9162 0.0822 N.am 1 UNK -0.2880 9 C7 6.8923 2.0883 0.3901 C.2 1 UNK 0.2041 10 O 8.1126 2.2040 0.3788 O.2 1 UNK -0.2792 11 Cl 1.3931 2.4720 0.6821 Cl 1 UNK -0.0832 12 H 0.1729 0.0825 -0.8037 H 1 UNK 0.0278 13 H1 0.2382 -0.2918 0.9449 H 1 UNK 0.0278 14 H2 0.5973 -1.5399 -0.2476 H 1 UNK 0.0278 15 H3 4.1634 2.6194 0.5995 H 1 UNK 0.0651 16 H4 5.2394 -1.4183 -0.4948 H 1 UNK 0.0636 17 H5 2.8742 -2.0328 -0.5449 H 1 UNK 0.0621 18 H6 6.9106 0.1671 -0.1476 H 1 UNK 0.1545 19 H7 6.2345 2.9257 0.6570 H 1 UNK 0.1255 @BOND 1 1 2 1 2 2 3 ar 3 3 4 ar 4 4 5 ar 5 5 6 ar 6 6 7 ar 7 2 7 ar 8 5 8 1 9 8 9 am 10 9 10 2 11 3 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 8 18 1 19 9 19 1 @MOLECULE FDBF07584 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9050 -6.2380 0.7620 C.ar 1 UNK 0.0187 2 S 2.0020 -7.3110 1.6500 S.2 1 UNK 0.0284 3 N 1.3630 -8.6400 1.1220 N.ar 1 UNK -0.1103 4 N1 0.4020 -8.3710 0.3310 N.ar 1 UNK -0.1465 5 C1 0.0880 -7.1220 0.0800 C.ar 1 UNK 0.0691 6 C2 -1.0290 -6.7000 -0.8400 C.3 1 UNK -0.0200 7 H 0.8816 -5.2063 0.7554 H 1 UNK 0.0727 8 H1 -1.0788 -5.6317 -0.8739 H 1 UNK 0.0293 9 H2 -1.9570 -7.0889 -0.4761 H 1 UNK 0.0293 10 H3 -0.8441 -7.0798 -1.8231 H 1 UNK 0.0293 @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 1 7 1 8 6 8 1 9 6 9 1 10 6 10 1 @MOLECULE FDBF07585 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0590 -2.8150 2.5280 C.2 1 UNK 0.2461 2 O -0.7980 -2.5860 3.3590 O.2 1 UNK -0.2700 3 N 1.0220 -3.7220 2.7860 N.am 1 UNK -0.3036 4 C1 1.0950 -4.3570 4.1040 C.3 1 UNK 0.0031 5 C2 1.9960 -4.0720 1.7490 C.3 1 UNK 0.0031 6 C3 -0.0350 1.5120 0.0160 C.3 1 UNK -0.0397 7 C4 -0.0010 0.0050 0.0070 C.ar 1 UNK -0.0497 8 C5 0.0190 -0.6940 1.2140 C.ar 1 UNK -0.0467 9 C6 0.0450 -2.1010 1.2350 C.ar 1 UNK 0.0371 10 C7 0.0630 -2.8200 0.0510 C.ar 1 UNK -0.0496 11 C8 0.0490 -2.1260 -1.1850 C.ar 1 UNK -0.0608 12 C9 0.0160 -0.6630 -1.1790 C.ar 1 UNK -0.0588 13 H 1.9158 -5.0431 4.1244 H 1 UNK 0.0428 14 H1 0.1843 -4.8846 4.2966 H 1 UNK 0.0428 15 H2 1.2382 -3.6071 4.8537 H 1 UNK 0.0428 16 H3 1.7877 -3.5130 0.8607 H 1 UNK 0.0428 17 H4 1.9294 -5.1184 1.5357 H 1 UNK 0.0428 18 H5 2.9823 -3.8402 2.0932 H 1 UNK 0.0428 19 H6 -0.0467 1.8745 -0.9907 H 1 UNK 0.0278 20 H7 0.8322 1.8853 0.5195 H 1 UNK 0.0278 21 H8 -0.9146 1.8459 0.5256 H 1 UNK 0.0278 22 H9 0.0147 -0.1720 2.1042 H 1 UNK 0.0628 23 H10 0.0864 -3.8516 0.0686 H 1 UNK 0.0625 24 H11 0.0619 -2.6453 -2.0767 H 1 UNK 0.0618 25 H12 0.0057 -0.1406 -2.0689 H 1 UNK 0.0620 @BOND 1 11 12 ar 2 11 10 ar 3 12 7 ar 4 7 6 1 5 7 8 ar 6 10 9 ar 7 8 9 ar 8 9 1 1 9 5 3 1 10 1 3 am 11 1 2 2 12 3 4 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 6 19 1 20 6 20 1 21 6 21 1 22 8 22 1 23 10 23 1 24 11 24 1 25 12 25 1 @MOLECULE FDBF07586 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0590 -2.8150 2.5280 C.2 1 UNK 0.2497 2 O -0.7980 -2.5860 3.3590 O.2 1 UNK -0.2699 3 N 1.0220 -3.7220 2.7860 N.am 1 UNK -0.3035 4 C1 1.0950 -4.3570 4.1040 C.3 1 UNK 0.0032 5 C2 1.9960 -4.0720 1.7490 C.3 1 UNK 0.0032 6 C3 -0.0350 1.5120 0.0160 C.3 1 UNK -0.0362 7 C4 -0.0010 0.0050 0.0070 C.ar 1 UNK -0.0080 8 C5 0.0190 -0.6940 1.2140 C.ar 1 UNK 0.1351 9 C6 0.0450 -2.1010 1.2350 C.ar 1 UNK 0.0787 10 C7 0.0630 -2.8200 0.0510 C.ar 1 UNK -0.0461 11 C8 0.0490 -2.1260 -1.1850 C.ar 1 UNK -0.0606 12 C9 0.0160 -0.6630 -1.1790 C.ar 1 UNK -0.0553 13 O1 0.0020 -0.0090 2.3810 O.3 1 UNK -0.4941 14 C10 1.2660 0.3430 2.9450 C.3 1 UNK 0.0788 15 H 1.9158 -5.0431 4.1244 H 1 UNK 0.0428 16 H1 0.1843 -4.8846 4.2966 H 1 UNK 0.0428 17 H2 1.2382 -3.6071 4.8537 H 1 UNK 0.0428 18 H3 1.7877 -3.5130 0.8607 H 1 UNK 0.0428 19 H4 1.9294 -5.1184 1.5357 H 1 UNK 0.0428 20 H5 2.9823 -3.8402 2.0932 H 1 UNK 0.0428 21 H6 -0.0467 1.8745 -0.9907 H 1 UNK 0.0279 22 H7 0.8322 1.8853 0.5195 H 1 UNK 0.0279 23 H8 -0.9146 1.8459 0.5256 H 1 UNK 0.0279 24 H9 0.0864 -3.8516 0.0686 H 1 UNK 0.0626 25 H10 0.0619 -2.6453 -2.0767 H 1 UNK 0.0618 26 H11 0.0057 -0.1406 -2.0689 H 1 UNK 0.0621 27 H12 1.1123 0.8773 3.8592 H 1 UNK 0.0660 28 H13 1.8040 0.9610 2.2568 H 1 UNK 0.0660 29 H14 1.8288 -0.5456 3.1415 H 1 UNK 0.0660 @BOND 1 11 12 ar 2 11 10 ar 3 12 7 ar 4 7 6 1 5 7 8 ar 6 10 9 ar 7 8 9 ar 8 8 13 1 9 9 1 1 10 5 3 1 11 13 14 1 12 1 3 am 13 1 2 2 14 3 4 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 6 21 1 22 6 22 1 23 6 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 14 27 1 28 14 28 1 29 14 29 1 @MOLECULE FDBF07587 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0590 -2.8150 2.5280 C.2 1 UNK 0.2020 2 O -0.7980 -2.5860 3.3590 O.2 1 UNK -0.2793 3 N 1.0220 -3.7220 2.7860 N.am 1 UNK -0.3101 4 C1 1.0950 -4.3570 4.1040 C.3 1 UNK 0.0026 5 C2 1.9960 -4.0720 1.7490 C.3 1 UNK 0.0026 6 H 0.0493 -2.3151 1.6252 H 1 UNK 0.1253 7 H1 0.3092 -3.9807 4.7252 H 1 UNK 0.0428 8 H2 2.0410 -4.1380 4.5535 H 1 UNK 0.0428 9 H3 0.9881 -5.4162 3.9960 H 1 UNK 0.0428 10 H4 1.7877 -3.5130 0.8607 H 1 UNK 0.0428 11 H5 1.9294 -5.1184 1.5357 H 1 UNK 0.0428 12 H6 2.9823 -3.8402 2.0932 H 1 UNK 0.0428 @BOND 1 1 2 2 2 1 3 am 3 3 4 1 4 3 5 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 FDBF07588 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 P 1.5310 -4.7650 -0.1590 P.3 1 UNK 0.0723 2 S 2.2960 -3.9460 -1.6480 S.3 1 UNK -0.1255 3 O 2.4540 -4.5020 1.1330 O.3 1 UNK -0.3535 4 C 3.8770 -4.6380 1.1140 C.3 1 UNK 0.0414 5 H 1.4295 -6.1230 -0.3827 H 1 UNK 0.0987 6 H1 2.3962 -2.6077 -1.4278 H 1 UNK 0.1085 7 H2 4.2698 -4.4131 2.0836 H 1 UNK 0.0527 8 H3 4.2904 -3.9611 0.3958 H 1 UNK 0.0527 9 H4 4.1359 -5.6417 0.8484 H 1 UNK 0.0527 @BOND 1 2 1 1 2 1 3 1 3 4 3 1 4 1 5 1 5 2 6 1 6 4 7 1 7 4 8 1 8 4 9 1 @MOLECULE FDBF07589 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.1660 1.4660 -0.2600 C.3 1 UNK -0.0396 2 C1 -0.1040 -0.0360 -0.1650 C.ar 1 UNK -0.0475 3 C2 0.2400 -0.6380 1.0310 C.ar 1 UNK -0.0368 4 C3 0.2920 -2.0170 1.1230 C.ar 1 UNK 0.0845 5 C4 0.0090 -2.7960 0.0100 C.ar 1 UNK 0.1616 6 C5 -0.3310 -2.1890 -1.1910 C.ar 1 UNK 0.0845 7 C6 -0.3870 -0.8100 -1.2750 C.ar 1 UNK -0.0368 8 Cl -0.6870 -3.1600 -2.5860 Cl 1 UNK -0.0797 9 Cl1 0.7170 -2.7720 2.6270 Cl 1 UNK -0.0797 10 O 0.0640 -4.1520 0.0960 O.3 1 UNK -0.4623 11 P 1.5310 -4.7650 -0.1590 P.3 1 UNK 0.1321 12 S 2.2960 -3.9460 -1.6480 S.3 1 UNK -0.1131 13 H -0.4464 1.7493 -1.2530 H 1 UNK 0.0278 14 H1 0.7942 1.8779 -0.0293 H 1 UNK 0.0278 15 H2 -0.8898 1.8378 0.4348 H 1 UNK 0.0278 16 H3 0.4582 -0.0578 1.8561 H 1 UNK 0.0636 17 H4 -0.6404 -0.3579 -2.1675 H 1 UNK 0.0636 18 H5 2.3230 -4.5386 0.9482 H 1 UNK 0.1128 19 H6 1.5154 -4.1691 -2.7391 H 1 UNK 0.1094 @BOND 1 8 6 1 2 12 11 1 3 7 6 ar 4 7 2 ar 5 6 5 ar 6 1 2 1 7 2 3 ar 8 11 10 1 9 5 10 1 10 5 4 ar 11 3 4 ar 12 4 9 1 13 1 13 1 14 1 14 1 15 1 15 1 16 3 16 1 17 7 17 1 18 11 18 1 19 12 19 1 @MOLECULE FDBF07590 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9836 -0.3702 0.7181 C.3 1 UNK 0.0137 2 N 1.3632 0.9302 0.8875 N.am 1 UNK -0.3176 3 C1 0.8108 1.6252 -0.1551 C.2 1 UNK 0.2000 4 O 0.7523 1.2493 -1.3177 O.2 1 UNK -0.2795 5 C2 3.4685 -0.2742 0.3326 C.3 1 UNK -0.0311 6 C3 4.2904 0.4337 1.4124 C.3 1 UNK -0.0612 7 C4 4.0457 -1.6678 0.0728 C.3 1 UNK -0.0612 8 H 1.4310 -0.9179 -0.0544 H 1 UNK 0.0464 9 H1 1.8592 -0.9084 1.6643 H 1 UNK 0.0464 10 H2 1.4160 1.3817 1.7916 H 1 UNK 0.1484 11 H3 0.4063 2.5976 0.1702 H 1 UNK 0.1251 12 H4 3.5573 0.3072 -0.5935 H 1 UNK 0.0311 13 H5 4.2466 -0.1041 2.3655 H 1 UNK 0.0233 14 H6 3.9290 1.4533 1.5793 H 1 UNK 0.0233 15 H7 5.3416 0.5048 1.1128 H 1 UNK 0.0233 16 H8 3.9520 -2.3124 0.9537 H 1 UNK 0.0233 17 H9 5.1083 -1.6062 -0.1868 H 1 UNK 0.0233 18 H10 3.5283 -2.1548 -0.7604 H 1 UNK 0.0233 @BOND 1 1 2 1 2 2 3 am 3 3 4 2 4 1 5 1 5 5 6 1 6 5 7 1 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 FDBF07591 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.5080 -0.6290 -1.2790 N.am 1 UNK -0.3253 2 C -4.3450 -0.3260 -2.2910 C.2 1 UNK 0.2415 3 O -3.9920 0.4470 -3.1610 O.2 1 UNK -0.2704 4 C1 -5.6910 -0.9340 -2.3440 C.ar 1 UNK 0.0365 5 C2 -6.5600 -0.6220 -3.3910 C.ar 1 UNK -0.0494 6 C3 -7.8140 -1.1960 -3.4370 C.ar 1 UNK -0.0581 7 C4 -8.2140 -2.0710 -2.4420 C.ar 1 UNK -0.0504 8 C5 -7.3600 -2.3800 -1.3990 C.ar 1 UNK -0.0581 9 C6 -6.1020 -1.8170 -1.3440 C.ar 1 UNK -0.0494 10 C7 -9.5870 -2.6910 -2.4960 C.3 1 UNK -0.0397 11 H -2.6114 -0.2240 -1.2437 H 1 UNK 0.1453 12 H1 -3.7932 -1.2554 -0.5750 H 1 UNK 0.1453 13 H2 -6.2652 0.0365 -4.1290 H 1 UNK 0.0625 14 H3 -8.4547 -0.9725 -4.2146 H 1 UNK 0.0620 15 H4 -7.6646 -3.0332 -0.6603 H 1 UNK 0.0620 16 H5 -5.4658 -2.0481 -0.5650 H 1 UNK 0.0625 17 H6 -10.1030 -2.3399 -3.3651 H 1 UNK 0.0278 18 H7 -10.1368 -2.4171 -1.6199 H 1 UNK 0.0278 19 H8 -9.4958 -3.7561 -2.5414 H 1 UNK 0.0278 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 3 2 2 5 10 7 1 6 7 8 ar 7 4 2 1 8 4 9 ar 9 2 1 am 10 8 9 ar 11 1 11 1 12 1 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 FDBF07592 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2629 0.5050 -1.0709 C.3 1 UNK 0.0224 2 N 1.6270 1.8567 -1.4789 N.am 1 UNK -0.3150 3 C1 1.0711 2.9725 -0.9098 C.2 1 UNK 0.2002 4 O 0.2115 2.9850 -0.0388 O.2 1 UNK -0.2795 5 C2 1.4000 -0.5109 -2.2349 C.3 1 UNK -0.0285 6 C3 0.4857 -0.1316 -3.4062 C.3 1 UNK -0.0610 7 C4 2.8321 -0.6995 -2.7456 C.3 1 UNK -0.0610 8 C5 2.0555 0.0887 0.1711 C.3 1 UNK -0.0464 9 H 0.2051 0.5320 -0.7765 H 1 UNK 0.0498 10 H1 2.3970 1.9885 -2.1221 H 1 UNK 0.1487 11 H2 1.4892 3.8991 -1.3367 H 1 UNK 0.1251 12 H3 1.0605 -1.4868 -1.8620 H 1 UNK 0.0313 13 H4 0.7369 0.8534 -3.8138 H 1 UNK 0.0233 14 H5 -0.5619 -0.1116 -3.0889 H 1 UNK 0.0233 15 H6 0.5742 -0.8589 -4.2203 H 1 UNK 0.0233 16 H7 3.2288 0.2157 -3.1956 H 1 UNK 0.0233 17 H8 2.8593 -1.4814 -3.5134 H 1 UNK 0.0233 18 H9 3.5096 -1.0136 -1.9469 H 1 UNK 0.0233 19 H10 3.1351 0.0999 -0.0088 H 1 UNK 0.0248 20 H11 1.7688 -0.9167 0.4969 H 1 UNK 0.0248 21 H12 1.8645 0.7754 1.0034 H 1 UNK 0.0248 @BOND 1 1 2 1 2 2 3 am 3 3 4 2 4 1 5 1 5 5 6 1 6 5 7 1 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 18 8 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF07593 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -3.5080 -0.6290 -1.2790 N.am 1 UNK -0.3144 2 C -4.3450 -0.3260 -2.2910 C.2 1 UNK 0.2438 3 O -3.9920 0.4470 -3.1610 O.2 1 UNK -0.2702 4 C1 -2.1730 -0.0270 -1.2270 C.3 1 UNK 0.0004 5 C2 -5.6910 -0.9340 -2.3440 C.ar 1 UNK 0.0367 6 C3 -6.5600 -0.6220 -3.3910 C.ar 1 UNK -0.0494 7 C4 -7.8140 -1.1960 -3.4370 C.ar 1 UNK -0.0581 8 C5 -8.2140 -2.0710 -2.4420 C.ar 1 UNK -0.0504 9 C6 -7.3600 -2.3800 -1.3990 C.ar 1 UNK -0.0581 10 C7 -6.1020 -1.8170 -1.3440 C.ar 1 UNK -0.0494 11 C8 -9.5870 -2.6910 -2.4960 C.3 1 UNK -0.0397 12 H -3.7935 -1.2548 -0.5747 H 1 UNK 0.1487 13 H1 -2.0408 0.6207 -2.0684 H 1 UNK 0.0426 14 H2 -1.4325 -0.7989 -1.2513 H 1 UNK 0.0426 15 H3 -2.0709 0.5368 -0.3233 H 1 UNK 0.0426 16 H4 -6.2652 0.0365 -4.1290 H 1 UNK 0.0625 17 H5 -8.4547 -0.9725 -4.2146 H 1 UNK 0.0620 18 H6 -7.6646 -3.0332 -0.6603 H 1 UNK 0.0620 19 H7 -5.4658 -2.0481 -0.5650 H 1 UNK 0.0625 20 H8 -10.1030 -2.3399 -3.3651 H 1 UNK 0.0278 21 H9 -10.1368 -2.4171 -1.6199 H 1 UNK 0.0278 22 H10 -9.4958 -3.7561 -2.5414 H 1 UNK 0.0278 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 3 2 2 5 11 8 1 6 8 9 ar 7 5 2 1 8 5 10 ar 9 2 1 am 10 9 10 ar 11 1 4 1 12 1 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 FDBF07594 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK 0.0125 2 N -1.4130 -1.9980 0.0050 N.am 1 UNK -0.3308 3 C1 -1.9580 -2.6600 0.9800 C.2 1 UNK 0.1249 4 O -2.5420 -1.9990 2.0020 O.co2 1 UNK -0.5318 5 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0612 6 C3 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0312 7 C4 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0612 8 O1 -1.9390 -4.0110 0.9730 O.co2 1 UNK -0.5318 9 H -1.9507 -0.1797 -0.8538 H 1 UNK 0.0464 10 H1 -1.9337 -0.1891 0.8935 H 1 UNK 0.0464 11 H2 -0.9863 -2.4804 -0.7396 H 1 UNK 0.1472 12 H3 -0.5364 1.8801 -0.8570 H 1 UNK 0.0233 13 H4 0.9848 1.8965 0.0025 H 1 UNK 0.0233 14 H5 -0.5200 1.8712 0.8902 H 1 UNK 0.0233 15 H6 0.5031 -0.3488 -0.8783 H 1 UNK 0.0310 16 H7 0.2408 -0.1662 2.1223 H 1 UNK 0.0233 17 H8 1.7457 -0.1404 1.2347 H 1 UNK 0.0233 18 H9 0.7568 -1.5809 1.2359 H 1 UNK 0.0233 @BOND 1 6 5 1 2 6 1 1 3 6 7 1 4 2 1 1 5 2 3 am 6 8 3 ar 7 3 4 ar 8 1 9 1 9 1 10 1 10 2 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 @MOLECULE FDBF07595 22 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK 0.0170 2 N -1.4130 -1.9980 0.0050 N.am 1 UNK -0.2809 3 C1 -1.9580 -2.6600 0.9800 C.2 1 UNK 0.4000 4 O -2.5420 -1.9990 2.0020 O.2 1 UNK -0.2265 5 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0612 6 C3 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0310 7 C4 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0612 8 O1 -1.9390 -4.0110 0.9730 O.3 1 UNK -0.4537 9 C5 -1.3040 -4.6450 -0.1390 C.3 1 UNK 0.0833 10 H -1.9507 -0.1797 -0.8538 H 1 UNK 0.0465 11 H1 -1.9337 -0.1891 0.8935 H 1 UNK 0.0465 12 H2 -0.9863 -2.4804 -0.7396 H 1 UNK 0.1520 13 H3 -0.5364 1.8801 -0.8570 H 1 UNK 0.0233 14 H4 0.9848 1.8965 0.0025 H 1 UNK 0.0233 15 H5 -0.5200 1.8712 0.8902 H 1 UNK 0.0233 16 H6 0.5031 -0.3488 -0.8783 H 1 UNK 0.0311 17 H7 0.2408 -0.1662 2.1223 H 1 UNK 0.0233 18 H8 1.7457 -0.1404 1.2347 H 1 UNK 0.0233 19 H9 0.7568 -1.5809 1.2359 H 1 UNK 0.0233 20 H10 -1.3580 -5.7073 -0.0225 H 1 UNK 0.0661 21 H11 -0.2786 -4.3428 -0.1840 H 1 UNK 0.0661 22 H12 -1.8000 -4.3597 -1.0432 H 1 UNK 0.0661 @BOND 1 9 8 1 2 6 5 1 3 6 1 1 4 6 7 1 5 2 1 1 6 2 3 am 7 8 3 1 8 3 4 2 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 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 9 20 1 20 9 21 1 21 9 22 1 @MOLECULE FDBF07596 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK 0.0212 2 N -1.4130 -1.9980 0.0050 N.am 1 UNK -0.3282 3 C1 -1.9580 -2.6600 0.9800 C.2 1 UNK 0.1252 4 O -2.5420 -1.9990 2.0020 O.co2 1 UNK -0.5318 5 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0610 6 C3 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0285 7 C4 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0610 8 C5 -2.1730 -0.0270 -1.2270 C.3 1 UNK -0.0464 9 O1 -1.9390 -4.0110 0.9730 O.co2 1 UNK -0.5318 10 H -1.9339 -0.1893 0.8934 H 1 UNK 0.0497 11 H1 -0.9863 -2.4804 -0.7396 H 1 UNK 0.1474 12 H2 -0.5364 1.8801 -0.8570 H 1 UNK 0.0233 13 H3 0.9848 1.8965 0.0025 H 1 UNK 0.0233 14 H4 -0.5200 1.8712 0.8902 H 1 UNK 0.0233 15 H5 0.5031 -0.3488 -0.8783 H 1 UNK 0.0313 16 H6 0.2408 -0.1662 2.1223 H 1 UNK 0.0233 17 H7 1.7457 -0.1404 1.2347 H 1 UNK 0.0233 18 H8 0.7568 -1.5809 1.2359 H 1 UNK 0.0233 19 H9 -1.6719 -0.3718 -2.1073 H 1 UNK 0.0248 20 H10 -2.1877 1.0429 -1.2210 H 1 UNK 0.0248 21 H11 -3.1768 -0.3976 -1.2197 H 1 UNK 0.0248 @BOND 1 8 1 1 2 6 5 1 3 6 1 1 4 6 7 1 5 2 1 1 6 2 3 am 7 9 3 ar 8 3 4 ar 9 1 10 1 10 2 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 @MOLECULE FDBF07597 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK 0.0032 2 N -1.4130 -1.9980 0.0050 N.am 1 UNK -0.2842 3 C1 -1.9580 -2.6600 0.9800 C.2 1 UNK 0.4003 4 O -2.5420 -1.9990 2.0020 O.2 1 UNK -0.2265 5 O1 -1.9390 -4.0110 0.9730 O.3 1 UNK -0.4413 6 C2 -1.3820 -6.1640 0.0270 C.3 1 UNK 0.4237 7 F -2.7230 -6.5580 0.0860 F 1 UNK -0.1671 8 F1 -0.7610 -6.7850 -1.0620 F 1 UNK -0.1671 9 F2 -0.7340 -6.5370 1.2090 F 1 UNK -0.1671 10 C3 -1.3040 -4.6450 -0.1390 C.3 1 UNK 0.1886 11 H -0.9410 -0.1658 -0.8629 H 1 UNK 0.0427 12 H1 -0.9261 -0.1751 0.8843 H 1 UNK 0.0427 13 H2 -2.4465 -0.1912 0.0235 H 1 UNK 0.0427 14 H3 -0.9863 -2.4804 -0.7396 H 1 UNK 0.1517 15 H4 -1.7995 -4.3591 -1.0432 H 1 UNK 0.0789 16 H5 -0.2784 -4.3433 -0.1836 H 1 UNK 0.0789 @BOND 1 8 6 1 2 10 6 1 3 10 5 1 4 2 1 1 5 2 3 am 6 6 7 1 7 6 9 1 8 5 3 1 9 3 4 2 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 10 15 1 15 10 16 1 @MOLECULE FDBF07598 25 24 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.4330 -0.5340 0.0130 C.3 1 UNK 0.0257 2 N -1.4130 -1.9980 0.0050 N.am 1 UNK -0.2783 3 C1 -1.9580 -2.6600 0.9800 C.2 1 UNK 0.4002 4 O -2.5420 -1.9990 2.0020 O.2 1 UNK -0.2265 5 C2 -0.0190 1.5260 0.0100 C.3 1 UNK -0.0610 6 C3 0.0020 -0.0040 0.0020 C.3 1 UNK -0.0284 7 C4 0.7420 -0.5110 1.2420 C.3 1 UNK -0.0610 8 C5 -2.1730 -0.0270 -1.2270 C.3 1 UNK -0.0463 9 O1 -1.9390 -4.0110 0.9730 O.3 1 UNK -0.4537 10 C6 -1.3040 -4.6450 -0.1390 C.3 1 UNK 0.0833 11 H -1.9339 -0.1893 0.8934 H 1 UNK 0.0499 12 H1 -0.9863 -2.4804 -0.7396 H 1 UNK 0.1523 13 H2 -0.5364 1.8801 -0.8570 H 1 UNK 0.0233 14 H3 0.9848 1.8965 0.0025 H 1 UNK 0.0233 15 H4 -0.5200 1.8712 0.8902 H 1 UNK 0.0233 16 H5 0.5031 -0.3488 -0.8783 H 1 UNK 0.0313 17 H6 0.2408 -0.1662 2.1223 H 1 UNK 0.0233 18 H7 1.7457 -0.1404 1.2347 H 1 UNK 0.0233 19 H8 0.7568 -1.5809 1.2359 H 1 UNK 0.0233 20 H9 -1.6719 -0.3718 -2.1073 H 1 UNK 0.0248 21 H10 -2.1877 1.0429 -1.2210 H 1 UNK 0.0248 22 H11 -3.1768 -0.3976 -1.2197 H 1 UNK 0.0248 23 H12 -1.3580 -5.7073 -0.0225 H 1 UNK 0.0661 24 H13 -0.2786 -4.3428 -0.1840 H 1 UNK 0.0661 25 H14 -1.8000 -4.3597 -1.0432 H 1 UNK 0.0661 @BOND 1 8 1 1 2 10 9 1 3 6 5 1 4 6 1 1 5 6 7 1 6 2 1 1 7 2 3 am 8 9 3 1 9 3 4 2 10 1 11 1 11 2 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 10 23 1 23 10 24 1 24 10 25 1 @MOLECULE FDBF07599 21 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.2010 1.4970 0.0260 C.3 1 UNK -0.0397 2 C1 -0.1320 -0.0080 0.0140 C.ar 1 UNK -0.0503 3 C2 0.8150 -0.6620 0.7810 C.ar 1 UNK -0.0571 4 C3 0.8770 -2.0420 0.7760 C.ar 1 UNK -0.0391 5 C4 -0.0050 -2.7720 -0.0090 C.ar 1 UNK 0.0474 6 C5 -0.9510 -2.1120 -0.7830 C.ar 1 UNK -0.0391 7 C6 -1.0120 -0.7320 -0.7700 C.ar 1 UNK -0.0571 8 N 0.0580 -4.1670 -0.0210 N.pl3 1 UNK -0.2252 9 S 0.2010 -5.0010 1.4030 S.3 1 UNK -0.0061 10 O 0.6230 -6.3140 1.0580 O.3 1 UNK -0.2642 11 O1 0.9260 -4.1600 2.2890 O.3 1 UNK -0.2642 12 H -0.9879 1.8231 -0.6215 H 1 UNK 0.0278 13 H1 0.7304 1.8995 -0.3138 H 1 UNK 0.0278 14 H2 -0.3944 1.8372 1.0219 H 1 UNK 0.0278 15 H3 1.4761 -0.1184 1.3577 H 1 UNK 0.0621 16 H4 1.5782 -2.5297 1.3552 H 1 UNK 0.0636 17 H5 -1.6079 -2.6523 -1.3674 H 1 UNK 0.0636 18 H6 -1.7142 -0.2412 -1.3453 H 1 UNK 0.0621 19 H7 0.0174 -4.6545 -0.8754 H 1 UNK 0.1730 20 H8 -0.0156 -6.7078 0.4432 H 1 UNK 0.2435 21 H9 0.4621 -3.3133 2.3833 H 1 UNK 0.2435 @BOND 1 6 7 ar 2 6 5 ar 3 7 2 ar 4 8 5 1 5 8 9 1 6 5 4 ar 7 2 1 1 8 2 3 ar 9 4 3 ar 10 10 9 1 11 9 11 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 11 21 1 @MOLECULE FDBF07600 28 28 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.3210 -5.1510 2.0380 N.3 1 UNK -0.1699 2 C -2.1480 -6.3100 1.6940 C.3 1 UNK 0.0099 3 C1 -1.8400 -4.1230 2.9450 C.3 1 UNK 0.0099 4 C2 -0.2010 1.4970 0.0260 C.3 1 UNK -0.0397 5 C3 -0.1320 -0.0080 0.0140 C.ar 1 UNK -0.0503 6 C4 0.8150 -0.6620 0.7810 C.ar 1 UNK -0.0570 7 C5 0.8770 -2.0420 0.7760 C.ar 1 UNK -0.0390 8 C6 -0.0050 -2.7720 -0.0090 C.ar 1 UNK 0.0491 9 C7 -0.9510 -2.1120 -0.7830 C.ar 1 UNK -0.0390 10 C8 -1.0120 -0.7320 -0.7700 C.ar 1 UNK -0.0570 11 N1 0.0580 -4.1670 -0.0210 N.pl3 1 UNK -0.2064 12 S 0.2010 -5.0010 1.4030 S.O2 1 UNK 0.1112 13 O 0.6230 -6.3140 1.0580 O.2 1 UNK -0.1380 14 O1 0.9260 -4.1600 2.2890 O.2 1 UNK -0.1380 15 H -1.6077 -6.9481 1.0262 H 1 UNK 0.0408 16 H1 -3.0480 -5.9779 1.2201 H 1 UNK 0.0408 17 H2 -2.3924 -6.8507 2.5844 H 1 UNK 0.0408 18 H3 -1.1021 -3.3598 3.0786 H 1 UNK 0.0408 19 H4 -2.0706 -4.5658 3.8914 H 1 UNK 0.0408 20 H5 -2.7262 -3.6930 2.5270 H 1 UNK 0.0408 21 H6 -0.9879 1.8231 -0.6215 H 1 UNK 0.0278 22 H7 0.7304 1.8995 -0.3138 H 1 UNK 0.0278 23 H8 -0.3944 1.8372 1.0219 H 1 UNK 0.0278 24 H9 1.4761 -0.1184 1.3577 H 1 UNK 0.0621 25 H10 1.5782 -2.5297 1.3552 H 1 UNK 0.0637 26 H11 -1.6079 -2.6523 -1.3674 H 1 UNK 0.0637 27 H12 -1.7142 -0.2412 -1.3453 H 1 UNK 0.0621 28 H13 0.0174 -4.6545 -0.8754 H 1 UNK 0.1747 @BOND 1 9 10 ar 2 9 8 ar 3 10 5 ar 4 11 8 1 5 11 12 1 6 8 7 ar 7 5 4 1 8 5 6 ar 9 7 6 ar 10 13 12 2 11 12 1 1 12 12 14 2 13 2 1 1 14 1 3 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 4 21 1 22 4 22 1 23 4 23 1 24 6 24 1 25 7 25 1 26 9 26 1 27 10 27 1 28 11 28 1 @MOLECULE FDBF07604 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.9950 0.1300 -1.5330 C.3 1 UNK 0.1126 2 C1 0.6170 -0.5130 -1.3610 C.3 1 UNK 0.0783 3 O 0.7520 -1.9350 -1.3570 O.3 1 UNK -0.3917 4 O1 1.8470 1.5450 -1.6660 O.3 1 UNK -0.4897 5 C2 2.9200 2.3110 -1.3340 C.ar 1 UNK 0.1207 6 C3 2.8200 3.6940 -1.3610 C.ar 1 UNK -0.0186 7 C4 3.9100 4.4710 -1.0170 C.ar 1 UNK -0.0399 8 C5 5.1030 3.8700 -0.6570 C.ar 1 UNK 0.0412 9 C6 5.2060 2.4910 -0.6350 C.ar 1 UNK -0.0399 10 C7 4.1170 1.7100 -0.9720 C.ar 1 UNK -0.0186 11 Cl 6.4730 4.8490 -0.2320 Cl 1 UNK -0.0835 12 H 2.5990 -0.0865 -0.6767 H 1 UNK 0.0720 13 H1 2.4653 -0.2634 -2.4099 H 1 UNK 0.0720 14 H2 -0.0180 -0.2173 -2.1699 H 1 UNK 0.0591 15 H3 0.1873 -0.1930 -0.4348 H 1 UNK 0.0591 16 H4 1.1415 -2.2252 -2.1966 H 1 UNK 0.2095 17 H5 1.9327 4.1424 -1.6377 H 1 UNK 0.0654 18 H6 3.8339 5.5001 -1.0287 H 1 UNK 0.0633 19 H7 6.0970 2.0448 -0.3666 H 1 UNK 0.0633 20 H8 4.1939 0.6810 -0.9544 H 1 UNK 0.0654 @BOND 1 4 1 1 2 4 5 1 3 1 2 1 4 2 3 1 5 6 5 ar 6 6 7 ar 7 5 10 ar 8 7 8 ar 9 10 9 ar 10 8 9 ar 11 8 11 1 12 1 12 1 13 1 13 1 14 2 14 1 15 2 15 1 16 3 16 1 17 6 17 1 18 7 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF07605 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 P -1.6050 -0.7770 0.0160 P.3 1 UNK 0.0866 2 O -1.2160 -2.1930 -0.1680 O.3 1 UNK -0.3603 3 C -0.4700 1.5290 0.4110 C.3 1 UNK -0.0075 4 N -0.2570 0.2080 -0.1960 N.3 1 UNK -0.2683 5 C1 0.9510 -0.4300 0.3430 C.3 1 UNK -0.0075 6 H -2.5704 -0.4411 -0.9112 H 1 UNK 0.1045 7 H1 -0.5375 -2.4292 0.4837 H 1 UNK 0.2158 8 H2 -1.3544 1.9711 0.0019 H 1 UNK 0.0394 9 H3 0.3713 2.1567 0.2035 H 1 UNK 0.0394 10 H4 -0.5821 1.4212 1.4696 H 1 UNK 0.0394 11 H5 1.0827 -1.3882 -0.1145 H 1 UNK 0.0394 12 H6 0.8485 -0.5511 1.4012 H 1 UNK 0.0394 13 H7 1.8019 0.1845 0.1350 H 1 UNK 0.0394 @BOND 1 4 1 1 2 4 5 1 3 4 3 1 4 2 1 1 5 1 6 1 6 2 7 1 7 3 8 1 8 3 9 1 9 3 10 1 10 5 11 1 11 5 12 1 12 5 13 1 @MOLECULE FDBF07606 21 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -2.2190 -0.5620 1.5680 N.3 1 UNK -0.2530 2 C -3.4900 -1.2790 1.7360 C.3 1 UNK -0.0061 3 C1 -1.2420 -0.9780 2.5830 C.3 1 UNK -0.0061 4 P -1.6050 -0.7770 0.0160 P.3 1 UNK 0.1860 5 O -1.2160 -2.1930 -0.1680 O.3 1 UNK -0.3465 6 C2 -0.4700 1.5290 0.4110 C.3 1 UNK -0.0061 7 N1 -0.2570 0.2080 -0.1960 N.3 1 UNK -0.2530 8 C3 0.9510 -0.4300 0.3430 C.3 1 UNK -0.0061 9 H -4.1823 -0.9582 0.9859 H 1 UNK 0.0395 10 H1 -3.8920 -1.0699 2.7053 H 1 UNK 0.0395 11 H2 -3.3214 -2.3312 1.6392 H 1 UNK 0.0395 12 H3 -0.3273 -0.4420 2.4384 H 1 UNK 0.0395 13 H4 -1.0582 -2.0282 2.4919 H 1 UNK 0.0395 14 H5 -1.6288 -0.7669 3.5580 H 1 UNK 0.0395 15 H6 -0.8620 -2.3174 -1.0625 H 1 UNK 0.2173 16 H7 -1.3544 1.9711 0.0019 H 1 UNK 0.0395 17 H8 0.3713 2.1567 0.2035 H 1 UNK 0.0395 18 H9 -0.5821 1.4212 1.4696 H 1 UNK 0.0395 19 H10 1.0827 -1.3882 -0.1145 H 1 UNK 0.0395 20 H11 0.8485 -0.5511 1.4012 H 1 UNK 0.0395 21 H12 1.8019 0.1845 0.1350 H 1 UNK 0.0395 @BOND 1 7 4 1 2 7 8 1 3 7 6 1 4 5 4 1 5 4 1 1 6 1 2 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 5 15 1 15 6 16 1 16 6 17 1 17 6 18 1 18 8 19 1 19 8 20 1 20 8 21 1 @MOLECULE FDBF07607 24 25 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.2660 -0.8500 1.3560 C.ar 1 UNK 0.0214 2 C1 5.6270 -1.0080 1.5660 C.ar 1 UNK 0.0367 3 N 6.0780 -1.1250 2.8040 N.ar 1 UNK -0.2433 4 C2 5.2500 -1.1020 3.8290 C.ar 1 UNK 0.1159 5 N1 3.9500 -0.9590 3.6680 N.ar 1 UNK -0.2433 6 C3 3.4270 -0.8310 2.4590 C.ar 1 UNK 0.0367 7 C4 1.1510 2.7080 -0.2110 C.ar 1 UNK -0.0617 8 C5 0.6830 1.5200 0.3170 C.ar 1 UNK -0.0614 9 C6 1.5120 0.4150 0.3750 C.ar 1 UNK -0.0558 10 C7 2.8080 0.4980 -0.0980 C.ar 1 UNK -0.0147 11 C8 3.2760 1.6860 -0.6270 C.ar 1 UNK -0.0558 12 C9 2.4480 2.7910 -0.6830 C.ar 1 UNK -0.0614 13 C10 3.7110 -0.7070 -0.0380 C.3 1 UNK 0.1080 14 O 4.7870 -0.5430 -0.9640 O.3 1 UNK -0.3824 15 H 6.2798 -1.0340 0.7671 H 1 UNK 0.0834 16 H1 5.6300 -1.1986 4.7836 H 1 UNK 0.1047 17 H2 2.4082 -0.7186 2.3392 H 1 UNK 0.0834 18 H3 0.5327 3.5332 -0.2531 H 1 UNK 0.0618 19 H4 -0.2854 1.4575 0.6681 H 1 UNK 0.0618 20 H5 1.1631 -0.4717 0.7714 H 1 UNK 0.0621 21 H6 4.2437 1.7479 -0.9802 H 1 UNK 0.0621 22 H7 2.7978 3.6783 -1.0772 H 1 UNK 0.0618 23 H8 3.1525 -1.5838 -0.2916 H 1 UNK 0.0695 24 H9 5.2932 0.2518 -0.7340 H 1 UNK 0.2107 @BOND 1 14 13 1 2 12 11 ar 3 12 7 ar 4 11 10 ar 5 7 8 ar 6 10 13 1 7 10 9 ar 8 13 1 1 9 8 9 ar 10 1 2 ar 11 1 6 ar 12 2 3 ar 13 6 5 ar 14 3 4 ar 15 5 4 ar 16 2 15 1 17 4 16 1 18 6 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 14 24 1 @MOLECULE FDBF07610 17 18 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0170 1.3900 0.0100 C.ar 1 UNK -0.0409 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK 0.0476 3 C2 1.1800 -0.6900 -0.0130 C.ar 1 UNK 0.0378 4 C3 2.3930 0.0150 -0.0210 C.ar 1 UNK 0.3174 5 C4 2.3720 1.4340 -0.0130 C.ar 1 UNK 0.1444 6 C5 1.1420 2.1060 0.0030 C.ar 1 UNK -0.0282 7 N 3.5390 2.0940 -0.0200 N.ar 1 UNK -0.2234 8 C6 4.6640 1.4050 -0.0340 C.ar 1 UNK 0.1884 9 N1 4.6660 0.0720 -0.0410 N.ar 1 UNK 0.0657 10 N2 3.5750 -0.6150 -0.0350 N.ar 1 UNK 0.1358 11 O 3.6270 -2.0300 -0.0430 O.3 1 UNK -0.2563 12 Cl -1.4970 -0.8800 0.0120 Cl 1 UNK -0.0833 13 H -0.9217 1.8864 0.0214 H 1 UNK 0.0633 14 H1 1.1795 -1.7220 -0.0184 H 1 UNK 0.0701 15 H2 1.1145 3.1376 0.0094 H 1 UNK 0.0641 16 H3 5.5639 1.9101 -0.0397 H 1 UNK 0.1110 17 H4 2.8333 -2.5280 -0.0386 H 1 UNK 0.3865 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 2 12 1 5 3 4 ar 6 4 5 ar 7 4 10 ar 8 5 6 ar 9 5 7 ar 10 7 8 ar 11 8 9 ar 12 9 10 ar 13 10 11 1 14 1 13 1 15 3 14 1 16 6 15 1 17 8 16 1 18 11 17 1 @MOLECULE FDBF07611 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.0766 -0.0917 0.0986 O.3 1 UNK -0.3772 2 C 2.4786 -0.2080 0.0618 C.3 1 UNK 0.1098 3 N 2.9599 1.1114 -0.1441 N.am 1 UNK -0.2954 4 C1 4.2955 1.3759 -0.2252 C.2 1 UNK 0.2016 5 O1 5.1869 0.5443 -0.1314 O.2 1 UNK -0.2795 6 H 0.7373 -0.9931 0.2292 H 1 UNK 0.2114 7 H1 2.7880 -0.8506 -0.7676 H 1 UNK 0.0767 8 H2 2.8565 -0.5997 1.0107 H 1 UNK 0.0767 9 H3 2.2711 1.8429 -0.2352 H 1 UNK 0.1506 10 H4 4.4969 2.4473 -0.3891 H 1 UNK 0.1252 @BOND 1 1 2 1 2 2 3 1 3 3 4 am 4 4 5 2 5 1 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 4 10 1 @MOLECULE FDBF07612 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4830 -3.9110 -2.5470 C.3 1 UNK 0.0004 2 N 2.4070 -4.4280 -1.5350 N.am 1 UNK -0.3143 3 C1 1.9840 -5.2690 -0.6360 C.2 1 UNK 0.2474 4 O 0.6910 -5.6650 -0.6360 O.2 1 UNK -0.2701 5 C2 2.9170 -5.7900 0.3840 C.ar 1 UNK 0.0780 6 C3 4.2560 -5.3830 0.3880 C.ar 1 UNK 0.1289 7 C4 5.1220 -5.8740 1.3530 C.ar 1 UNK -0.0194 8 C5 4.6660 -6.7700 2.3000 C.ar 1 UNK -0.0583 9 C6 3.3430 -7.1800 2.2960 C.ar 1 UNK -0.0608 10 C7 2.4690 -6.6960 1.3470 C.ar 1 UNK -0.0461 11 O1 4.7030 -4.5020 -0.5440 O.3 1 UNK -0.5060 12 H 2.0043 -3.2381 -3.1954 H 1 UNK 0.0426 13 H1 0.6804 -3.3924 -2.0655 H 1 UNK 0.0426 14 H2 1.0893 -4.7248 -3.1195 H 1 UNK 0.0426 15 H3 3.3482 -4.1394 -1.5347 H 1 UNK 0.1487 16 H4 6.1081 -5.5697 1.3637 H 1 UNK 0.0654 17 H5 5.3145 -7.1360 3.0145 H 1 UNK 0.0619 18 H6 3.0105 -7.8506 3.0065 H 1 UNK 0.0618 19 H7 1.4838 -7.0031 1.3481 H 1 UNK 0.0626 20 H8 4.1163 -4.1712 -1.1954 H 1 UNK 0.2922 @BOND 1 1 2 1 2 2 3 am 3 3 4 2 4 3 5 1 5 11 6 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 10 9 ar 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 7 16 1 17 8 17 1 18 9 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF07613 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.3263 -0.5019 -0.4298 O.3 1 UNK -0.3702 2 C 2.4805 0.6380 -0.6136 C.3 1 UNK 0.1683 3 N 1.4334 0.1401 -1.4765 N.am 1 UNK -0.2895 4 C1 0.1411 0.5652 -1.3838 C.2 1 UNK 0.2019 5 O1 -0.2695 1.3927 -0.5822 O.2 1 UNK -0.2795 6 C2 3.2734 1.8934 -1.1438 C.3 1 UNK 0.2323 7 Cl 2.2584 3.3572 -1.2688 Cl 1 UNK -0.0788 8 Cl1 4.6302 2.2444 -0.0035 Cl 1 UNK -0.0788 9 Cl2 4.0011 1.5594 -2.7572 Cl 1 UNK -0.0788 10 H 4.0587 -0.2217 0.1506 H 1 UNK 0.2119 11 H1 2.0418 0.8770 0.3631 H 1 UNK 0.0849 12 H2 1.6837 -0.5830 -2.1377 H 1 UNK 0.1510 13 H3 -0.5150 0.0684 -2.1167 H 1 UNK 0.1252 @BOND 1 3 4 am 2 4 5 2 3 2 6 1 4 6 7 1 5 6 8 1 6 6 9 1 7 2 3 1 8 2 1 1 9 1 10 1 10 2 11 1 11 3 12 1 12 4 13 1 @MOLECULE FDBF07614 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.4830 -3.9110 -2.5470 C.3 1 UNK 0.0587 2 N 2.4070 -4.4280 -1.5350 N.am 1 UNK -0.3072 3 C1 1.9840 -5.2690 -0.6360 C.2 1 UNK 0.2477 4 O 0.6910 -5.6650 -0.6360 O.2 1 UNK -0.2701 5 C2 1.9860 -4.2930 -3.9410 C.3 1 UNK 0.2058 6 Cl 3.6230 -3.5840 -4.2030 Cl 1 UNK -0.0817 7 Cl1 2.0800 -6.0890 -4.0740 Cl 1 UNK -0.0817 8 Cl2 0.8480 -3.6560 -5.1860 Cl 1 UNK -0.0817 9 C3 2.9170 -5.7900 0.3840 C.ar 1 UNK 0.0780 10 C4 4.2560 -5.3830 0.3880 C.ar 1 UNK 0.1289 11 C5 5.1220 -5.8740 1.3530 C.ar 1 UNK -0.0194 12 C6 4.6660 -6.7700 2.3000 C.ar 1 UNK -0.0583 13 C7 3.3430 -7.1800 2.2960 C.ar 1 UNK -0.0608 14 C8 2.4690 -6.6960 1.3470 C.ar 1 UNK -0.0461 15 O1 4.7030 -4.5020 -0.5440 O.3 1 UNK -0.5060 16 H 0.5116 -4.3316 -2.3909 H 1 UNK 0.0504 17 H1 1.4277 -2.8454 -2.4678 H 1 UNK 0.0504 18 H2 3.3482 -4.1394 -1.5347 H 1 UNK 0.1492 19 H3 6.1081 -5.5697 1.3637 H 1 UNK 0.0654 20 H4 5.3145 -7.1360 3.0145 H 1 UNK 0.0619 21 H5 3.0105 -7.8506 3.0065 H 1 UNK 0.0618 22 H6 1.4838 -7.0031 1.3481 H 1 UNK 0.0626 23 H7 4.1163 -4.1712 -1.1954 H 1 UNK 0.2922 @BOND 1 8 5 1 2 6 5 1 3 7 5 1 4 5 1 1 5 1 2 1 6 2 3 am 7 3 4 2 8 3 9 1 9 15 10 1 10 9 10 ar 11 9 14 ar 12 10 11 ar 13 14 13 ar 14 11 12 ar 15 13 12 ar 16 1 16 1 17 1 17 1 18 2 18 1 19 11 19 1 20 12 20 1 21 13 21 1 22 14 22 1 23 15 23 1 @MOLECULE FDBF07615 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.0646 0.5883 0.8847 C.3 1 UNK 0.0384 2 O 4.6549 0.5032 -0.4055 O.3 1 UNK -0.3648 3 C1 3.7081 0.1113 -1.3820 C.3 1 UNK 0.1126 4 N 4.4282 0.0658 -2.6124 N.am 1 UNK -0.2952 5 C2 3.8230 -0.2648 -3.7895 C.2 1 UNK 0.2016 6 O1 2.6401 -0.5335 -3.9282 O.2 1 UNK -0.2795 7 H 4.8251 0.9400 1.5876 H 1 UNK 0.0524 8 H1 3.7162 -0.3958 1.2131 H 1 UNK 0.0524 9 H2 3.2351 1.3021 0.8852 H 1 UNK 0.0524 10 H3 2.8956 0.8416 -1.4624 H 1 UNK 0.0769 11 H4 3.3047 -0.8837 -1.1662 H 1 UNK 0.0769 12 H5 5.4213 0.2337 -2.5657 H 1 UNK 0.1506 13 H6 4.5355 -0.2676 -4.6325 H 1 UNK 0.1252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 am 5 5 6 2 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 5 13 1 @MOLECULE FDBF07616 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.0337 -0.6158 0.2840 C.3 1 UNK -0.0415 2 C1 2.4617 -0.1049 0.3747 C.3 1 UNK 0.0468 3 O 3.1098 -0.2427 -0.8936 O.3 1 UNK -0.3618 4 C2 4.4770 0.1351 -0.8112 C.3 1 UNK 0.1129 5 N 5.0316 0.0036 -2.1234 N.am 1 UNK -0.2952 6 C3 6.3448 0.2821 -2.3699 C.2 1 UNK 0.2016 7 O1 7.1563 0.6775 -1.5390 O.2 1 UNK -0.2795 8 H 0.5074 -0.4619 1.2320 H 1 UNK 0.0252 9 H1 1.0124 -1.6848 0.0472 H 1 UNK 0.0252 10 H2 0.4838 -0.0990 -0.5088 H 1 UNK 0.0252 11 H3 3.0044 -0.6750 1.1375 H 1 UNK 0.0558 12 H4 2.4464 0.9517 0.6641 H 1 UNK 0.0558 13 H5 5.0206 -0.5313 -0.1332 H 1 UNK 0.0769 14 H6 4.5832 1.1748 -0.4823 H 1 UNK 0.0769 15 H7 4.4329 -0.3522 -2.8545 H 1 UNK 0.1506 16 H8 6.6181 0.1102 -3.4239 H 1 UNK 0.1252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 am 6 6 7 2 7 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 @MOLECULE FDBF07617 16 15 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.3454 1.5981 -0.9134 C.3 1 UNK 0.0389 2 O 3.6072 0.9492 -1.0299 O.3 1 UNK -0.3577 3 C1 3.5305 -0.4846 -1.0800 C.3 1 UNK 0.1710 4 N 3.1427 -0.9190 0.2607 N.am 1 UNK -0.2894 5 C2 1.9981 -1.6251 0.5137 C.2 1 UNK 0.2019 6 O1 1.1670 -1.9451 -0.3110 O.2 1 UNK -0.2795 7 C3 4.9135 -1.0917 -1.5492 C.3 1 UNK 0.2325 8 Cl 5.3752 -0.4882 -3.1794 Cl 1 UNK -0.0788 9 Cl1 6.2431 -0.6641 -0.4013 Cl 1 UNK -0.0788 10 Cl2 4.8312 -2.8891 -1.6287 Cl 1 UNK -0.0788 11 H 2.5362 2.6534 -0.6978 H 1 UNK 0.0524 12 H1 1.7591 1.1926 -0.0848 H 1 UNK 0.0524 13 H2 1.7752 1.5314 -1.8448 H 1 UNK 0.0524 14 H3 2.7660 -0.7838 -1.8088 H 1 UNK 0.0851 15 H4 3.6926 -0.5756 1.0374 H 1 UNK 0.1510 16 H5 1.9003 -1.8676 1.5893 H 1 UNK 0.1252 @BOND 1 1 2 1 2 4 5 am 3 5 6 2 4 3 7 1 5 7 8 1 6 7 9 1 7 7 10 1 8 3 4 1 9 3 2 1 10 1 11 1 11 1 12 1 12 1 13 1 13 3 14 1 14 4 15 1 15 5 16 1 @MOLECULE FDBF07618 24 24 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.7390 -2.0270 -1.2650 C.3 1 UNK 0.0384 2 O 1.4080 -2.4880 -2.4410 O.3 1 UNK -0.3648 3 C1 1.4830 -3.9110 -2.5470 C.3 1 UNK 0.1130 4 N 2.4070 -4.4280 -1.5350 N.am 1 UNK -0.2885 5 C2 1.9840 -5.2690 -0.6360 C.2 1 UNK 0.2492 6 O1 0.6910 -5.6650 -0.6360 O.2 1 UNK -0.2700 7 C3 2.9170 -5.7900 0.3840 C.ar 1 UNK 0.0781 8 C4 4.2560 -5.3830 0.3880 C.ar 1 UNK 0.1289 9 C5 5.1220 -5.8740 1.3530 C.ar 1 UNK -0.0194 10 C6 4.6660 -6.7700 2.3000 C.ar 1 UNK -0.0583 11 C7 3.3430 -7.1800 2.2960 C.ar 1 UNK -0.0608 12 C8 2.4690 -6.6960 1.3470 C.ar 1 UNK -0.0461 13 O2 4.7030 -4.5020 -0.5440 O.3 1 UNK -0.5060 14 H 0.7244 -0.9571 -1.2592 H 1 UNK 0.0524 15 H1 1.2566 -2.3813 -0.3981 H 1 UNK 0.0524 16 H2 -0.2648 -2.3975 -1.2573 H 1 UNK 0.0524 17 H3 1.8354 -4.1780 -3.5214 H 1 UNK 0.0769 18 H4 0.5117 -4.3319 -2.3913 H 1 UNK 0.0769 19 H5 3.3482 -4.1394 -1.5347 H 1 UNK 0.1512 20 H6 6.1081 -5.5697 1.3637 H 1 UNK 0.0654 21 H7 5.3145 -7.1360 3.0145 H 1 UNK 0.0619 22 H8 3.0105 -7.8506 3.0065 H 1 UNK 0.0618 23 H9 1.4838 -7.0031 1.3481 H 1 UNK 0.0626 24 H10 4.1163 -4.1712 -1.1954 H 1 UNK 0.2922 @BOND 1 3 2 1 2 3 4 1 3 2 1 1 4 4 5 am 5 5 6 2 6 5 7 1 7 13 8 1 8 7 8 ar 9 7 12 ar 10 8 9 ar 11 12 11 ar 12 9 10 ar 13 11 10 ar 14 1 14 1 15 1 15 1 16 1 16 1 17 3 17 1 18 3 18 1 19 4 19 1 20 9 20 1 21 10 21 1 22 11 22 1 23 12 23 1 24 13 24 1 @MOLECULE FDBF07619 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5470 0.6500 -0.3810 C.3 1 UNK -0.0186 2 C1 0.4310 -0.8410 -0.1950 C.2 1 UNK 0.0839 3 N 0.3200 -1.3380 0.9940 N.2 1 UNK -0.0918 4 O 0.3080 -0.4810 2.1210 O.2 1 UNK -0.4090 5 C2 0.4440 -1.7350 -1.3700 C.ar 1 UNK -0.0009 6 C3 0.3370 -3.1160 -1.2010 C.ar 1 UNK -0.0528 7 C4 0.3430 -3.9460 -2.3040 C.ar 1 UNK -0.0611 8 C5 0.4680 -3.4110 -3.5740 C.ar 1 UNK -0.0617 9 C6 0.5810 -2.0430 -3.7480 C.ar 1 UNK -0.0611 10 C7 0.5690 -1.2020 -2.6550 C.ar 1 UNK -0.0528 11 H 0.6296 0.8740 -1.4240 H 1 UNK 0.0294 12 H1 1.4166 1.0066 0.1303 H 1 UNK 0.0294 13 H2 -0.3229 1.1280 0.0187 H 1 UNK 0.0294 14 H3 0.2276 -0.8409 2.9824 H 1 UNK 0.3278 15 H4 0.2536 -3.5160 -0.2533 H 1 UNK 0.0624 16 H5 0.2541 -4.9668 -2.1813 H 1 UNK 0.0618 17 H6 0.4770 -4.0355 -4.3956 H 1 UNK 0.0618 18 H7 0.6745 -1.6510 -4.6981 H 1 UNK 0.0618 19 H8 0.6521 -0.1818 -2.7862 H 1 UNK 0.0624 @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 2 1 8 1 2 1 9 2 3 2 10 3 4 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 8 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF07620 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5470 0.6500 -0.3810 C.3 1 UNK -0.0186 2 C1 0.4310 -0.8410 -0.1950 C.2 1 UNK 0.0841 3 N 0.3200 -1.3380 0.9940 N.2 1 UNK -0.0896 4 O 0.3080 -0.4810 2.1210 O.2 1 UNK -0.3969 5 C2 0.1800 -1.1640 3.3700 C.3 1 UNK 0.1072 6 C3 0.4440 -1.7350 -1.3700 C.ar 1 UNK -0.0009 7 C4 0.3370 -3.1160 -1.2010 C.ar 1 UNK -0.0528 8 C5 0.3430 -3.9460 -2.3040 C.ar 1 UNK -0.0611 9 C6 0.4680 -3.4110 -3.5740 C.ar 1 UNK -0.0617 10 C7 0.5810 -2.0430 -3.7480 C.ar 1 UNK -0.0611 11 C8 0.5690 -1.2020 -2.6550 C.ar 1 UNK -0.0528 12 H 0.6296 0.8740 -1.4240 H 1 UNK 0.0294 13 H1 1.4166 1.0066 0.1303 H 1 UNK 0.0294 14 H2 -0.3229 1.1280 0.0187 H 1 UNK 0.0294 15 H3 0.1790 -0.4511 4.1679 H 1 UNK 0.0687 16 H4 1.0023 -1.8372 3.4943 H 1 UNK 0.0687 17 H5 -0.7371 -1.7150 3.3828 H 1 UNK 0.0687 18 H6 0.2536 -3.5160 -0.2533 H 1 UNK 0.0624 19 H7 0.2541 -4.9668 -2.1813 H 1 UNK 0.0618 20 H8 0.4770 -4.0355 -4.3956 H 1 UNK 0.0618 21 H9 0.6745 -1.6510 -4.6981 H 1 UNK 0.0618 22 H10 0.6521 -0.1818 -2.7862 H 1 UNK 0.0624 @BOND 1 10 9 ar 2 10 11 ar 3 9 8 ar 4 11 6 ar 5 8 7 ar 6 6 7 ar 7 6 2 1 8 1 2 1 9 2 3 2 10 3 4 1 11 4 5 1 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 7 18 1 19 8 19 1 20 9 20 1 21 10 21 1 22 11 22 1 @MOLECULE FDBF07621 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5470 0.6500 -0.3810 C.3 1 UNK -0.0186 2 C1 0.4310 -0.8410 -0.1950 C.2 1 UNK 0.0839 3 N 0.3200 -1.3380 0.9940 N.2 1 UNK -0.0918 4 O 0.3080 -0.4810 2.1210 O.2 1 UNK -0.4090 5 C2 0.4440 -1.7350 -1.3700 C.ar 1 UNK -0.0004 6 C3 0.3370 -3.1160 -1.2010 C.ar 1 UNK -0.0412 7 C4 0.3430 -3.9460 -2.3040 C.ar 1 UNK 0.0554 8 C5 0.4680 -3.4110 -3.5740 C.ar 1 UNK -0.0501 9 C6 0.5810 -2.0430 -3.7480 C.ar 1 UNK -0.0606 10 C7 0.5690 -1.2020 -2.6550 C.ar 1 UNK -0.0528 11 C8 0.2210 -5.4370 -2.1250 C.3 1 UNK 0.4174 12 F 0.2590 -6.0620 -3.3760 F 1 UNK -0.1659 13 F1 1.2820 -5.9010 -1.3390 F 1 UNK -0.1659 14 F2 -0.9920 -5.7320 -1.4920 F 1 UNK -0.1659 15 H 0.6296 0.8740 -1.4240 H 1 UNK 0.0294 16 H1 1.4166 1.0066 0.1303 H 1 UNK 0.0294 17 H2 -0.3229 1.1280 0.0187 H 1 UNK 0.0294 18 H3 0.2276 -0.8409 2.9824 H 1 UNK 0.3278 19 H4 0.2536 -3.5160 -0.2533 H 1 UNK 0.0629 20 H5 0.4770 -4.0355 -4.3956 H 1 UNK 0.0623 21 H6 0.6745 -1.6510 -4.6981 H 1 UNK 0.0618 22 H7 0.6521 -0.1818 -2.7862 H 1 UNK 0.0624 @BOND 1 9 8 ar 2 9 10 ar 3 8 7 ar 4 12 11 1 5 10 5 ar 6 7 11 1 7 7 6 ar 8 11 14 1 9 11 13 1 10 5 6 ar 11 5 2 1 12 1 2 1 13 2 3 2 14 3 4 1 15 1 15 1 16 1 16 1 17 1 17 1 18 4 18 1 19 6 19 1 20 8 20 1 21 9 21 1 22 10 22 1 @MOLECULE FDBF07622 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.5470 0.6500 -0.3810 C.3 1 UNK -0.0262 2 C1 0.4310 -0.8410 -0.1950 C.2 1 UNK 0.0409 3 N 0.3200 -1.3380 0.9940 N.2 1 UNK -0.0974 4 O 0.3080 -0.4810 2.1210 O.2 1 UNK -0.3893 5 C2 0.1800 -1.1640 3.3700 C.3 1 UNK 0.1429 6 C3 0.1780 -0.1610 4.4940 C.ar 1 UNK -0.0078 7 C4 0.0280 -0.5890 5.8120 C.ar 1 UNK -0.0553 8 C5 0.0340 0.3460 6.8480 C.ar 1 UNK -0.0614 9 C6 0.1750 1.6880 6.5610 C.ar 1 UNK -0.0617 10 C7 0.3170 2.1070 5.2500 C.ar 1 UNK -0.0614 11 C8 0.3190 1.1850 4.2200 C.ar 1 UNK -0.0553 12 H 0.6296 0.8740 -1.4240 H 1 UNK 0.0288 13 H1 1.4166 1.0066 0.1303 H 1 UNK 0.0288 14 H2 -0.3229 1.1280 0.0187 H 1 UNK 0.0288 15 H3 0.4401 -1.4656 -1.0165 H 1 UNK 0.0812 16 H4 1.0025 -1.8370 3.4942 H 1 UNK 0.0775 17 H5 -0.7372 -1.7149 3.3825 H 1 UNK 0.0775 18 H6 -0.0870 -1.5931 6.0208 H 1 UNK 0.0621 19 H7 -0.0668 0.0342 7.8266 H 1 UNK 0.0618 20 H8 0.1746 2.3809 7.3258 H 1 UNK 0.0618 21 H9 0.4219 3.1120 5.0402 H 1 UNK 0.0618 22 H10 0.4261 1.5034 3.2442 H 1 UNK 0.0621 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 1 5 5 6 1 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 1 12 1 13 1 13 1 14 1 14 1 15 2 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 FDBF07623 9 8 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9270 -2.5830 0.0590 C.3 1 UNK 0.0787 2 C1 -2.6110 -3.9500 0.6070 C.2 1 UNK 0.0216 3 N -1.3750 -4.3370 0.7150 N.2 1 UNK -0.3094 4 O -4.3390 -2.4530 -0.1140 O.3 1 UNK -0.3895 5 H -2.5814 -1.8362 0.7429 H 1 UNK 0.0616 6 H1 -2.4393 -2.4561 -0.8849 H 1 UNK 0.0616 7 H2 -3.3759 -4.5793 0.8967 H 1 UNK 0.0799 8 H3 -0.6453 -3.7367 0.4386 H 1 UNK 0.1857 9 H4 -4.7815 -2.5680 0.7415 H 1 UNK 0.2099 @BOND 1 4 1 1 2 1 2 1 3 2 3 2 4 1 5 1 5 1 6 1 6 2 7 1 7 3 8 1 8 4 9 1 @MOLECULE FDBF07624 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9270 -2.5830 0.0590 C.3 1 UNK 0.0405 2 C1 -2.6110 -3.9500 0.6070 C.2 1 UNK 0.2759 3 N -1.3750 -4.3370 0.7150 N.2 1 UNK -0.2446 4 N1 -3.6350 -4.7930 0.9950 N.pl3 1 UNK -0.1372 5 C2 -4.8620 -4.4200 1.4520 C.3 1 UNK 0.2521 6 N2 -5.5520 -5.4960 1.7120 N.4 1 UNK -0.3092 7 C3 -4.8060 -6.5790 1.4460 C.3 1 UNK 0.0708 8 C4 -3.6070 -6.1670 0.9980 C.3 1 UNK 0.1959 9 H -2.0162 -2.0776 -0.1858 H 1 UNK 0.0353 10 H1 -3.4615 -2.0187 0.7944 H 1 UNK 0.0353 11 H2 -3.5278 -2.6816 -0.8209 H 1 UNK 0.0353 12 H3 -0.6453 -3.7367 0.4387 H 1 UNK 0.1923 13 H4 -5.1909 -3.4492 1.5725 H 1 UNK 0.1604 14 H5 -6.4763 -5.5111 2.0507 H 1 UNK 0.1705 15 H6 -5.1019 -7.5605 1.5649 H 1 UNK 0.0869 16 H7 -2.8177 -6.7670 0.7116 H 1 UNK 0.1397 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 8 1 5 4 5 1 6 8 7 1 7 7 6 1 8 5 6 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 7 15 1 16 8 16 1 @MOLECULE FDBF07625 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9270 -2.5830 0.0590 C.3 1 UNK 0.0793 2 C1 -2.6110 -3.9500 0.6070 C.2 1 UNK 0.0311 3 N -1.3750 -4.3370 0.7150 N.2 1 UNK -0.2575 4 O -4.3390 -2.4530 -0.1140 O.3 1 UNK -0.3895 5 C2 -0.3570 -3.4270 0.5850 C.ar 1 UNK 0.0637 6 C3 0.7360 -3.7100 -0.2340 C.ar 1 UNK -0.0350 7 C4 1.7540 -2.7880 -0.3640 C.ar 1 UNK -0.0414 8 C5 1.6980 -1.5890 0.3240 C.ar 1 UNK 0.0411 9 C6 0.6170 -1.3040 1.1420 C.ar 1 UNK -0.0414 10 C7 -0.4090 -2.2150 1.2760 C.ar 1 UNK -0.0350 11 Cl 2.9860 -0.4360 0.1610 Cl 1 UNK -0.0835 12 H -2.5814 -1.8362 0.7429 H 1 UNK 0.0616 13 H1 -2.4393 -2.4561 -0.8849 H 1 UNK 0.0616 14 H2 -3.3759 -4.5793 0.8967 H 1 UNK 0.0806 15 H3 -4.7815 -2.5680 0.7415 H 1 UNK 0.2099 16 H4 0.7831 -4.6073 -0.7417 H 1 UNK 0.0639 17 H5 2.5593 -2.9932 -0.9760 H 1 UNK 0.0633 18 H6 0.5796 -0.4077 1.6522 H 1 UNK 0.0633 19 H7 -1.2137 -2.0015 1.8858 H 1 UNK 0.0639 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 4 1 1 5 1 2 1 6 11 8 1 7 8 9 ar 8 5 3 1 9 5 10 ar 10 2 3 2 11 9 10 ar 12 1 12 1 13 1 13 1 14 2 14 1 15 4 15 1 16 6 16 1 17 7 17 1 18 9 18 1 19 10 19 1 @MOLECULE FDBF07626 26 27 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9270 -2.5830 0.0590 C.3 1 UNK 0.0411 2 C1 -2.6110 -3.9500 0.6070 C.2 1 UNK 0.2836 3 N -1.3750 -4.3370 0.7150 N.2 1 UNK -0.1910 4 C2 -0.3570 -3.4270 0.5850 C.ar 1 UNK 0.0701 5 C3 0.7360 -3.7100 -0.2340 C.ar 1 UNK -0.0347 6 C4 1.7540 -2.7880 -0.3640 C.ar 1 UNK -0.0414 7 C5 1.6980 -1.5890 0.3240 C.ar 1 UNK 0.0411 8 C6 0.6170 -1.3040 1.1420 C.ar 1 UNK -0.0414 9 C7 -0.4090 -2.2150 1.2760 C.ar 1 UNK -0.0347 10 Cl 2.9860 -0.4360 0.1610 Cl 1 UNK -0.0835 11 N1 -3.6350 -4.7930 0.9950 N.pl3 1 UNK -0.1368 12 C8 -4.8620 -4.4200 1.4520 C.3 1 UNK 0.2521 13 N2 -5.5520 -5.4960 1.7120 N.4 1 UNK -0.3092 14 C9 -4.8060 -6.5790 1.4460 C.3 1 UNK 0.0708 15 C10 -3.6070 -6.1670 0.9980 C.3 1 UNK 0.1959 16 H -2.0162 -2.0776 -0.1858 H 1 UNK 0.0354 17 H1 -3.4615 -2.0187 0.7944 H 1 UNK 0.0354 18 H2 -3.5278 -2.6816 -0.8209 H 1 UNK 0.0354 19 H3 0.7831 -4.6073 -0.7417 H 1 UNK 0.0639 20 H4 2.5593 -2.9932 -0.9760 H 1 UNK 0.0633 21 H5 0.5796 -0.4077 1.6522 H 1 UNK 0.0633 22 H6 -1.2137 -2.0015 1.8858 H 1 UNK 0.0639 23 H7 -5.1909 -3.4492 1.5725 H 1 UNK 0.1604 24 H8 -6.4763 -5.5111 2.0507 H 1 UNK 0.1705 25 H9 -5.1019 -7.5605 1.5649 H 1 UNK 0.0869 26 H10 -2.8177 -6.7670 0.7116 H 1 UNK 0.1397 @BOND 1 6 5 ar 2 6 7 ar 3 5 4 ar 4 1 2 1 5 10 7 1 6 7 8 ar 7 4 3 1 8 4 9 ar 9 2 3 2 10 2 11 1 11 11 15 1 12 11 12 1 13 15 14 1 14 8 9 ar 15 14 13 1 16 12 13 1 17 1 16 1 18 1 17 1 19 1 18 1 20 5 19 1 21 6 20 1 22 8 21 1 23 9 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 15 26 1 @MOLECULE FDBF07627 12 11 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7570 -1.1530 -0.5320 C.3 1 UNK 0.0369 2 C1 -2.9270 -2.5830 0.0590 C.3 1 UNK 0.0817 3 C2 -2.6110 -3.9500 0.6070 C.2 1 UNK 0.0218 4 N -1.3750 -4.3370 0.7150 N.2 1 UNK -0.3094 5 O -4.3390 -2.4530 -0.1140 O.3 1 UNK -0.3775 6 H -5.8216 -1.1377 -0.6384 H 1 UNK 0.0524 7 H1 -4.3013 -0.9165 -1.4708 H 1 UNK 0.0524 8 H2 -4.4613 -0.4307 0.2000 H 1 UNK 0.0524 9 H3 -2.5814 -1.8362 0.7429 H 1 UNK 0.0619 10 H4 -2.4393 -2.4561 -0.8849 H 1 UNK 0.0619 11 H5 -3.3759 -4.5793 0.8967 H 1 UNK 0.0799 12 H6 -0.6453 -3.7367 0.4386 H 1 UNK 0.1857 @BOND 1 1 5 1 2 5 2 1 3 2 3 1 4 3 4 2 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 @MOLECULE FDBF07628 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -4.7570 -1.1530 -0.5320 C.3 1 UNK 0.0372 2 C1 -2.9270 -2.5830 0.0590 C.3 1 UNK 0.1511 3 C2 -2.6110 -3.9500 0.6070 C.2 1 UNK 0.3052 4 N -1.3750 -4.3370 0.7150 N.2 1 UNK -0.2423 5 O -4.3390 -2.4530 -0.1140 O.3 1 UNK -0.3706 6 N1 -3.6350 -4.7930 0.9950 N.pl3 1 UNK -0.1351 7 C3 -4.8620 -4.4200 1.4520 C.3 1 UNK 0.2522 8 N2 -5.5520 -5.4960 1.7120 N.4 1 UNK -0.3092 9 C4 -4.8060 -6.5790 1.4460 C.3 1 UNK 0.0708 10 C5 -3.6070 -6.1670 0.9980 C.3 1 UNK 0.1960 11 H -5.8216 -1.1377 -0.6384 H 1 UNK 0.0524 12 H1 -4.3013 -0.9165 -1.4708 H 1 UNK 0.0524 13 H2 -4.4613 -0.4307 0.2000 H 1 UNK 0.0524 14 H3 -2.5814 -1.8362 0.7429 H 1 UNK 0.0689 15 H4 -2.4393 -2.4561 -0.8849 H 1 UNK 0.0689 16 H5 -0.6453 -3.7367 0.4387 H 1 UNK 0.1924 17 H6 -5.1909 -3.4492 1.5725 H 1 UNK 0.1604 18 H7 -6.4763 -5.5111 2.0507 H 1 UNK 0.1705 19 H8 -5.1019 -7.5605 1.5649 H 1 UNK 0.0869 20 H9 -2.8177 -6.7670 0.7116 H 1 UNK 0.1397 @BOND 1 1 5 1 2 5 2 1 3 2 3 1 4 3 4 2 5 3 6 1 6 6 10 1 7 6 7 1 8 10 9 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 4 16 1 17 7 17 1 18 8 18 1 19 9 19 1 20 10 20 1 @MOLECULE FDBF07629 27 28 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9270 -2.5830 0.0590 C.3 1 UNK 0.1486 2 C1 -2.6110 -3.9500 0.6070 C.2 1 UNK 0.3127 3 N -1.3750 -4.3370 0.7150 N.2 1 UNK -0.1887 4 O -4.3390 -2.4530 -0.1140 O.3 1 UNK -0.3826 5 C2 -0.3570 -3.4270 0.5850 C.ar 1 UNK 0.0702 6 C3 0.7360 -3.7100 -0.2340 C.ar 1 UNK -0.0347 7 C4 1.7540 -2.7880 -0.3640 C.ar 1 UNK -0.0414 8 C5 1.6980 -1.5890 0.3240 C.ar 1 UNK 0.0411 9 C6 0.6170 -1.3040 1.1420 C.ar 1 UNK -0.0414 10 C7 -0.4090 -2.2150 1.2760 C.ar 1 UNK -0.0347 11 Cl 2.9860 -0.4360 0.1610 Cl 1 UNK -0.0835 12 N1 -3.6350 -4.7930 0.9950 N.pl3 1 UNK -0.1346 13 C8 -4.8620 -4.4200 1.4520 C.3 1 UNK 0.2522 14 N2 -5.5520 -5.4960 1.7120 N.4 1 UNK -0.3092 15 C9 -4.8060 -6.5790 1.4460 C.3 1 UNK 0.0708 16 C10 -3.6070 -6.1670 0.9980 C.3 1 UNK 0.1960 17 H -2.5814 -1.8362 0.7429 H 1 UNK 0.0686 18 H1 -2.4393 -2.4561 -0.8849 H 1 UNK 0.0686 19 H2 -4.7815 -2.5680 0.7415 H 1 UNK 0.2102 20 H3 0.7831 -4.6073 -0.7417 H 1 UNK 0.0639 21 H4 2.5593 -2.9932 -0.9760 H 1 UNK 0.0633 22 H5 0.5796 -0.4077 1.6522 H 1 UNK 0.0633 23 H6 -1.2137 -2.0015 1.8858 H 1 UNK 0.0639 24 H7 -5.1909 -3.4492 1.5725 H 1 UNK 0.1604 25 H8 -6.4763 -5.5111 2.0507 H 1 UNK 0.1705 26 H9 -5.1019 -7.5605 1.5649 H 1 UNK 0.0869 27 H10 -2.8177 -6.7670 0.7116 H 1 UNK 0.1397 @BOND 1 7 6 ar 2 7 8 ar 3 6 5 ar 4 4 1 1 5 1 2 1 6 11 8 1 7 8 9 ar 8 5 3 1 9 5 10 ar 10 2 3 2 11 2 12 1 12 12 16 1 13 12 13 1 14 16 15 1 15 9 10 ar 16 15 14 1 17 13 14 1 18 1 17 1 19 1 18 1 20 4 19 1 21 6 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 16 27 1 @MOLECULE FDBF07631 8 7 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.9270 -2.5830 0.0590 C.3 1 UNK -0.0300 2 C1 -2.6110 -3.9500 0.6070 C.2 1 UNK -0.0068 3 N -1.3750 -4.3370 0.7150 N.2 1 UNK -0.3119 4 H -3.9874 -2.4410 0.0443 H 1 UNK 0.0286 5 H1 -2.5422 -2.4999 -0.9360 H 1 UNK 0.0286 6 H2 -2.4758 -1.8370 0.6793 H 1 UNK 0.0286 7 H3 -3.3759 -4.5793 0.8967 H 1 UNK 0.0772 8 H4 -0.6453 -3.7367 0.4386 H 1 UNK 0.1856 @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 @MOLECULE FDBF07635 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9932 -0.0464 0.0385 C.3 1 UNK 0.0648 2 N 0.5342 1.2179 0.5235 N.am 1 UNK -0.3051 3 C1 -0.7245 1.6773 0.2687 C.2 1 UNK 0.2009 4 O -1.5852 1.0943 -0.3812 O.2 1 UNK -0.2795 5 N1 2.4466 0.0378 -0.0740 N.3 1 UNK -0.2846 6 C2 2.8831 1.0510 -1.0640 C.3 1 UNK 0.0129 7 C3 2.5665 0.6969 -2.5324 C.3 1 UNK 0.0088 8 N2 3.1332 -0.6014 -2.9332 N.3 1 UNK -0.3136 9 C4 2.7112 -1.6435 -1.9824 C.3 1 UNK 0.0088 10 C5 2.9898 -1.2752 -0.5025 C.3 1 UNK 0.0129 11 H 0.4775 -0.3077 -0.8918 H 1 UNK 0.0632 12 H1 0.7143 -0.7862 0.7982 H 1 UNK 0.0632 13 H2 1.1680 1.7325 1.1239 H 1 UNK 0.1497 14 H3 -0.8905 2.6763 0.7112 H 1 UNK 0.1251 15 H4 3.9707 1.1674 -0.9597 H 1 UNK 0.0439 16 H5 2.4737 2.0395 -0.8258 H 1 UNK 0.0439 17 H6 2.9821 1.4741 -3.1832 H 1 UNK 0.0437 18 H7 1.4840 0.6963 -2.7050 H 1 UNK 0.0437 19 H8 4.1500 -0.5266 -2.8893 H 1 UNK 0.1220 20 H9 3.2434 -2.5695 -2.2275 H 1 UNK 0.0437 21 H10 1.6455 -1.8543 -2.1292 H 1 UNK 0.0437 22 H11 4.0779 -1.2517 -0.3529 H 1 UNK 0.0439 23 H12 2.6216 -2.0743 0.1527 H 1 UNK 0.0439 @BOND 1 1 2 1 2 2 3 am 3 3 4 2 4 1 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 5 10 1 11 1 11 1 12 1 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 9 20 1 21 9 21 1 22 10 22 1 23 10 23 1 @MOLECULE FDBF07637 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.4996 1.3054 -0.1081 C.3 1 UNK 0.0133 2 N 1.2926 0.0872 0.2441 N.3 1 UNK -0.2786 3 C1 0.7241 -0.9896 -0.6069 C.3 1 UNK 0.0133 4 C2 -0.7983 -1.2135 -0.4271 C.3 1 UNK 0.0088 5 N1 -1.5751 0.0024 -0.6917 N.3 1 UNK -0.3136 6 C3 -1.0340 1.1568 0.0362 C.3 1 UNK 0.0088 7 C4 1.2680 -0.2149 1.7103 C.3 1 UNK 0.1240 8 C5 2.0575 -1.5003 2.2880 C.3 1 UNK 0.2218 9 Cl 2.0199 -1.5266 4.1030 Cl 1 UNK -0.0799 10 Cl1 1.3533 -3.0823 1.7902 Cl 1 UNK -0.0799 11 Cl2 3.7939 -1.4693 1.7993 Cl 1 UNK -0.0799 12 N2 1.8067 1.0123 2.3112 N.am 1 UNK -0.2987 13 C6 1.1752 1.6916 3.3134 C.2 1 UNK 0.2012 14 O 0.0967 1.3793 3.8047 O.2 1 UNK -0.2795 15 H 0.7249 1.5529 -1.1555 H 1 UNK 0.0440 16 H1 0.8350 2.1866 0.4490 H 1 UNK 0.0440 17 H2 1.2775 -1.9228 -0.4994 H 1 UNK 0.0440 18 H3 0.9012 -0.7162 -1.6578 H 1 UNK 0.0440 19 H4 -1.0207 -1.5772 0.5822 H 1 UNK 0.0437 20 H5 -1.1294 -1.9923 -1.1227 H 1 UNK 0.0437 21 H6 -2.5494 -0.1424 -0.4267 H 1 UNK 0.1220 22 H7 -1.3095 1.0891 1.0945 H 1 UNK 0.0437 23 H8 -1.5107 2.0616 -0.3575 H 1 UNK 0.0437 24 H9 0.2312 -0.3264 2.0463 H 1 UNK 0.0713 25 H10 2.6725 1.3705 1.9290 H 1 UNK 0.1501 26 H11 1.7343 2.5870 3.6288 H 1 UNK 0.1252 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 7 2 1 8 7 8 1 9 8 9 1 10 8 10 1 11 8 11 1 12 7 12 1 13 12 13 am 14 13 14 2 15 1 15 1 16 1 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 12 25 1 26 13 26 1 @MOLECULE FDBF07639 26 26 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9340 0.8550 2.0790 C.3 1 UNK -0.0317 2 C1 0.0540 1.3450 -0.3940 C.3 1 UNK -0.0569 3 C2 -0.0370 -0.1360 -0.0200 C.3 1 UNK -0.0022 4 C3 0.7810 -0.4250 1.2550 C.3 1 UNK 0.0891 5 C4 2.1410 -0.9150 0.8030 C.2 1 UNK -0.0453 6 C5 2.1400 -0.9120 -0.7150 C.3 1 UNK -0.0287 7 C6 0.6440 -1.0140 -1.1010 C.3 1 UNK -0.0412 8 C7 3.1460 -1.2800 1.5880 C.2 1 UNK -0.0967 9 O 0.1330 -1.4320 2.0340 O.3 1 UNK -0.3840 10 C8 -1.4970 -0.5510 0.1720 C.3 1 UNK -0.0569 11 H 1.4199 1.6034 1.4885 H 1 UNK 0.0261 12 H1 1.5215 0.6506 2.9496 H 1 UNK 0.0261 13 H2 -0.0324 1.2062 2.3752 H 1 UNK 0.0261 14 H3 -0.5190 1.5251 -1.2795 H 1 UNK 0.0236 15 H4 1.0764 1.6059 -0.5716 H 1 UNK 0.0236 16 H5 -0.3318 1.9396 0.4075 H 1 UNK 0.0236 17 H6 2.5671 -0.0062 -1.0918 H 1 UNK 0.0311 18 H7 2.7216 -1.7115 -1.1242 H 1 UNK 0.0311 19 H8 0.2993 -2.0258 -1.0520 H 1 UNK 0.0274 20 H9 0.4374 -0.6979 -2.1022 H 1 UNK 0.0274 21 H10 4.0350 -1.6000 1.1729 H 1 UNK 0.0535 22 H11 3.0389 -1.2440 2.6138 H 1 UNK 0.0535 23 H12 0.0397 -2.2398 1.5051 H 1 UNK 0.2106 24 H13 -2.0474 -0.3430 -0.7217 H 1 UNK 0.0236 25 H14 -1.9197 -0.0017 0.9872 H 1 UNK 0.0236 26 H15 -1.5450 -1.5985 0.3848 H 1 UNK 0.0236 @BOND 1 7 6 1 2 7 3 1 3 6 5 1 4 2 3 1 5 3 10 1 6 3 4 1 7 5 4 1 8 5 8 2 9 4 9 1 10 4 1 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 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 10 24 1 25 10 25 1 26 10 26 1 @MOLECULE FDBF07641 23 23 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.0540 1.3450 -0.3940 C.3 1 UNK -0.0571 2 C1 -0.0370 -0.1360 -0.0200 C.3 1 UNK -0.0048 3 C2 0.7810 -0.4250 1.2550 C.3 1 UNK 0.0811 4 C3 2.1410 -0.9150 0.8030 C.2 1 UNK -0.0480 5 C4 2.1400 -0.9120 -0.7150 C.3 1 UNK -0.0290 6 C5 0.6440 -1.0140 -1.1010 C.3 1 UNK -0.0415 7 C6 3.1460 -1.2800 1.5880 C.2 1 UNK -0.0970 8 O 0.1330 -1.4320 2.0340 O.3 1 UNK -0.3870 9 C7 -1.4970 -0.5510 0.1720 C.3 1 UNK -0.0571 10 H -0.4207 1.9338 0.3629 H 1 UNK 0.0236 11 H1 -0.4359 1.5069 -1.3314 H 1 UNK 0.0236 12 H2 1.0822 1.6299 -0.4750 H 1 UNK 0.0236 13 H3 0.8709 0.4528 1.8602 H 1 UNK 0.0645 14 H4 2.6868 -1.7494 -1.0954 H 1 UNK 0.0311 15 H5 2.6066 -0.0388 -1.1208 H 1 UNK 0.0311 16 H6 0.4697 -0.6250 -2.0824 H 1 UNK 0.0274 17 H7 0.2768 -2.0186 -1.1307 H 1 UNK 0.0274 18 H8 3.0392 -1.2431 2.6138 H 1 UNK 0.0535 19 H9 4.0347 -1.6008 1.1729 H 1 UNK 0.0535 20 H10 0.0399 -2.2398 1.5052 H 1 UNK 0.2102 21 H11 -1.9477 0.0662 0.9209 H 1 UNK 0.0236 22 H12 -1.5392 -1.5746 0.4807 H 1 UNK 0.0236 23 H13 -2.0252 -0.4348 -0.7513 H 1 UNK 0.0236 @BOND 1 1 2 1 2 2 3 1 3 2 9 1 4 2 6 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 7 2 9 5 6 1 10 1 10 1 11 1 11 1 12 1 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 9 21 1 22 9 22 1 23 9 23 1 @MOLECULE FDBF07642 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.2950 -1.0500 -1.8980 C.2 1 UNK -0.0584 2 C1 1.4480 -0.3810 -3.0430 C.2 1 UNK -0.0564 3 C2 0.3320 0.4190 -3.5850 C.ar 1 UNK -0.0252 4 C3 -0.3200 1.3520 -2.7760 C.ar 1 UNK -0.0532 5 C4 -1.3580 2.1000 -3.2910 C.ar 1 UNK -0.0428 6 C5 -1.7620 1.9190 -4.6030 C.ar 1 UNK 0.0410 7 C6 -1.1230 0.9910 -5.4080 C.ar 1 UNK -0.0428 8 C7 -0.0800 0.2410 -4.9070 C.ar 1 UNK -0.0532 9 Cl -3.0740 2.8600 -5.2410 Cl 1 UNK -0.0835 10 C8 0.0280 -0.8940 -1.0970 C.3 1 UNK 0.0627 11 O -0.5660 -2.1770 -0.8910 O.3 1 UNK -0.3910 12 H 2.0446 -1.6742 -1.5612 H 1 UNK 0.0595 13 H1 2.3463 -0.4231 -3.5492 H 1 UNK 0.0621 14 H2 -0.0259 1.4815 -1.7953 H 1 UNK 0.0624 15 H3 -1.8348 2.7963 -2.6970 H 1 UNK 0.0632 16 H4 -1.4281 0.8604 -6.3852 H 1 UNK 0.0632 17 H5 0.3951 -0.4505 -5.5080 H 1 UNK 0.0624 18 H6 -0.6554 -0.2658 -1.6292 H 1 UNK 0.0601 19 H7 0.2567 -0.4506 -0.1504 H 1 UNK 0.0601 20 H8 -0.7733 -2.5789 -1.7492 H 1 UNK 0.2098 @BOND 1 7 8 ar 2 7 6 ar 3 9 6 1 4 8 3 ar 5 6 5 ar 6 3 2 1 7 3 4 ar 8 5 4 ar 9 2 1 2 10 1 10 1 11 10 11 1 12 1 12 1 13 2 13 1 14 4 14 1 15 5 15 1 16 7 16 1 17 8 17 1 18 10 18 1 19 10 19 1 20 11 20 1 @MOLECULE FDBF07645 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.2270 -0.3630 0.2870 C.3 1 UNK -0.0244 2 C1 -3.2440 0.7660 0.4640 C.3 1 UNK 0.0811 3 C2 -3.4430 1.0440 1.9550 C.3 1 UNK 0.0811 4 C3 -3.9580 -0.2200 2.6460 C.3 1 UNK -0.0244 5 C4 -2.9410 -1.3490 2.4690 C.3 1 UNK -0.0506 6 C5 -2.7420 -1.6270 0.9780 C.3 1 UNK -0.0506 7 O -2.7630 1.9460 -0.1810 O.3 1 UNK -0.3892 8 O1 -4.3930 2.0990 2.1200 O.3 1 UNK -0.3892 9 H -1.2935 -0.0736 0.7227 H 1 UNK 0.0291 10 H1 -2.0889 -0.5580 -0.7560 H 1 UNK 0.0291 11 H2 -4.1773 0.4769 0.0277 H 1 UNK 0.0619 12 H3 -2.5098 1.3330 2.3916 H 1 UNK 0.0619 13 H4 -4.8915 -0.5094 2.2103 H 1 UNK 0.0291 14 H5 -4.0961 -0.0250 3.6890 H 1 UNK 0.0291 15 H6 -3.3020 -2.2331 2.9516 H 1 UNK 0.0266 16 H7 -2.0078 -1.0601 2.9056 H 1 UNK 0.0266 17 H8 -2.0301 -2.4161 0.8544 H 1 UNK 0.0266 18 H9 -3.6752 -1.9165 0.5419 H 1 UNK 0.0266 19 H10 -1.9169 2.2085 0.2142 H 1 UNK 0.2099 20 H11 -5.2390 1.8371 1.7243 H 1 UNK 0.2099 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 8 1 7 4 5 1 8 5 6 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 8 20 1 @MOLECULE FDBF07646 22 22 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.1350 -0.0280 2.3950 N.am 1 UNK -0.2876 2 C -1.3070 0.2920 2.9780 C.2 1 UNK 0.2041 3 O -2.3390 -0.1980 2.5720 O.2 1 UNK -0.2792 4 C1 -0.0440 1.2690 -0.1360 C.3 1 UNK -0.0379 5 C2 -0.0780 -0.2330 -0.0110 C.ar 1 UNK -0.0289 6 C3 -0.1190 -0.8240 1.2450 C.ar 1 UNK 0.0404 7 C4 -0.1560 -2.2080 1.3560 C.ar 1 UNK -0.0107 8 C5 -0.1410 -2.9920 0.2180 C.ar 1 UNK 0.0456 9 C6 -0.0940 -2.3980 -1.0320 C.ar 1 UNK -0.0428 10 C7 -0.0630 -1.0210 -1.1450 C.ar 1 UNK -0.0557 11 Cl -0.1800 -4.7220 0.3560 Cl 1 UNK -0.0832 12 C8 -0.2070 -2.8540 2.7170 C.3 1 UNK -0.0366 13 H 0.7107 0.2988 2.7788 H 1 UNK 0.1546 14 H1 -1.3261 0.9538 3.7696 H 1 UNK 0.1255 15 H2 -0.0147 1.5402 -1.1706 H 1 UNK 0.0278 16 H3 0.8266 1.6483 0.3569 H 1 UNK 0.0278 17 H4 -0.9198 1.6845 0.3170 H 1 UNK 0.0278 18 H5 -0.0821 -2.9848 -1.8809 H 1 UNK 0.0632 19 H6 -0.0286 -0.5811 -2.0779 H 1 UNK 0.0621 20 H7 -0.2304 -3.9180 2.6061 H 1 UNK 0.0279 21 H8 -1.0865 -2.5297 3.2330 H 1 UNK 0.0279 22 H9 0.6597 -2.5728 3.2780 H 1 UNK 0.0279 @BOND 1 10 9 ar 2 10 5 ar 3 9 8 ar 4 4 5 1 5 5 6 ar 6 8 11 1 7 8 7 ar 8 6 7 ar 9 6 1 1 10 7 12 1 11 1 2 am 12 3 2 2 13 1 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 12 20 1 21 12 21 1 22 12 22 1 @MOLECULE FDBF07647 32 33 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1240 0.4590 2.9660 C.3 1 UNK 0.1305 2 C1 1.7710 1.4620 2.0360 C.2 1 UNK 0.3283 3 O 2.9920 1.0350 1.6840 O.3 1 UNK -0.4633 4 C2 3.0900 -0.4060 1.8860 C.3 1 UNK 0.0947 5 C3 2.1460 -0.6950 3.0750 C.3 1 UNK 0.0109 6 O1 1.2630 2.4940 1.6660 O.2 1 UNK -0.2487 7 N -0.1350 -0.0280 2.3950 N.am 1 UNK -0.2595 8 C4 -1.3070 0.2920 2.9780 C.2 1 UNK 0.2075 9 O2 -2.3390 -0.1980 2.5720 O.2 1 UNK -0.2789 10 C5 -0.0440 1.2690 -0.1360 C.3 1 UNK -0.0379 11 C6 -0.0780 -0.2330 -0.0110 C.ar 1 UNK -0.0287 12 C7 -0.1190 -0.8240 1.2450 C.ar 1 UNK 0.0441 13 C8 -0.1560 -2.2080 1.3560 C.ar 1 UNK -0.0105 14 C9 -0.1410 -2.9920 0.2180 C.ar 1 UNK 0.0457 15 C10 -0.0940 -2.3980 -1.0320 C.ar 1 UNK -0.0428 16 C11 -0.0630 -1.0210 -1.1450 C.ar 1 UNK -0.0557 17 Cl -0.1800 -4.7220 0.3560 Cl 1 UNK -0.0832 18 C12 -0.2070 -2.8540 2.7170 C.3 1 UNK -0.0366 19 H 0.8892 0.8840 3.9195 H 1 UNK 0.0621 20 H1 4.0947 -0.6871 2.1237 H 1 UNK 0.0698 21 H2 2.8220 -0.9589 1.0100 H 1 UNK 0.0698 22 H3 2.6724 -0.6608 4.0059 H 1 UNK 0.0321 23 H4 1.7013 -1.6678 3.0447 H 1 UNK 0.0321 24 H5 -1.3261 0.9538 3.7696 H 1 UNK 0.1257 25 H6 -0.0147 1.5402 -1.1706 H 1 UNK 0.0278 26 H7 0.8266 1.6483 0.3569 H 1 UNK 0.0278 27 H8 -0.9198 1.6845 0.3170 H 1 UNK 0.0278 28 H9 -0.0821 -2.9848 -1.8809 H 1 UNK 0.0632 29 H10 -0.0286 -0.5811 -2.0779 H 1 UNK 0.0621 30 H11 -0.2304 -3.9180 2.6061 H 1 UNK 0.0279 31 H12 -1.0865 -2.5297 3.2330 H 1 UNK 0.0279 32 H13 0.6597 -2.5728 3.2780 H 1 UNK 0.0279 @BOND 1 16 15 ar 2 16 11 ar 3 15 14 ar 4 10 11 1 5 11 12 ar 6 14 17 1 7 14 13 ar 8 12 13 ar 9 12 7 1 10 13 18 1 11 6 2 2 12 3 4 1 13 3 2 1 14 4 5 1 15 2 1 1 16 7 1 1 17 7 8 am 18 9 8 2 19 1 5 1 20 1 19 1 21 4 20 1 22 4 21 1 23 5 22 1 24 5 23 1 25 8 24 1 26 10 25 1 27 10 26 1 28 10 27 1 29 15 28 1 30 16 29 1 31 18 30 1 32 18 31 1 33 18 32 1 @MOLECULE FDBF07648 25 25 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3350 1.2600 4.1330 C.3 1 UNK 0.0125 2 N -0.1350 -0.0280 2.3950 N.am 1 UNK -0.2852 3 C1 -1.3070 0.2920 2.9780 C.2 1 UNK 0.2141 4 O -2.3390 -0.1980 2.5720 O.2 1 UNK -0.2758 5 C2 -0.0440 1.2690 -0.1360 C.3 1 UNK -0.0379 6 C3 -0.0780 -0.2330 -0.0110 C.ar 1 UNK -0.0289 7 C4 -0.1190 -0.8240 1.2450 C.ar 1 UNK 0.0406 8 C5 -0.1560 -2.2080 1.3560 C.ar 1 UNK -0.0107 9 C6 -0.1410 -2.9920 0.2180 C.ar 1 UNK 0.0456 10 C7 -0.0940 -2.3980 -1.0320 C.ar 1 UNK -0.0428 11 C8 -0.0630 -1.0210 -1.1450 C.ar 1 UNK -0.0557 12 Cl -0.1800 -4.7220 0.3560 Cl 1 UNK -0.0832 13 C9 -0.2070 -2.8540 2.7170 C.3 1 UNK -0.0366 14 H -0.3390 1.5855 4.3497 H 1 UNK 0.0323 15 H1 -1.7474 0.7764 4.9938 H 1 UNK 0.0323 16 H2 -1.9384 2.1052 3.8754 H 1 UNK 0.0323 17 H3 0.7107 0.2988 2.7788 H 1 UNK 0.1548 18 H4 -0.0147 1.5402 -1.1706 H 1 UNK 0.0278 19 H5 0.8266 1.6483 0.3569 H 1 UNK 0.0278 20 H6 -0.9198 1.6845 0.3170 H 1 UNK 0.0278 21 H7 -0.0821 -2.9848 -1.8809 H 1 UNK 0.0632 22 H8 -0.0286 -0.5811 -2.0779 H 1 UNK 0.0621 23 H9 -0.2304 -3.9180 2.6061 H 1 UNK 0.0279 24 H10 -1.0865 -2.5297 3.2330 H 1 UNK 0.0279 25 H11 0.6597 -2.5728 3.2780 H 1 UNK 0.0279 @BOND 1 11 10 ar 2 11 6 ar 3 10 9 ar 4 5 6 1 5 6 7 ar 6 9 12 1 7 9 8 ar 8 7 8 ar 9 7 2 1 10 8 13 1 11 2 3 am 12 4 3 2 13 3 1 1 14 1 14 1 15 1 15 1 16 1 16 1 17 2 17 1 18 5 18 1 19 5 19 1 20 5 20 1 21 10 21 1 22 11 22 1 23 13 23 1 24 13 24 1 25 13 25 1 @MOLECULE FDBF07649 19 19 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3350 1.2600 4.1330 C.3 1 UNK 0.0122 2 C1 1.1240 0.4590 2.9660 C.3 1 UNK 0.1234 3 C2 1.7710 1.4620 2.0360 C.2 1 UNK 0.3278 4 O 2.9920 1.0350 1.6840 O.3 1 UNK -0.4633 5 C3 3.0900 -0.4060 1.8860 C.3 1 UNK 0.0947 6 C4 2.1460 -0.6950 3.0750 C.3 1 UNK 0.0103 7 O1 1.2630 2.4940 1.6660 O.2 1 UNK -0.2487 8 N -0.1350 -0.0280 2.3950 N.am 1 UNK -0.3025 9 C5 -1.3070 0.2920 2.9780 C.2 1 UNK 0.2106 10 O2 -2.3390 -0.1980 2.5720 O.2 1 UNK -0.2761 11 H -0.3390 1.5855 4.3497 H 1 UNK 0.0322 12 H1 -1.7474 0.7764 4.9938 H 1 UNK 0.0322 13 H2 -1.9384 2.1052 3.8754 H 1 UNK 0.0322 14 H3 0.8892 0.8840 3.9195 H 1 UNK 0.0615 15 H4 4.0947 -0.6871 2.1237 H 1 UNK 0.0698 16 H5 2.8220 -0.9589 1.0100 H 1 UNK 0.0698 17 H6 2.6724 -0.6608 4.0059 H 1 UNK 0.0321 18 H7 1.7013 -1.6678 3.0447 H 1 UNK 0.0321 19 H8 -0.1244 -0.5887 1.5858 H 1 UNK 0.1495 @BOND 1 7 3 2 2 4 5 1 3 4 3 1 4 5 6 1 5 3 2 1 6 8 2 1 7 8 9 am 8 10 9 2 9 2 6 1 10 9 1 1 11 1 11 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 8 19 1 @MOLECULE FDBF07650 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.3350 1.2600 4.1330 C.3 1 UNK 0.1236 2 N -0.1350 -0.0280 2.3950 N.am 1 UNK -0.2831 3 C1 -1.3070 0.2920 2.9780 C.2 1 UNK 0.2430 4 O -2.3390 -0.1980 2.5720 O.2 1 UNK -0.2729 5 C2 -0.0440 1.2690 -0.1360 C.3 1 UNK -0.0379 6 C3 -0.0780 -0.2330 -0.0110 C.ar 1 UNK -0.0289 7 C4 -0.1190 -0.8240 1.2450 C.ar 1 UNK 0.0407 8 C5 -0.1560 -2.2080 1.3560 C.ar 1 UNK -0.0107 9 C6 -0.1410 -2.9920 0.2180 C.ar 1 UNK 0.0456 10 C7 -0.0940 -2.3980 -1.0320 C.ar 1 UNK -0.0428 11 C8 -0.0630 -1.0210 -1.1450 C.ar 1 UNK -0.0557 12 Cl -0.1800 -4.7220 0.3560 Cl 1 UNK -0.0832 13 C9 -0.2070 -2.8540 2.7170 C.3 1 UNK -0.0366 14 O1 -2.6910 1.5540 4.4750 O.3 1 UNK -0.3738 15 C10 -2.8300 2.4670 5.5660 C.3 1 UNK 0.0371 16 H -0.8337 2.1631 3.8538 H 1 UNK 0.0656 17 H1 -0.8409 0.8240 4.9760 H 1 UNK 0.0656 18 H2 0.7107 0.2988 2.7788 H 1 UNK 0.1549 19 H3 -0.0147 1.5402 -1.1706 H 1 UNK 0.0278 20 H4 0.8266 1.6483 0.3569 H 1 UNK 0.0278 21 H5 -0.9198 1.6845 0.3170 H 1 UNK 0.0278 22 H6 -0.0821 -2.9848 -1.8809 H 1 UNK 0.0632 23 H7 -0.0286 -0.5811 -2.0779 H 1 UNK 0.0621 24 H8 -0.2304 -3.9180 2.6061 H 1 UNK 0.0279 25 H9 -1.0865 -2.5297 3.2330 H 1 UNK 0.0279 26 H10 0.6597 -2.5728 3.2780 H 1 UNK 0.0279 27 H11 -3.8687 2.6354 5.7600 H 1 UNK 0.0524 28 H12 -2.3587 3.3948 5.3169 H 1 UNK 0.0524 29 H13 -2.3667 2.0543 6.4377 H 1 UNK 0.0524 @BOND 1 11 10 ar 2 11 6 ar 3 10 9 ar 4 5 6 1 5 6 7 ar 6 9 12 1 7 9 8 ar 8 7 8 ar 9 7 2 1 10 8 13 1 11 2 3 am 12 4 3 2 13 3 1 1 14 1 14 1 15 14 15 1 16 1 16 1 17 1 17 1 18 2 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 13 25 1 26 13 26 1 27 15 27 1 28 15 28 1 29 15 29 1 @MOLECULE FDBF07651 17 17 0 0 0 SMALL GASTEIGER @ATOM 1 C -1.2860 -0.7670 0.0160 C.3 1 UNK 0.2056 2 O -2.4400 0.1260 0.0530 O.3 1 UNK -0.4301 3 C1 -3.1060 -0.1450 1.1880 C.2 1 UNK 0.4080 4 N -2.5230 -1.1140 1.9030 N.am 1 UNK -0.2179 5 C2 -1.4110 -1.5710 1.2950 C.2 1 UNK 0.2695 6 O1 -0.6660 -2.4430 1.6880 O.2 1 UNK -0.2705 7 O2 -4.1230 0.4260 1.5270 O.2 1 UNK -0.2260 8 C3 -1.3550 -1.6840 -1.2080 C.3 1 UNK -0.0122 9 C4 -0.0430 1.3330 0.0090 C.2 1 UNK -0.0984 10 C5 -0.0040 0.0240 0.0110 C.2 1 UNK -0.0392 11 H -2.8632 -1.4501 2.7635 H 1 UNK 0.1610 12 H1 -1.2650 -1.0976 -2.0985 H 1 UNK 0.0276 13 H2 -2.2920 -2.2006 -1.2143 H 1 UNK 0.0276 14 H3 -0.5562 -2.3947 -1.1667 H 1 UNK 0.0276 15 H4 0.8350 1.8754 0.0056 H 1 UNK 0.0533 16 H5 -0.9517 1.8222 0.0108 H 1 UNK 0.0533 17 H6 0.9046 -0.4654 0.0092 H 1 UNK 0.0610 @BOND 1 8 1 1 2 9 10 2 3 10 1 1 4 1 2 1 5 1 5 1 6 2 3 1 7 3 7 2 8 3 4 am 9 5 6 2 10 5 4 am 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 10 17 1 @MOLECULE FDBF07652 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3390 -0.4990 0.0120 O.3 1 UNK -0.3804 2 C -1.4320 -1.9250 0.0050 C.3 1 UNK 0.1303 3 C1 -2.8260 -2.3260 0.2580 C.1 1 UNK 0.0904 4 N -3.9010 -2.6360 0.4520 N.1 1 UNK -0.1942 5 H -0.4209 -0.2340 -0.1546 H 1 UNK 0.2108 6 H1 -0.8005 -2.3276 0.7692 H 1 UNK 0.0716 7 H2 -1.1202 -2.2986 -0.9480 H 1 UNK 0.0716 @BOND 1 2 1 1 2 2 3 1 3 3 4 3 4 1 5 1 5 2 6 1 6 2 7 1 @MOLECULE FDBF07653 10 9 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.0050 -2.4360 -1.2990 N.am 1 UNK -0.3050 2 C 0.2380 -2.9330 -1.4540 C.2 1 UNK 0.2007 3 O 1.0050 -2.9580 -0.5110 O.2 1 UNK -0.2795 4 C1 -1.4320 -1.9250 0.0050 C.3 1 UNK 0.0987 5 C2 -2.8260 -2.3260 0.2580 C.1 1 UNK 0.0814 6 N1 -3.9010 -2.6360 0.4520 N.1 1 UNK -0.1949 7 H -1.6260 -2.4165 -2.0627 H 1 UNK 0.1494 8 H1 0.5389 -3.2925 -2.3734 H 1 UNK 0.1251 9 H2 -1.3617 -0.8573 0.0099 H 1 UNK 0.0620 10 H3 -0.8011 -2.3280 0.7695 H 1 UNK 0.0620 @BOND 1 2 1 am 2 2 3 2 3 1 4 1 4 4 5 1 5 5 6 3 6 1 7 1 7 2 8 1 8 4 9 1 9 4 10 1 @MOLECULE FDBF07654 16 16 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.0050 -2.4360 -1.2990 N.am 1 UNK -0.3253 2 C 0.2380 -2.9330 -1.4540 C.2 1 UNK 0.2415 3 O 1.0050 -2.9580 -0.5110 O.2 1 UNK -0.2704 4 C1 0.6690 -3.4490 -2.7710 C.ar 1 UNK 0.0366 5 C2 1.9560 -3.9650 -2.9340 C.ar 1 UNK -0.0483 6 C3 2.3500 -4.4490 -4.1630 C.ar 1 UNK -0.0427 7 C4 1.4760 -4.4150 -5.2370 C.ar 1 UNK 0.0410 8 C5 0.2000 -3.8990 -5.0830 C.ar 1 UNK -0.0427 9 C6 -0.2080 -3.4170 -3.8570 C.ar 1 UNK -0.0483 10 Cl 1.9820 -5.0210 -6.7840 Cl 1 UNK -0.0835 11 H -1.6259 -2.4159 -2.0628 H 1 UNK 0.1453 12 H1 -1.2922 -2.0930 -0.4220 H 1 UNK 0.1453 13 H2 2.6106 -3.9840 -2.1364 H 1 UNK 0.0625 14 H3 3.2984 -4.8376 -4.2832 H 1 UNK 0.0632 15 H4 -0.4465 -3.8752 -5.8870 H 1 UNK 0.0632 16 H5 -1.1593 -3.0336 -3.7425 H 1 UNK 0.0625 @BOND 1 10 7 1 2 7 8 ar 3 7 6 ar 4 8 9 ar 5 6 5 ar 6 9 4 ar 7 5 4 ar 8 4 2 1 9 2 1 am 10 2 3 2 11 1 11 1 12 1 12 1 13 5 13 1 14 6 14 1 15 8 15 1 16 9 16 1 @MOLECULE FDBF07655 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.3390 -0.4990 0.0120 O.3 1 UNK -0.3655 2 C -0.0190 1.5260 0.0100 C.3 1 UNK -0.0415 3 C1 0.0020 -0.0040 0.0020 C.3 1 UNK 0.0462 4 C2 -1.4320 -1.9250 0.0050 C.3 1 UNK 0.1337 5 C3 -2.8260 -2.3260 0.2580 C.1 1 UNK 0.0907 6 N -3.9010 -2.6360 0.4520 N.1 1 UNK -0.1941 7 H 0.9848 1.8965 0.0025 H 1 UNK 0.0252 8 H1 -0.5201 1.8712 0.8901 H 1 UNK 0.0252 9 H2 -0.5364 1.8801 -0.8571 H 1 UNK 0.0252 10 H3 0.5194 -0.3581 0.8691 H 1 UNK 0.0557 11 H4 0.5031 -0.3492 -0.8781 H 1 UNK 0.0557 12 H5 -0.8005 -2.3276 0.7692 H 1 UNK 0.0718 13 H6 -1.1202 -2.2986 -0.9480 H 1 UNK 0.0718 @BOND 1 3 2 1 2 3 1 1 3 4 1 1 4 4 5 1 5 5 6 3 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 @MOLECULE FDBF07656 20 20 0 0 0 SMALL GASTEIGER @ATOM 1 N -1.0050 -2.4360 -1.2990 N.am 1 UNK -0.2985 2 C 0.2380 -2.9330 -1.4540 C.2 1 UNK 0.2448 3 O 1.0050 -2.9580 -0.5110 O.2 1 UNK -0.2702 4 C1 -1.4320 -1.9250 0.0050 C.3 1 UNK 0.0993 5 C2 -2.8260 -2.3260 0.2580 C.1 1 UNK 0.0815 6 N1 -3.9010 -2.6360 0.4520 N.1 1 UNK -0.1949 7 C3 0.6690 -3.4490 -2.7710 C.ar 1 UNK 0.0368 8 C4 1.9560 -3.9650 -2.9340 C.ar 1 UNK -0.0483 9 C5 2.3500 -4.4490 -4.1630 C.ar 1 UNK -0.0427 10 C6 1.4760 -4.4150 -5.2370 C.ar 1 UNK 0.0410 11 C7 0.2000 -3.8990 -5.0830 C.ar 1 UNK -0.0427 12 C8 -0.2080 -3.4170 -3.8570 C.ar 1 UNK -0.0483 13 Cl 1.9820 -5.0210 -6.7840 Cl 1 UNK -0.0835 14 H -1.6260 -2.4165 -2.0627 H 1 UNK 0.1500 15 H1 -1.3617 -0.8573 0.0099 H 1 UNK 0.0620 16 H2 -0.8011 -2.3280 0.7695 H 1 UNK 0.0620 17 H3 2.6106 -3.9840 -2.1364 H 1 UNK 0.0625 18 H4 3.2984 -4.8376 -4.2832 H 1 UNK 0.0632 19 H5 -0.4465 -3.8752 -5.8870 H 1 UNK 0.0632 20 H6 -1.1593 -3.0336 -3.7425 H 1 UNK 0.0625 @BOND 1 13 10 1 2 10 11 ar 3 10 9 ar 4 11 12 ar 5 9 8 ar 6 12 7 ar 7 8 7 ar 8 7 2 1 9 2 1 am 10 2 3 2 11 1 4 1 12 4 5 1 13 5 6 3 14 1 14 1 15 4 15 1 16 4 16 1 17 8 17 1 18 9 18 1 19 11 19 1 20 12 20 1 @MOLECULE FDBF07657 20 21 0 0 0 SMALL GASTEIGER @ATOM 1 C -0.0160 1.3570 0.0090 C.ar 1 UNK -0.0612 2 C1 0.0020 -0.0040 0.0020 C.ar 1 UNK -0.0540 3 C2 1.2310 -0.6840 -0.0130 C.ar 1 UNK -0.0178 4 C3 2.4370 0.0630 -0.0210 C.ar 1 UNK -0.0173 5 C4 2.3780 1.4680 -0.0130 C.ar 1 UNK -0.0540 6 C5 1.1680 2.0910 0.0020 C.ar 1 UNK -0.0612 7 C6 3.6670 -0.6110 -0.0360 C.ar 1 UNK -0.0452 8 C7 3.6850 -1.9960 -0.0430 C.ar 1 UNK -0.0021 9 C8 2.4820 -2.7260 -0.0360 C.ar 1 UNK -0.0523 10 C9 1.2830 -2.0900 -0.0220 C.ar 1 UNK -0.0534 11 C10 4.9760 -2.7130 -0.0580 C.2 1 UNK 0.0717 12 O 6.0170 -2.0870 -0.0650 O.co2 1 UNK -0.5446 13 O1 4.9990 -4.0600 -0.0650 O.co2 1 UNK -0.5446 14 H -0.9210 1.8529 0.0197 H 1 UNK 0.0618 15 H1 -0.8835 -0.5340 0.0077 H 1 UNK 0.0624 16 H2 3.2476 2.0237 -0.0185 H 1 UNK 0.0624 17 H3 1.1270 3.1222 0.0083 H 1 UNK 0.0618 18 H4 4.5515 -0.0793 -0.0418 H 1 UNK 0.0630 19 H5 2.5117 -3.7576 -0.0416 H 1 UNK 0.0624 20 H6 0.4087 -2.6382 -0.0180 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 11 1 12 9 10 ar 13 11 12 ar 14 11 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 FDBF07658 18 17 0 0 0 SMALL GASTEIGER @ATOM 1 C 2.9248 -2.1205 -3.3241 C.3 1 UNK -0.0636 2 C1 2.4969 -1.0432 -2.3345 C.3 1 UNK -0.0376 3 C2 3.0752 -1.2604 -0.9279 C.3 1 UNK 0.0198 4 C3 2.5300 -0.2123 0.0437 C.3 1 UNK -0.0466 5 N 4.5308 -1.2159 -0.9548 N.am 1 UNK -0.3153 6 C4 5.3015 -1.9243 -0.0701 C.2 1 UNK 0.2002 7 O 4.8877 -2.6709 0.8062 O.2 1 UNK -0.2795 8 H 2.4608 -1.9402 -4.2991 H 1 UNK 0.0230 9 H1 2.6185 -3.1137 -2.9813 H 1 UNK 0.0230 10 H2 4.0098 -2.1249 -3.4687 H 1 UNK 0.0230 11 H3 1.4015 -1.0371 -2.2812 H 1 UNK 0.0280 12 H4 2.8053 -0.0649 -2.7235 H 1 UNK 0.0280 13 H5 2.7714 -2.2495 -0.5635 H 1 UNK 0.0495 14 H6 2.7780 0.8034 -0.2845 H 1 UNK 0.0247 15 H7 2.9501 -0.3458 1.0464 H 1 UNK 0.0247 16 H8 1.4401 -0.2867 0.1238 H 1 UNK 0.0247 17 H9 4.9908 -0.5498 -1.5622 H 1 UNK 0.1487 18 H10 6.3775 -1.7516 -0.2366 H 1 UNK 0.1251 @BOND 1 1 2 1 2 3 5 1 3 5 6 am 4 6 7 2 5 3 4 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 4 14 1 14 4 15 1 15 4 16 1 16 5 17 1 17 6 18 1 @MOLECULE FDBF07659 14 13 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.1792 -0.0400 0.0373 C.3 1 UNK 0.0754 2 C1 0.6118 -1.3897 0.4499 C.3 1 UNK -0.0400 3 N 0.9224 0.9692 1.0509 N.am 1 UNK -0.3088 4 C2 -0.2383 1.6893 1.0795 C.2 1 UNK 0.2005 5 O -1.1708 1.5547 0.2973 O.2 1 UNK -0.2795 6 C3 2.6803 -0.1587 -0.1871 C.2 1 UNK 0.1401 7 O1 3.5245 0.4569 0.4617 O.2 1 UNK -0.2991 8 H 0.7278 0.2828 -0.9075 H 1 UNK 0.0571 9 H1 1.0774 -1.7483 1.3753 H 1 UNK 0.0252 10 H2 0.7905 -2.1430 -0.3244 H 1 UNK 0.0252 11 H3 -0.4675 -1.3268 0.6238 H 1 UNK 0.0252 12 H4 1.6591 1.1697 1.7210 H 1 UNK 0.1491 13 H5 -0.2525 2.4241 1.9003 H 1 UNK 0.1251 14 H6 2.9827 -0.8454 -0.9969 H 1 UNK 0.1046 @BOND 1 1 2 1 2 1 3 1 3 3 4 am 4 4 5 2 5 1 6 1 6 6 7 2 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 @MOLECULE FDBF07660 7 6 0 0 0 SMALL GASTEIGER @ATOM 1 C -2.1390 -0.0480 1.2530 C.2 1 UNK 0.1348 2 O -1.5000 0.2430 2.2360 O.2 1 UNK -0.2998 3 C1 -3.6410 0.0760 1.2660 C.3 1 UNK 0.0778 4 Cl -4.1800 0.6780 2.8770 Cl 1 UNK -0.1177 5 H -1.6563 -0.3816 0.4041 H 1 UNK 0.1039 6 H1 -4.0796 -0.8817 1.0781 H 1 UNK 0.0505 7 H2 -3.9487 0.7643 0.5068 H 1 UNK 0.0505 @BOND 1 1 3 1 2 1 2 2 3 3 4 1 4 1 5 1 5 3 6 1 6 3 7 1 @MOLECULE FDBF07661 20 19 0 0 0 SMALL GASTEIGER @ATOM 1 C 3.0951 -1.8114 -2.3409 C.3 1 UNK -0.0630 2 C1 2.5703 -0.3809 -2.4193 C.3 1 UNK -0.0281 3 C2 2.9501 0.5512 -1.2452 C.3 1 UNK 0.0863 4 C3 2.5325 -0.0043 0.1201 C.3 1 UNK -0.0371 5 N 2.3862 1.8978 -1.4590 N.am 1 UNK -0.3061 6 C4 1.0505 2.1862 -1.5026 C.2 1 UNK 0.2007 7 O 0.1353 1.3789 -1.3925 O.2 1 UNK -0.2795 8 C5 4.4723 0.7633 -1.2118 C.2 1 UNK 0.1432 9 O1 5.0058 1.8281 -0.8978 O.2 1 UNK -0.2988 10 H 2.7204 -2.3880 -3.1933 H 1 UNK 0.0231 11 H1 2.7619 -2.3191 -1.4318 H 1 UNK 0.0231 12 H2 4.1868 -1.8487 -2.3820 H 1 UNK 0.0231 13 H3 1.4787 -0.4431 -2.5009 H 1 UNK 0.0287 14 H4 2.9187 0.0611 -3.3621 H 1 UNK 0.0287 15 H5 2.7789 0.7013 0.9228 H 1 UNK 0.0254 16 H6 3.0465 -0.9421 0.3542 H 1 UNK 0.0254 17 H7 1.4549 -0.1907 0.1677 H 1 UNK 0.0254 18 H8 3.0428 2.6758 -1.4481 H 1 UNK 0.1494 19 H9 0.8657 3.2619 -1.6525 H 1 UNK 0.1251 20 H10 5.0961 -0.1203 -1.4215 H 1 UNK 0.1049 @BOND 1 1 2 1 2 3 5 1 3 5 6 am 4 6 7 2 5 3 8 1 6 8 9 2 7 3 4 1 8 3 2 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 4 15 1 15 4 16 1 16 4 17 1 17 5 18 1 18 6 19 1 19 8 20 1 @MOLECULE FDBF07662 17 16 0 0 0 SMALL GASTEIGER @ATOM 1 C 0.9052 -0.7476 0.3051 C.3 1 UNK 0.0796 2 H 0.9979 0.2864 0.6450 H 1 UNK 0.0575 3 C1 0.2451 -0.7781 -1.0666 C.3 1 UNK -0.0397 4 N 0.0888 -1.4694 1.2736 N.am 1 UNK -0.3085 5 C2 -0.8825 -0.8447 2.0086 C.2 1 UNK 0.2005 6 O -1.1631 0.3401 1.9424 O.2 1 UNK -0.2795 7 C3 2.2866 -1.4158 0.2714 C.2 1 UNK 0.1675 8 O1 2.4087 -2.6286 0.4880 O.2 1 UNK -0.2942 9 C4 3.4767 -0.5871 -0.1536 C.3 1 UNK 0.0827 10 Cl 3.6824 0.8157 0.9054 Cl 1 UNK -0.1173 11 H1 -0.7828 -0.4014 -1.0126 H 1 UNK 0.0252 12 H2 0.2006 -1.7971 -1.4678 H 1 UNK 0.0252 13 H3 0.7956 -0.1608 -1.7831 H 1 UNK 0.0252 14 H4 0.2405 -2.4680 1.3754 H 1 UNK 0.1491 15 H5 -1.4019 -1.5445 2.6856 H 1 UNK 0.1251 16 H6 3.3587 -0.2556 -1.1878 H 1 UNK 0.0508 17 H7 4.3853 -1.1909 -0.0727 H 1 UNK 0.0508 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 am 5 5 6 2 6 1 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 3 11 1 11 3 12 1 12 3 13 1 13 4 14 1 14 5 15 1 15 9 16 1 16 9 17 1