71485 -OEChem-03282410103D 42 43 0 1 0 0 0 0 0999 V2000 4.9400 -0.9745 -0.4092 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 0.2440 3.1779 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 -3.5006 -0.9498 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 -0.7998 0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 1.2189 -0.3661 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 -0.5661 -0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0057 2.4093 -0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 -0.0611 -1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3249 1.0791 -2.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 1.7102 0.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 -1.4567 2.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4561 0.6324 0.5783 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8863 1.0458 0.2470 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2052 0.1146 -0.9032 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5459 -1.1764 -0.4312 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7938 0.8560 -0.0911 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7296 1.5000 -1.1199 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1824 1.0802 -0.8813 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2692 -0.4479 -0.7561 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2509 -1.0403 0.2351 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0396 1.0157 1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 -2.0238 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -0.8593 1.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 0.8562 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7916 0.4868 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 -1.7714 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0956 1.2859 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6158 2.5895 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 1.4092 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0338 -0.8636 -1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 -2.1224 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0559 2.0990 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 0.6478 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 -1.4893 -2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 -2.3175 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 0.1907 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 -1.3464 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 2.9375 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 -0.3752 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 1.5118 -3.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 2.6713 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 -1.3311 3.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 20 1 0 0 0 0 7 13 1 0 0 0 0 7 38 1 0 0 0 0 8 14 1 0 0 0 0 8 39 1 0 0 0 0 9 17 1 0 0 0 0 9 40 1 0 0 0 0 10 18 1 0 0 0 0 10 41 1 0 0 0 0 11 23 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 71485 > 0.8 > 1 3 4 2 > 28 1 -0.29 10 -0.68 11 -0.68 12 0.56 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.29 2 -0.29 20 0.28 21 0.29 22 0.29 23 0.28 3 -0.29 38 0.4 39 0.4 4 -0.56 40 0.4 41 0.4 42 0.4 5 -0.56 6 -0.56 7 -0.68 8 -0.68 9 -0.68 > 7.2 > 15 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 4 12 13 14 15 rings 6 6 16 17 18 19 20 rings > 23 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 0001173D00000001 > 74.3145 > 76.255 > 11370993 70 18202280277935703638 11578080 2 17830689362335388060 11640471 11 18333732441790964724 12592029 89 18266751173370451819 12596599 1 18341059574984633158 12633257 1 14979681051866564174 12670545 47 15266776740591904230 12788726 201 16988578917486075953 13083527 12 15762124445946158447 133893 2 17480320976077647987 13631057 29 17769940396107773316 14115302 16 18343579672435290567 14787075 74 17124228076407990312 16752209 62 18201429256157175295 16945 1 18201426009124846229 18186145 218 17385445384257416641 19862831 5 18334297573883184542 200 152 18131630075713122108 20600515 1 17702639130246980601 20645476 183 18260259759609834543 21486144 27 16153710916267745721 23402539 116 17203607043333653045 23419403 2 15747001942978890912 23557571 272 16845569811947587833 23559900 14 17988916812581841056 23598291 2 17970620796918544683 238 59 15793108550135523207 25 1 16588017987669516177 2748010 2 16879652580923419212 34934 24 18335976566614312100 474 4 17531529892290545884 5845 1 15178979195595517735 633830 44 17676779729606559156 81228 2 16916523501007110041 90525 40 18338798918673914655 9981440 41 17472136658250414608 > 431.98 7.16 2.5 2.21 3.36 1.99 -1.11 0.46 1.41 -1.94 -0.42 0.23 -0.85 -0.8 > 862.062 > 257.2 > 2 5 10 $$$$