54679302 -OEChem-05052417103D 40 43 0 0 0 0 0 0 0999 V2000 7.9984 -0.6628 0.5448 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 2.2036 0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1503 1.2350 -0.7482 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -2.3557 -0.7494 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 -1.7314 -0.3787 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 -0.0651 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 0.5612 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 -0.7589 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 0.8873 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 0.2744 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7375 -1.4792 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 1.4876 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3842 -1.1410 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 0.6548 -1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9687 0.2162 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9636 1.1086 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3455 -0.2025 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8322 0.9194 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9936 0.9774 -1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3197 0.5388 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0725 0.3983 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9461 -0.9854 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1280 0.9390 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8752 -1.8283 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0570 0.0961 1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9306 -1.2875 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 -2.6797 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3746 2.5197 0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6735 -2.1705 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 0.7044 -2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 -0.0743 1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7002 1.8526 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3873 1.2729 -2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 0.5072 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 2.7920 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1466 -1.4329 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2310 2.0159 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7799 -2.9055 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8789 0.5171 1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6546 -1.9436 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 35 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 27 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 16 2 0 0 0 0 12 28 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 15 20 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 25 2 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 54679302 > 0.6 > 1 9 5 10 8 6 2 7 3 4 > 40 1 -0.18 10 0.03 11 0.62 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.37 28 0.15 29 0.15 3 -0.17 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.55 6 -0.01 7 0.03 8 0.12 9 0.05 > 3 > 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 6 10 14 15 18 19 20 rings 6 21 22 23 24 25 26 rings 6 5 6 7 8 9 11 rings 6 7 8 12 13 16 17 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 0342570600000001 > 91.2037 > 40.622 > 10 15 18335415812101296680 106641 1 18333448768524202072 10670039 82 11600012029373827243 10835480 77 18268707221831404813 11456790 92 17846205637094746194 11578080 2 17128998754819402434 11646440 116 17846495942017990024 11963148 33 17748819730800021858 12166972 35 18113902675735776956 12236239 1 17275098431859258132 12516196 113 18187366536433960429 12596602 18 17632300086090116171 12616971 3 17632569478801798116 12730499 353 18413108338707047998 13685833 64 18260830397280084192 13782708 43 17822284639886599194 13862211 1 16515401880880680145 14251764 18 18260830419145109344 14341114 176 18343587330546738373 14849402 71 18200875213681986216 14856354 85 16702299092447934573 15183329 4 8935009161304952047 15475509 35 17313929841747966834 15716309 27 18335139808590933529 17093844 174 13758350090306081925 17349148 13 15791735191983245797 18608769 82 18410572915868352250 20105231 36 17846228747686557374 21130935 74 18409166580361967578 21150785 3 13406796631343782450 21267235 1 18342740685756609940 21521721 280 18059571429967174672 21623969 137 18342178864409253983 21781051 124 18335996320008014190 22224240 67 18412541024375731418 23559900 14 18409441527526347705 3009799 131 9079114466866755686 3178227 256 18343300367013143866 335352 9 18343299268023638638 3383291 50 17604160337031125243 350125 39 18339923826511688676 4073 2 18260554458674636571 4093350 32 16702307815431970030 4325135 7 18409446994760947143 4340502 62 18343867718569714630 465052 167 18333729096713054466 5104073 3 18267582416449860249 59682541 35 18340769346574390771 5969126 39 16153702116275493527 7226269 152 13901910012151577627 9953998 17 18410575085491286785 > 514.35 20.47 1.79 1.12 1.92 0.41 -0.23 4.28 7.84 -0.05 -0.12 0.88 -0.16 1.02 > 1139.58 > 275.8 > 2 5 10 $$$$