76317188 -OEChem-05042405383D 60 63 0 1 0 0 0 0 0999 V2000 -1.9435 -2.7069 -1.2938 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 -1.9638 0.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9261 2.8717 -0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6872 0.4587 -0.7607 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7376 0.3424 -2.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7695 1.1854 -0.0731 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 0.1966 0.8901 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8702 0.7116 0.1408 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8549 -0.4364 -0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0957 -0.9233 -0.0086 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1132 -1.5806 -1.0288 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8313 -0.8259 0.8281 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5510 -1.3820 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 -2.0770 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 1.8924 0.8607 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7280 0.4108 0.9549 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4644 1.3716 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9155 1.5366 1.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8665 0.2075 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 -0.1284 0.5260 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1130 -0.2766 2.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 0.9470 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0349 0.7038 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1388 -2.2685 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6169 -2.2378 1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1294 1.2400 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 1.0841 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 1.6472 -2.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 1.1396 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 -0.4482 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -1.2224 -2.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3245 -1.0537 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5733 -2.8690 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2018 -2.5691 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 2.4119 1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6402 0.1976 1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 2.1236 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 1.8837 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5487 2.4283 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6672 1.2259 2.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4192 -0.4607 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 -1.2762 2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 0.4042 2.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 -0.3002 2.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 1.8407 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8658 0.6032 2.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -2.4124 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 -1.8200 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 -3.2663 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 -3.0706 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 -1.6710 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6163 -2.6747 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 -3.3463 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 -2.0970 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 3.6453 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9548 1.5594 -0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2291 1.3743 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9138 0.8400 -3.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9491 2.1468 -2.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1893 2.3808 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 53 1 0 0 0 0 2 12 1 0 0 0 0 2 54 1 0 0 0 0 3 15 1 0 0 0 0 3 55 1 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 19 2 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 20 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 36 1 0 0 0 0 17 22 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 2 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > 76317188 > 0.8 > 2 1 > 22 1 -0.68 11 0.28 12 0.28 15 0.28 16 0.14 19 0.49 2 -0.68 20 0.28 23 -0.12 26 -0.3 27 0.66 28 0.06 3 -0.68 4 -0.43 5 -0.57 53 0.4 54 0.4 55 0.4 56 0.15 57 0.15 6 -0.57 9 0.06 > 3.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 3 13 24 25 hydrophobe 6 7 10 13 17 20 22 rings 6 7 8 9 10 11 14 rings 8 8 9 12 15 16 18 19 23 rings > 28 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 048C820400000002 > 115.1698 > 60.949 > 10366900 7 18131628980712694121 10498660 4 18412823620597206748 10759866 29 18335139765488552754 10863032 1 18410851058230068275 10906281 52 18270411473634276745 11578080 2 17241035492679049349 11961588 58 17895459376772582215 12011746 2 18131631188621406417 12553582 1 17988918989734517624 12788726 201 17775006726170992840 13140716 1 17911785075139104810 13224815 77 18335138678666407738 13583140 156 17386570137376401514 14289901 80 17603863386215795771 14787075 74 17896326985287584827 14790565 3 18129394704186793809 14910302 57 14620500221176849269 15183329 4 18338245882359555278 16752209 62 17703786960066815107 16945 1 18059563698403939186 17492 54 18342174462141544189 1813 80 17828478069228761650 18186145 218 18114185168603457690 19862831 5 17704357684222317296 21033650 10 16988572260049344778 22393880 68 18058722628238546862 22907989 373 18410568457961532477 23227448 37 17459198523977779828 23419403 2 16812377982651165475 23559900 14 18336821975387698370 296302 2 17385722495626352561 34934 24 18261106361803061777 350125 39 18269838773672570191 4340502 62 17022627459460908409 474 4 17894635868206717220 6034566 193 17388845220793432828 633830 44 18042412322075088104 70251023 43 15767503205305240903 > 541.01 9.68 2.54 1.9 5.42 0.68 0.2 -4.17 3.51 0.44 0.26 0.26 -0.27 -1.1 > 1161.763 > 294.3 > 2 5 10 $$$$