550597 -OEChem-09042103083D 60 62 0 1 0 0 0 0 0999 V2000 0.0539 2.1756 0.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 -3.1129 0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8215 1.6491 -0.6015 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1872 -1.0410 -0.9144 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0343 -3.4184 -1.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 -0.0220 1.2380 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8581 -1.2925 0.3659 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2904 0.6137 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -2.3184 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 0.9677 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 -0.3734 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 -0.2987 2.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 -1.9007 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4693 0.4197 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2372 -1.6976 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6548 -0.9565 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7837 0.2101 1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5344 1.2976 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9056 -1.4521 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4261 2.7827 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7775 0.7995 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2339 1.1279 0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9636 -0.5723 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 3.3152 1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 3.5368 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 -2.8720 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4172 0.3549 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 0.5810 -2.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0601 -0.2331 -3.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 1.7301 -2.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1057 -1.0129 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 1.3870 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 1.1272 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 -3.0660 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 -2.8668 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 -0.9406 3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4952 0.6383 3.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 -0.7790 2.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0758 -2.3797 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7475 0.7808 2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 -0.5800 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 3.1962 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5592 1.9813 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2099 1.5515 0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 2.7584 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 4.3671 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4321 3.2828 1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6855 3.4851 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4315 4.6017 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 3.1563 -1.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 -3.4304 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1166 -0.4780 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5970 1.1222 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1956 -2.0089 -0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4907 0.3876 -4.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1147 -0.6538 -3.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7476 -1.0652 -3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 2.5187 -1.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0613 2.2219 -3.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 1.3602 -2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 2 0 0 0 0 3 21 1 0 0 0 0 3 53 1 0 0 0 0 4 23 1 0 0 0 0 4 54 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 15 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 22 27 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 550597 > 0.8 > 5 14 68 49 83 24 71 59 65 30 54 15 40 18 37 84 3 79 75 44 50 12 31 23 1 69 82 11 66 70 38 73 29 26 20 39 33 47 21 57 13 78 61 7 45 32 22 76 8 27 77 16 67 35 43 9 81 46 48 10 6 60 74 19 58 72 42 51 55 28 41 25 53 52 36 2 56 64 34 80 63 4 62 17 > 32 1 -0.57 10 0.42 11 -0.28 13 0.42 14 0.09 15 -0.29 16 0.09 17 0.14 18 -0.14 19 0.09 2 -0.57 20 0.14 21 0.08 22 0.14 23 0.08 26 0.42 27 -0.29 28 -0.28 29 0.14 3 -0.53 30 0.14 39 0.15 4 -0.53 5 -0.57 51 0.06 52 0.15 53 0.45 54 0.45 6 0.06 7 0.06 8 0.14 9 0.14 > 5.4 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 3 20 24 25 hydrophobe 3 28 29 30 hydrophobe 6 14 16 18 19 21 23 rings 6 6 7 10 13 14 16 rings 6 6 7 8 9 11 15 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 168 > 000866C500000005 > 101.009 > 50.789 > 10369192 42 16551963039017376704 10411042 1 17979056512727385571 10615611 76 17749120962826155964 10670039 82 18335146375780682260 12035759 4 18188215406670866964 12236239 1 17967521368450858802 12390115 104 18059300834185381649 12623949 98 16696670876281449990 12788726 201 18410855469103199163 13140716 1 18268135639046284523 13617811 41 18335698377725303069 14251757 17 17489593337975661444 14790565 3 18126283039352110577 14840074 17 17531825583371707852 14910302 57 17989210364879955598 14955137 171 18049736406042176731 15021287 119 17386839514147449938 15131766 46 16805616918159101556 16087824 20 18340752795036249279 16988056 13 15597497292507264709 20739085 24 16613647316071544481 21033650 10 18339940259378336066 21641784 216 18333731329632176125 22122407 14 16153703193832646060 22393880 68 18272087180556634528 22907989 373 18117253901631028165 23366157 5 17900256399264277939 23557571 272 18060698394831111032 23559900 14 17769925788903738386 27425 322 17387134170152308657 340366 18 17975975363239019274 34797466 226 17988360485309858088 350125 39 18340477903321678809 46194498 28 17703226347214315272 474 4 17313104155401463274 57724786 102 15719404945021227582 6034566 193 16155425149954610814 6608658 132 18040443182966066580 7237137 82 18409722984932597685 > 588.04 11.22 3.63 2.17 7.75 0.2 -0.91 3.02 -5.6 -4.79 -0.55 3.35 0.2 -2.05 > 1265.902 > 322 > 2 5 10 $$$$