5280794 -OEChem-12171809313D 78 81 0 1 0 0 0 0 0999 V2000 8.4148 -0.1504 0.4018 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 0.5414 -0.2403 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4461 -0.7299 0.2476 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8956 -0.8270 -0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6888 0.4243 0.2388 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6769 0.2787 0.3661 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4640 1.7488 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1851 0.3905 -0.2718 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5234 -1.8550 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 1.7562 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9149 -1.2262 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -2.1074 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3513 0.6718 -1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7932 -1.0072 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 1.1566 -0.1383 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0083 1.4181 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 -2.0978 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 0.7575 -1.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 -1.1270 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 1.3121 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0161 -0.1004 0.6646 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5262 2.6326 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1168 0.7503 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1831 0.3108 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4932 -0.0911 0.4649 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8477 -1.5890 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5883 0.8917 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8231 -2.5747 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0747 -1.8885 -1.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3551 2.3304 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 -0.6981 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9085 -0.8733 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7252 0.3534 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 0.4005 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4026 1.7337 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 2.7016 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3854 -2.7295 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 -2.1845 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 1.9984 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 2.5794 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 -1.4011 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 -1.6918 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 -2.9679 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -2.2711 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6337 0.6359 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 -0.1247 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8005 1.6246 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 1.0446 -1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7913 1.2822 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7041 2.4419 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5424 -3.0580 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2904 0.6416 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 0.1266 -2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 1.8014 -1.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6449 -2.1298 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5917 -1.0072 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8052 1.6164 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0273 2.0212 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8704 -0.3369 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 3.0656 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 3.2227 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 2.7903 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1756 0.8230 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 0.2519 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5522 0.0499 -0.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4010 0.0324 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7971 -1.7812 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6816 0.8800 -1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5544 0.5631 0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6413 -2.3719 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 -2.5152 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1878 -3.6040 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1683 -1.7403 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8735 -1.2728 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3795 -2.9333 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2343 2.3946 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4686 2.7622 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2128 2.9506 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 15 48 1 0 0 0 0 16 20 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 66 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 67 1 0 0 0 0 27 30 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 28 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 M END > 5280794 > 0.8 > 1 13 16 24 14 20 9 6 2 18 22 21 4 5 23 17 12 15 7 19 11 3 8 10 > 15 1 -0.68 12 0.14 14 -0.28 15 0.14 17 -0.29 19 0.14 21 0.28 23 -0.29 24 -0.29 25 0.14 51 0.15 63 0.15 64 0.15 65 0.4 8 0.14 > 7 > 10 1 1 acceptor 1 1 donor 1 22 hydrophobe 1 30 hydrophobe 3 26 28 29 hydrophobe 4 24 25 26 27 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 14 17 rings 6 8 14 16 19 20 21 rings > 30 > 9 > 0 > 1 > 0 > 0 > 1 > 1 > 0050941A00000001 > 83.5092 > 51.118 > 10 15 18261108595966985576 10050765 1 18122907521168389849 11135926 11 18113333099285906811 11578080 2 16700030872610390410 11724838 91 18335417980832979454 11963148 33 18335977631751332163 12166972 35 17894634772663406037 12236239 1 18273214197102233037 12516196 113 18413672409087563025 12838862 33 18338781365374664856 14251764 18 18410012160748558302 14394314 77 18411421675180401153 14849402 71 18130508651289530593 14856354 85 15267058177642162621 15183329 4 15791728616340732387 15849732 13 18202282506685873140 18608769 82 18411416241191761587 18681886 176 18342450474447148027 19315958 150 18057331592275757337 19841028 212 18188489056671508074 20028762 73 18272930531745845871 21130935 74 18343585114048643467 21267235 1 18412831257439416702 22149856 69 18271539614896473755 22224240 67 18334010610302247098 23522609 53 18195278613924339937 23559900 14 18409726297001404921 23569917 315 18335426755489017706 24771293 8 18259988205622527660 335352 9 18410014347799489718 34797466 226 17060342937962244284 350125 39 18411135844199023025 397830 11 16414334823690323315 4073 2 18187372051667776275 4325135 7 18409448076754946343 4340502 62 18409448081482566734 4625314 4 18341332206064265270 5104073 3 18264493879692423272 99344 41 18411418389039711571 > 611.52 22.6 2.52 0.99 9.51 0.25 -0.39 1.69 2.2 2.57 0.24 -0.03 -0.03 -0.38 > 1265.898 > 349.8 > 2 5 10 $$$$