71717 -OEChem-04252409223D 56 59 0 1 0 0 0 0 0999 V2000 5.2958 0.6532 -0.6847 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 0.6516 -0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3445 0.3672 0.7911 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7129 -0.6780 -0.1530 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1885 -0.7245 -0.0275 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6081 0.6665 -0.4233 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8441 0.0939 0.5447 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8129 1.7480 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 -1.9461 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 1.8030 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -1.4420 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5578 -1.7972 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0556 0.1294 2.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 0.6581 -0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 -1.8903 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -0.5525 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6512 1.8555 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 -0.5407 -0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6387 0.2830 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0476 1.8538 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7409 0.6556 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7542 -0.5008 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1053 -0.0849 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8545 -1.2619 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -0.3975 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 -0.9551 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8737 0.8497 -1.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4680 0.4845 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 2.0002 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2156 2.5257 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 -2.6246 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1081 -2.4975 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 1.7818 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9843 2.7802 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2510 -1.8630 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6221 -1.8377 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 -2.7786 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7248 -1.5542 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 0.8814 2.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 0.1982 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 -0.8506 2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 -2.4142 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 -2.4962 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 2.8172 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 -1.4915 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0900 1.0951 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -0.6075 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2395 0.1466 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5858 2.7954 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1741 -0.9516 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8894 -1.2360 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9645 0.6920 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7069 0.3756 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2889 -1.7102 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8226 -0.9352 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0366 -2.0351 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 M END > 71717 > 0.8 > 1 5 3 2 6 4 > 16 1 -0.56 14 -0.14 15 0.14 16 -0.14 17 -0.15 18 -0.15 19 0.28 2 -0.36 20 -0.15 21 0.08 22 0.28 44 0.15 45 0.15 49 0.15 6 0.14 7 0.28 > 5.4 > 7 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 5 3 4 7 9 11 rings 6 14 16 17 18 20 21 rings 6 3 4 5 6 8 10 rings 6 5 6 12 14 15 16 rings > 24 > 4 > 1 > 0 > 0 > 0 > 1 > 1 > 0001182500000001 > 88.5235 > 35.618 > 10 15 18336817689374113200 10591671 39 18261401039324565957 106641 1 17531250594634965423 10693767 8 12180112203746153001 11135609 127 11023808579417551483 11578080 2 17058068150966633490 11646440 116 17847062190226706841 11963148 33 18261386776298520795 12011746 2 18272368664028334444 12035758 1 18058430085342338906 12166972 35 18272652372256761489 12236239 1 17676203541873010380 12403259 415 18130775750841532097 12596602 18 17385721370276401217 12730499 353 18201720639502443294 12788726 201 17774724147952052984 13140716 1 18269268139843093991 13533116 47 18409444752382233275 13668630 136 14562532877908621131 13685833 64 18260832596677593851 13899415 154 18272937128472227112 14251764 18 18411139147619795319 14341114 176 18412262826595918759 14617045 38 18413109463619039030 14849402 71 17987799747444495233 15196674 1 18340200774329339644 15475509 35 17313929853978786490 1601671 61 18411976936962787052 1813 80 17385722461256279588 18335252 98 18186807984326570874 18608769 82 18410293657042265563 20028762 73 18059284461728182863 20105231 36 18271538553713224903 21033648 29 17987496170312540249 21049683 271 18261118512192631476 21150785 3 15357699712637867249 21267235 1 18412267220394993924 21781051 124 18264227935618492079 22224240 67 18059853983265941551 23522609 53 18195554582330970937 23559900 14 17988069102181309776 2838139 119 11455893534267761483 29717793 49 13045936881164750859 3009799 131 7853574595737902551 3178227 256 18413110567177597539 335352 9 18343299292490578908 34797466 226 16587749728623803758 350125 39 18413107243094833021 3545911 37 18343581845514623430 4093350 32 16487257707778351032 4340502 62 14261353578748928197 465052 167 18333448733547304643 5104073 3 18269829818401696417 57724786 102 16199851981894156840 59682541 35 18410577331838472987 59755656 215 18060139816774381239 59755656 520 14692566611793265365 > 482.17 16.29 1.95 1.15 19.49 0.01 -0.51 -3.06 -3.41 -0.21 0.14 -0.46 -0.07 0.61 > 1024.995 > 269.3 > 2 5 10 $$$$