5459840 -OEChem-04192422343D 78 81 0 1 0 0 0 0 0999 V2000 0.0740 0.7619 1.2873 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 -2.6146 -1.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4566 3.2522 -1.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3486 -1.7014 -1.2727 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6973 -2.1260 2.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8622 1.6781 0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1614 1.7391 1.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 -0.8485 -0.4825 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3110 -0.5972 0.8545 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9080 -0.6962 -0.0240 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3997 0.1534 -0.4336 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9215 -0.1544 -0.7266 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0140 0.2127 -1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8108 -0.7164 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 -1.4842 1.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 -1.3882 1.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 0.1499 -1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 -0.3349 0.6087 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9746 -1.2277 -0.9727 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1803 -2.2682 -1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 0.9943 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 -1.4497 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8585 0.9715 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0914 -1.4534 -1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -1.3835 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 2.2919 -0.7357 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4043 -1.1069 -0.3769 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5201 2.0653 0.5688 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8848 -0.4949 -2.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8504 0.3402 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2897 0.4036 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8232 1.8327 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9752 2.5281 1.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8354 2.6711 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 0.3735 0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 1.1773 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 1.2208 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 0.0871 -2.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3875 -1.1460 2.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 -2.5291 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 -2.3917 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5264 -0.7902 2.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -0.7412 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 1.0047 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 -0.7186 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 -2.4755 -1.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 -3.0713 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5595 -2.3795 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 1.2021 -2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5849 0.6712 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1279 -2.0493 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8885 1.3261 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4711 0.7672 2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 -1.3121 -2.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1429 -1.7622 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5194 -2.2896 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 2.7248 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4931 0.8745 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 -1.6884 0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5799 3.0023 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 -0.6292 -2.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7389 0.5836 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1155 -0.9208 -2.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 -3.1378 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 0.8005 0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8030 0.9154 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 3.3893 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0565 -2.6135 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3268 1.5515 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3534 -0.1675 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9725 -0.1064 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9565 2.7381 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9252 1.9244 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4344 3.4808 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8291 2.8984 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3859 2.1564 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3552 3.6215 -0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7023 1.3096 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 58 1 0 0 0 0 2 19 1 0 0 0 0 2 64 1 0 0 0 0 3 26 1 0 0 0 0 3 67 1 0 0 0 0 4 27 1 0 0 0 0 4 68 1 0 0 0 0 5 25 2 0 0 0 0 6 28 1 0 0 0 0 6 69 1 0 0 0 0 7 32 1 0 0 0 0 7 78 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 22 2 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 18 45 1 0 0 0 0 19 27 1 0 0 0 0 19 29 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 28 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 26 28 1 0 0 0 0 26 57 1 0 0 0 0 27 30 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 M END > 5459840 > 1 > 1 2 > 25 1 -0.68 11 0.14 14 -0.28 18 0.06 19 0.28 2 -0.68 22 -0.14 25 0.49 26 0.28 27 0.28 28 0.28 3 -0.68 32 0.28 4 -0.68 5 -0.57 51 0.15 58 0.4 6 -0.68 64 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 78 0.4 9 0.42 > 6.8 > 18 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 3 32 33 34 hydrophobe 5 8 9 10 15 16 rings 6 11 12 14 18 22 25 rings 6 12 18 21 23 26 28 rings 6 8 9 11 13 14 17 rings > 34 > 10 > 0 > 0 > 0 > 0 > 1 > 5 > 00534F8000000001 > 130.7406 > 91.503 > 10 15 18413112762855224275 10554248 39 18129369424372825519 10693767 8 12175633845282917228 10906281 52 17968386761690956684 11456790 92 17822280255089253864 11475781 23 16558741287451649035 11578080 2 17896610655303774632 11646440 116 16732980938060597140 12035758 1 15936407866186264585 12236239 1 18410005554904630498 12422481 6 17968093054584077173 12788726 201 18060139834059817232 13533116 47 17894906300854437954 13690498 29 16700885180677073703 13782708 43 12829211087804959773 14211702 104 8070032194297720433 14849402 71 18187370990900933757 15081414 286 17167861971869873318 15082195 135 17131840867274954224 15183329 4 17275387586569732193 15188451 53 10737284666997265857 15238133 3 18201994417591616139 15392192 104 16154295882703555257 1577012 14 18411134732498780255 15840311 113 18261112933504048781 16994733 274 18200026382500095136 17913733 40 16950278495126508611 18222031 100 12031791361606884118 19958102 18 15554453968237931533 20028762 73 9799419909921760236 20511986 3 17632572773299871670 21130935 74 17822010904641767483 21424621 283 18410295813479397051 21521239 73 11959724967465777421 21781055 127 18260832649041037084 21792934 111 16588014685572837175 22122407 14 18338525251816360289 22149856 69 16443355222188073413 2215653 11 14189579654088658422 22393880 68 15123504860865622366 23081809 10 18411972577312629063 23522609 53 18410019853272706581 23559900 14 14548738473466613602 23569914 152 13538845607445754361 23569943 247 17606097512282198923 24771293 8 18114180903838330164 2748736 6 18201716198870307913 3633792 109 17775013354012184622 3663271 9 18259984894729938211 3680242 22 16950275248084012860 3918712 181 18059856113401533169 392239 28 16443068339652254591 394071 54 17530681043807706572 4093350 32 18411705361690657718 4340502 62 17312821589112955274 465052 167 12829209974933501038 5104073 3 17385722542791963186 59682541 52 14836127611348160101 6328613 192 18342455941851228105 > 658.62 18.31 2.83 2.05 19.85 1.34 0 15.51 -3 0.28 0.08 -0.66 -0.39 -2.96 > 1394.224 > 366.1 > 2 5 10 $$$$