7453840 -OEChem-04262402483D 43 45 0 0 0 0 0 0 0999 V2000 3.7123 1.1756 1.1075 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2445 0.0464 0.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8867 0.5256 -2.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 -0.6932 -0.5803 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4782 2.9733 0.7805 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9794 -1.1189 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8883 -0.0696 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 -0.3152 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 0.1706 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 0.0470 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1813 -0.4331 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7928 -0.5567 1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7457 -0.8414 1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9071 -1.5082 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 -0.4448 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0287 0.2611 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5327 -0.6964 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 0.2448 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 0.5419 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 0.3820 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 -1.5620 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2826 -0.4871 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8128 -1.4472 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 1.9197 -2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8107 1.8857 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3100 -1.9717 0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 0.2341 -1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 -0.6141 2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 -0.8385 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3262 -1.7147 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 -0.5691 2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4301 0.0043 1.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4912 -2.4000 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3308 -1.7085 -1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5970 -0.6914 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 -1.4587 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7754 1.1293 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 -2.3157 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3492 -0.4102 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5133 -2.1145 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6744 2.3576 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6491 2.0405 -3.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 2.4374 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 25 3 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 27 1 0 0 0 0 11 12 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 7453840 > 0.8 > 1 29 25 6 35 28 21 24 16 7 37 31 3 38 27 26 14 8 19 32 5 23 30 2 10 11 13 18 20 33 34 12 36 9 17 15 4 22 > 31 1 -0.08 10 -0.15 11 -0.15 12 -0.15 15 -0.18 16 0.04 17 0.23 18 0.33 19 0.11 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.49 27 0.15 28 0.15 29 0.15 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.56 6 0.28 7 0.08 8 0.03 9 0.08 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 13 14 hydrophobe 5 1 4 16 17 18 rings 6 16 17 20 21 22 23 rings 6 7 8 9 10 11 12 rings > 25 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0071BC9000000001 > 82.1059 > 40.673 > 10299344 5 16917349246776558550 10366900 7 17385721422433187633 10670039 82 16588019091492001029 11315181 36 15502378928609016455 11524674 6 18342181089709462635 11646440 116 18341899601593668448 12166972 35 18335425689782668300 12236239 1 17060341829216986899 12516196 113 18272933825831955808 12616971 3 16917064481670172172 13533116 47 17846781836457857024 13631057 29 12468938541191410657 13668630 136 18342460343728677558 13673619 4 18113623413030713601 13685833 64 18343586243904188250 13782708 43 18187082892688643715 14251764 18 16917350350556558802 14294032 229 16734095749190154813 15021287 119 17917430960706891497 15081414 286 18271236239987976976 15183329 4 17346589760081118124 15419008 47 18261107482758650637 1577012 14 16056874754562801020 15849732 13 17847063285400928445 17844677 252 17676209078487015636 17980427 23 15697711601326389985 1813 80 17988379104199107076 18681886 176 15647336398521288391 21033648 29 18336248107342495696 21150785 3 14201399408656816915 21236236 1 18059013869855526520 21267235 1 18202290182694354784 21623969 137 18272376360483725950 21792961 116 18261669273201965126 220451 1 15841550773713421302 2297311 6 17603588534642949885 23081809 10 15984812774967735476 23175994 123 18409171021278932456 23198884 109 16008752394257375552 23402539 116 14836115572370121741 23522609 53 16557918972955589753 23559900 14 17023752367620909893 23569914 152 16973344883351729894 23569943 247 18057610862738019654 34797466 226 17967824864257678590 4073 2 18129379466133392154 4325135 7 13984660356685360946 437815 12 18408606985120616137 46194498 28 18041000691084861412 59755656 215 18186802478252675531 59755656 520 18060416936981866431 67856867 119 15697422443053431880 > 496.64 20.02 1.73 1.6 4.55 1 -0.44 -9.2 0.06 -0.08 -0.16 -2.21 0.37 2.68 > 1059.954 > 277.9 > 2 5 10 $$$$