7453840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 18 19 20 20 21 21 22 22 23 24 24 24 16 18 6 7 9 24 17 18 25 13 14 26 9 11 10 12 15 10 27 12 28 29 30 31 32 33 34 35 19 36 17 20 21 19 25 22 37 23 38 23 39 40 41 42 43 1 1 1 1 1 1 1 2 3 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 15 8 36 19 18 25 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 3.7123 -5.2445 -3.8867 3.1549 0.4782 -5.9794 -3.8883 -1.1274 -3.207 -1.8183 -3.1813 -1.7928 -6.7457 -6.9071 0.3367 5.0287 4.5327 2.626 1.2476 6.4014 5.445 7.2826 6.8128 -4.0912 0.8107 -5.31 -1.2922 -3.6928 -1.253 -7.3262 -6.0639 -7.4301 -7.4912 -6.3308 -7.597 0.6677 6.7754 5.0888 8.3492 7.5133 -4.6744 -4.6491 -3.1316 1.1756 0.0464 0.5256 -0.6932 2.9733 -1.1189 -0.0696 -0.3152 0.1706 0.047 -0.4331 -0.5567 -0.8414 -1.5082 -0.4448 0.2611 -0.6964 0.2448 0.5419 0.382 -1.562 -0.4871 -1.4472 1.9197 1.8857 -1.9717 0.2341 -0.6141 -0.8385 -1.7147 -0.5691 0.0043 -2.4 -1.7085 -0.6914 -1.4587 1.1293 -2.3157 -0.4102 -2.1145 2.3576 2.0405 2.4374 1.1075 0.2486 -2.1288 -0.5803 0.7805 0.6178 0.1903 0.0967 -1.0028 -1.05 1.3364 1.2893 1.9021 -0.523 0.0478 0.4722 -0.4179 0.17 0.2633 0.7419 -1.0594 0.0938 -0.7955 -2.35 0.5494 0.7958 -1.9832 2.2771 2.1896 2.2151 2.7139 1.7717 -0.2765 -1.4327 -0.7617 -0.1741 1.435 -1.7559 0.2884 -1.2903 -1.5338 -3.2825 -2.4463 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0071BC9000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.1059 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.64 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1059.954 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 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 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 1 1 0 0 1 1