1782242 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 17 8 8 8 8 7 7 7 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 21 21 22 22 23 23 24 25 25 26 24 11 12 13 15 19 20 9 10 13 19 20 21 17 20 38 11 27 28 12 29 30 31 32 33 34 14 16 35 16 18 36 18 19 37 22 23 24 39 25 40 26 26 41 42 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 17 8 19 18 37 15 2 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 2.5946 -4.7042 -1.9764 0.1824 4.145 -3.7499 2.4205 1.9103 -5.129 -3.155 -5.2027 -3.3288 -3.2602 -3.836 -1.7293 -2.8417 0.7322 -0.4764 1.0321 2.9813 3.1678 2.5864 4.4829 3.315 5.2114 4.6276 -5.4842 -5.7842 -3.6636 -2.0875 -6.2427 -4.6325 -2.7395 -2.9869 -4.8441 -2.9346 -0.5129 1.9949 1.5753 4.9599 6.231 5.2067 4.2678 3.0868 -1.0587 -0.1558 -2.4372 0.4565 -0.8726 -3.0354 0.7892 1.3625 2.255 2.8049 -0.8156 -1.949 -2.3633 -2.9547 -2.4067 -2.9661 -0.976 -2.1304 0.3361 1.5713 0.286 2.7484 1.463 2.6941 0.1808 0.6036 1.2148 1.1683 2.5396 2.4454 3.0065 3.4926 -2.0573 -3.9815 -4.0409 -4.0207 1.634 -0.6507 1.4217 3.6032 -0.3863 -0.3242 -0.2365 0.3614 -0.6119 -0.0625 -0.0669 -0.4593 0.3157 -1.05 0.7249 -0.5847 0.1346 0.658 0.0533 0.6052 -0.2099 -0.2037 0.06 -0.3888 0.1069 -0.1905 0.5767 -0.0194 0.7478 0.45 1.1544 -0.5439 -2.0103 -1.2006 0.9136 1.6423 0.3181 -1.3647 1.0317 0.9314 -0.3826 -0.6794 -0.5835 0.8481 1.12 0.5899 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001B31E200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.7717 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18118133695542911916 11513181 2 18202003247997047750 12107183 9 18263348249365342242 12403259 118 18266446784558704850 12422481 6 18265029432856227544 12925494 130 17905046950838345633 12978246 48 18192711361135501296 13140716 1 18335980874350712098 13965767 371 17823130129831425039 14251764 38 18336264647134659817 14466204 15 18338226176654150504 14790565 3 18048884284499449732 14848178 96 18341888550595505209 15081414 286 17838626560877536751 15320467 1 18410855473188384249 16760501 71 18411144619519134377 17974551 9 15290098254127243657 19611394 137 16960703235036720187 20715895 44 18340482249306089561 21033648 144 18335412444514504127 21033648 29 17386563545287106029 21065198 57 18410013234243092506 21133410 127 18040998487540818908 21315763 129 18410290350149556290 21315764 268 18334572408977625007 21734292 116 17761774365850547384 21860390 5 18129664067439580438 23227448 37 18410572886162056511 23559900 14 18270962349996967466 3117164 225 18189599593416730466 325973 47 18411419492519733257 469060 322 17976561712216396659 5081480 168 17485966010223481614 5104073 3 18334296457102537115 6287921 2 18189062043308904493 6371009 1 18123449825219482484 6608658 132 17405709662925226358 7808743 9 18410851100979066835 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 498.52 11.93 5.25 0.8 1.65 1.63 0 8.77 -1.96 -0.02 0.63 0.11 0.11 1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1084.77 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 18 10 25 14 4 19 27 24 20 28 26 5 11 6 7 2 15 9 3 12 13 21 23 22 8 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 0.37 11 0.28 12 0.28 13 0.22 14 -0.15 15 0.09 16 -0.15 17 0.12 18 -0.11 19 0.62 2 -0.56 20 0.69 21 0.12 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 3 -0.28 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.82 7 -0.24 8 -0.54 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 5 3 13 14 15 16 rings 5 7 8 17 19 20 rings 6 2 6 9 10 11 12 rings 6 21 22 23 24 25 26 rings 26 0 0 0 1 1 0 0 1 2