19935 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 8 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 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 16 16 16 17 17 18 18 19 20 20 20 3 6 7 15 16 4 5 21 8 9 10 11 7 22 23 24 25 13 26 14 27 17 28 18 29 13 14 20 30 31 32 33 34 35 36 37 19 38 19 39 40 41 42 43 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 3 1 4 5 21 3 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 0.3788 4.0394 -0.5455 -0.1718 -1.9582 1.7154 2.6474 0.2029 -0.215 -3.0068 -2.1678 0.5093 0.5464 0.1286 4.4058 4.9301 -4.3081 -3.4692 -4.5392 0.8776 -0.494 1.9707 1.8122 2.3677 2.4912 0.2358 -0.4922 -2.8373 -1.353 0.8399 0.0979 3.971 4.132 5.4896 5.9674 4.8851 4.6721 -5.1414 -3.6497 -5.5524 1.3162 -0.0096 1.6223 -1.4652 -1.8875 -0.5397 0.8885 -0.8976 -1.1538 -2.1791 1.7512 1.2922 -0.5876 -1.5257 3.492 3.0648 2.6058 -0.5456 -2.8862 -0.917 -1.855 -1.5505 4.8961 -0.6781 -0.1645 -1.1657 -3.174 -2.2048 1.4299 0.6163 -0.0928 -1.7687 3.7462 2.9264 0.2329 -0.3622 -0.3977 -2.7055 -2.8857 -3.8902 -0.6794 -2.3471 -1.8065 4.957 5.5361 5.2908 0.1452 0.2308 0.7008 0.3537 0.2886 0.5158 -0.1101 1.367 -0.9679 1.1363 -0.926 -0.2799 1.0473 -1.2875 -0.2207 -0.359 0.7568 -1.3055 -0.464 -0.6216 1.7906 0.1368 1.6084 0.26 -1.1973 2.4037 -1.77 2.0881 -1.6014 1.8414 -2.3255 0.4141 -1.2662 -0.1345 -0.0559 -1.4542 -0.0036 1.4116 -2.2568 -0.7598 -1.6234 -0.5875 0.0781 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004DDF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 59.5114 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18263100864181824212 10764073 3 15335212311331424183 11045515 52 18408321060188352694 11101153 10 18335150761459262638 11582403 64 15190486194233248136 12553582 1 18337944610782084667 12643181 29 16899902987238616814 12788726 201 17900532381093302795 13004483 165 18339356349415246202 13009979 54 17988934404905386763 13132413 78 18412553089202564505 13134695 92 18409167748671647503 13149001 5 17969510479222312755 133893 2 18194123142902991371 13590594 115 18336834091907132785 13681431 1 18336823199067723049 14170010 4 18339639053295643347 14181834 199 18198909291148604847 14251757 17 16588023536978513174 14508225 48 18339354172029941892 14556957 393 18116175306551590782 14910302 57 17558284128789252558 14955137 171 18268169633348786203 15842332 3 17772482420079373395 167882 2 18047752895091347396 17357779 13 18339059528520094831 17539 30 18122617263031012204 17980427 23 17561366171571390025 17980427 26 17412731075450910813 1813 80 18410004451108370794 18785283 64 17900546979655421761 20600515 1 18342469126889331686 20671657 1 18194124246825767471 21029758 27 18410016524430465515 21041028 32 18336841818289196809 21202864 24 17838629863570075449 21304303 282 17036647139053469340 21339142 126 18196372524428945626 21339142 36 18338227146556967422 21426921 1 18121781617510256038 21731228 192 9727343662660861478 22112679 90 18195837113736832216 2255824 54 18196092376591380479 22907989 373 18121216476912082606 23175994 123 18260834791248152675 23366157 5 18119520187825901475 23402539 116 18338517435076205346 23419403 2 18057861645803820296 23557571 272 18268998587859439406 23558518 356 17683536030632765490 23559900 14 18263357148696100899 23566358 27 18122908900349309639 25147074 1 17844820376818879547 283562 15 18189899704082549250 3091708 16 9355067678702320368 4409770 3 17977658706687095573 458136 41 17833276693994816073 497634 4 17560249003534040202 532947 4 18122630723907242076 57262259 84 18267582403702049606 6443956 14 18410008883551731604 7164475 11 18265336101974485086 7364860 26 18196650915813751491 81228 2 18121800330033749690 9981440 41 12252489759951745418 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 400.74 7.63 5.08 1.22 0.81 6.89 -0.02 -10.49 -0.67 4.89 -1.12 -0.62 0.39 -0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 837.097 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 229.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 16 10 8 9 18 11 12 14 4 3 5 15 13 7 2 6 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.56 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 0.27 16 0.27 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 0.14 26 0.15 27 0.15 28 0.15 29 0.15 3 0.57 30 0.15 31 0.15 38 0.15 39 0.15 4 -0.14 40 0.15 5 -0.14 6 0.28 7 0.27 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 cation 6 4 8 9 12 13 14 rings 6 5 10 11 17 18 19 rings 20 1 0 1 0 0 0 0 1 1