4652371 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 8 7 7 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 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 17 17 15 4 5 6 8 15 28 8 18 19 7 10 9 11 9 12 20 21 22 13 23 24 25 26 14 27 14 29 30 16 17 31 32 33 34 35 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 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 -3.4353 1.0774 -1.7002 0.0046 1.0855 2.2295 2.2873 -1.0537 2.9986 0.1307 2.5 2.551 0.4142 1.6051 -2.848 -3.3073 -4.5395 0.4376 -0.4417 -1.8108 -0.6102 3.9696 -0.7918 2.6098 3.4319 1.7017 3.4752 -1.2873 -0.3049 1.8035 -3.5225 -2.4882 -5.3807 -4.8386 -4.3463 0.8706 1.0189 1.0351 1.8258 -0.3572 1.5139 -0.7442 2.1913 0.4468 -1.2794 2.9634 -2.1185 -2.6371 -3.0524 0.464 -0.7409 -1.3998 2.7332 1.2756 2.8337 2.743 0.5123 -0.9745 3.4068 3.1491 3.487 -2.4562 0.6186 -3.3797 -4.1137 -0.4135 -1.467 -0.6998 -2.2621 -1.7469 0.8651 0.3763 -0.6737 0.9209 0.337 -0.1737 -0.26 -0.1141 -0.5769 0.7797 -0.2672 -0.4243 0.6061 0.0135 -0.1338 -0.9339 -0.3411 1.3545 1.7571 0.3486 -0.9493 -1.0493 1.2597 0.7275 -0.8124 -0.8015 -0.8844 -1.5034 0.9426 -0.1099 -1.9574 -0.9774 -0.304 -0.945 0.6794 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0046FD5300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.4908 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.537 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18338234984924958506 12400797 292 18340207388515652290 12553582 1 18050847723965427619 12596599 1 17916884417075016103 12716301 132 17548681337623580856 13140716 1 18337111288605345106 13380535 76 18265330788835831984 13583140 156 16734381819017227104 14178342 30 18196639723029342880 14251717 144 18337949095117422079 14251745 187 18053660566613775331 15375462 189 18341619166162515035 16945 1 18409733937135976144 19422 9 18202006521125863229 20291156 8 18124877858879898703 20645477 70 18336533980977134263 21452121 199 18194099863948086890 21524375 3 18189891101225430208 21634736 98 18341613689710291798 221490 88 18336272249232275746 2255824 54 18410857659320222556 2334 1 18049727617963893882 23379529 103 18059867120653659215 238 59 18336818805654087999 2748010 2 17978249462538391954 2871803 45 18410285943697233479 33824 294 18337104682972043091 474229 33 18338227288786818712 7364860 26 18340201891184295312 7832392 63 18051129190193818217 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 334.02 6.03 3.51 0.89 7.18 0.66 0.04 0.49 -1.38 -2.3 0.17 0.2 0 -0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 701.623 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 190.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 51 13 44 10 9 34 14 38 7 43 24 30 41 6 27 5 11 22 12 19 36 29 26 16 50 46 28 31 33 18 45 8 2 21 4 25 47 17 35 3 15 39 40 37 42 23 49 32 20 48 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.57 10 -0.15 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 0.57 16 0.06 2 0.05 22 0.15 23 0.15 27 0.15 28 0.37 29 0.15 3 -0.73 30 0.15 4 0.26 5 -0.15 6 -0.33 8 0.3 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 17 hydrophobe 1 2 cation 1 3 donor 5 2 5 6 7 9 rings 6 5 7 10 12 13 14 rings 17 0 0 0 0 0 0 0 1 2