151164 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 44 45 46 47 48 49 50 51 8 8 8 8 7 7 7 7 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 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 19 19 19 20 20 20 21 23 23 23 10 37 18 44 18 21 12 21 32 11 22 22 48 49 22 50 51 10 11 12 24 13 25 14 26 15 27 14 18 28 29 30 16 17 31 19 33 34 20 35 36 38 39 40 41 42 43 23 45 46 47 1 1 1 1 2 2 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 12 11 24 2 1 10 1 9 13 25 1 1 11 6 9 14 26 1 1 12 5 9 15 27 3 1 13 10 18 14 28 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 43 44 45 46 47 48 49 50 51 -1.0324 -5.0296 -3.4694 2.7747 1.8371 -0.3715 -0.2961 0.3135 -0.4808 -1.479 -0.8535 0.9821 -2.7744 -2.3804 1.4055 1.1217 2.8798 -3.7602 1.4463 3.23 2.6595 -0.1422 3.4194 -0.7069 -1.5955 -0.4624 1.1469 -3.2267 -2.7695 -2.7916 0.7883 1.8108 1.6824 0.0595 3.5578 3.0965 -1.0065 1.0572 2.5249 0.9897 2.536 3.2171 4.2393 -5.6912 3.5751 2.8742 4.3884 -0.6614 -0.0725 0.5025 0.4788 -1.2145 -0.6497 -1.6329 1.29 0.2771 1.9821 3.7988 4.1076 -0.355 -1.1384 1.0975 -0.6649 -0.3164 1.0797 -2.1254 -2.4842 -2.4266 -0.9451 -3.9307 -2.1849 1.1729 3.2117 2.0511 -0.5313 -2.1669 1.3585 -0.5127 -0.2586 1.8595 1.2826 -2.7934 0.2815 -1.8259 -2.3428 -1.8458 -3.4821 -0.3176 -4.1663 -4.1095 -4.6248 -2.7143 -1.1269 -2.5564 -1.0536 3.0327 2.1917 1.5918 3.3079 4.779 5.0751 3.8222 -2.1561 -0.1885 1.1514 -1.4112 0.4626 0.8217 -0.7477 1.4266 0.057 -0.8054 -0.2361 -0.2314 -0.752 -0.2506 0.0972 1.5781 -0.2632 0.1841 1.9311 -1.7254 -0.1941 0.4884 0.7637 1.1167 -0.4504 -1.2266 -1.3037 -1.7499 -0.915 0.7466 -0.519 1.4778 2.251 1.7996 0.3733 -0.0656 -2.529 2.9274 1.9582 1.2187 -2.3859 -1.9879 -1.9319 0.4127 0.3072 1.7011 0.9764 -1.5547 -0.8843 1.1888 2.3857 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00024E7C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.0554 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.083 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17388804285449162878 12788726 201 17977666407811630627 13140716 1 18268991977777773913 14787075 74 18190749836760271887 14790565 3 18122634009172816089 16945 1 18199181978674936517 19591789 44 17690001553992769135 20739085 24 18128282054675357027 20905425 154 18342177705105700972 21041028 32 18340767035955688630 23184049 29 18194674861289995890 2334 1 18412822473840912813 23419403 2 16321665586845879488 23493267 7 17404594272772253438 23558518 356 18193570977697158176 23559900 14 18040432161900434775 2748010 2 18270668780112432269 34934 24 18200588211107758087 59755656 215 18412263939520053982 70251023 43 18269567039360154395 7364860 26 18272366469273847694 81228 2 17257618163946190130 9999458 23 18193275432607766845 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 429.93 5.89 4.81 1.54 2.89 3.56 0.09 -3.66 0.72 -1.46 -2.2 -0.83 -0.78 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 861.333 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 4 14 11 3 17 13 6 12 15 5 9 2 10 7 16 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.68 10 0.28 11 0.25 12 0.3 13 0.06 18 0.66 2 -0.65 21 0.57 22 0.55 23 0.06 3 -0.57 32 0.37 37 0.4 4 -0.57 44 0.5 48 0.4 49 0.4 5 -0.73 50 0.4 51 0.4 6 -0.7 7 -0.85 8 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 1 8 donor 3 2 3 18 anion 4 6 7 8 22 cation 5 9 10 11 13 14 rings 23 5 4 1 0 0 0 0 1 4