62236252 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 8 8 7 7 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 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 15 15 16 16 17 18 18 19 19 20 8 11 10 7 10 25 14 17 6 14 34 35 36 8 21 22 23 24 10 12 13 15 16 14 26 17 27 18 28 19 29 30 20 31 20 32 33 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 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 36 -2.7396 1.1096 0.0811 3.8383 5.418 5.6927 -0.9145 -2.1806 2.002 1.0255 -3.4439 3.2629 1.6581 4.1366 -4.1268 -3.4827 2.6035 -4.8486 -4.2044 -4.8873 -0.5064 -1.1296 -2.9094 -1.9193 0.0996 3.5311 0.6825 -4.1465 -2.952 2.3824 -5.386 -4.2347 -5.4504 6.0432 6.6936 5.4907 1.0362 1.9778 1.5629 -1.8008 -0.7044 0.1596 2.5962 2.0899 0.2476 1.3357 0.0787 0.2838 -0.8116 -0.7552 0.4016 -1.2255 -1.8016 -0.5798 -2.2068 -1.8841 3.4469 2.919 2.9053 1.7496 1.0289 1.1203 -0.9137 1.4101 -1.4828 -2.6532 -0.3276 -3.2223 -2.6479 -1.4817 0.3509 -0.3085 -0.9704 1.0862 -0.9511 -0.717 0.6896 1.7189 -0.854 -0.1873 -0.2207 0.0426 -0.3073 0.3641 -1.0534 0.0865 0.8653 -0.8004 -1.2675 1.5449 -0.121 1.0517 -0.2986 -1.8782 -0.1185 0.8233 -1.8132 1.0012 -1.5147 1.2675 -1.7129 -1.9025 2.4544 -0.505 1.5799 0.5139 1.7252 2.6015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03B5A65C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.5477 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 42.141 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 144 17559964216430188111 11552529 35 15696846298454166374 12363563 72 18114471136279197701 12553582 1 18340499936308280461 12633257 1 17489311918817551807 12892183 10 17561092375621781697 13103583 49 18059872666035712137 13533116 47 18057328495372488131 13544653 18 18343863299058923085 13911882 115 18202004300817870454 14123255 352 11167941355330878697 14251764 75 8789238126315350943 14848178 96 10087648078369844331 15183329 4 8862952692896719104 15352361 1 18408888460118328271 16126227 98 17696464466926937472 16994733 274 12750367325829744866 17349148 13 16733268963083661808 17780758 139 18272934903821398057 17834072 32 10375866372852587367 1813 80 17895486894369818837 18785283 64 18198898300744753696 19141452 34 18342182150844887637 193927 3 18113910372416553313 20291156 8 18335146410040148053 20403669 9 18334861632191622443 20621476 91 18335688477683124586 21728266 224 17603855664217967024 221490 88 18270121193699965166 22393880 68 11314314974455064473 23402539 116 16805602513002326740 2838139 119 9223232909984652162 5104073 3 18127687141733743842 7471813 234 15864355714420514756 7808743 9 11815895669402933123 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.93 12.39 2.55 1.34 2.98 0.65 0.26 -7.25 5.37 -1.38 -0.55 0.19 -0.11 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 800.451 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 211.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 110 73 106 25 121 31 107 45 104 62 124 49 89 77 88 84 52 37 69 46 97 101 118 61 26 44 120 33 103 64 1 135 16 81 28 109 30 65 92 94 86 91 119 39 35 112 74 56 14 137 123 102 75 132 27 55 29 130 79 96 41 50 38 113 60 95 139 78 19 53 100 15 63 142 70 114 72 82 105 59 126 8 22 34 131 80 58 42 17 4 76 128 136 141 66 43 90 68 13 138 3 18 133 11 85 127 48 24 129 111 57 87 140 47 6 83 122 9 125 10 5 7 67 12 21 117 116 98 54 71 40 32 99 51 93 36 20 108 23 115 134 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 10 0.54 11 0.08 12 -0.15 13 -0.15 14 0.41 15 -0.15 16 -0.15 17 0.16 18 -0.15 19 -0.15 2 -0.57 20 -0.15 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.73 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.36 36 0.36 4 -0.62 5 -0.51 6 -0.71 7 0.3 8 0.28 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 3 4 5 14 cation 6 11 15 16 18 19 20 rings 6 4 9 12 13 14 17 rings 20 0 0 0 0 0 0 0 1 7