53871593 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 52 53 54 8 8 8 8 6 6 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 1 1 1 1 1 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 13 14 15 15 16 16 16 17 17 18 18 20 21 21 22 22 23 23 23 24 24 24 3 7 19 53 54 19 6 9 25 26 10 27 28 8 12 29 11 30 31 19 32 33 14 34 15 35 17 36 14 18 37 38 39 16 40 21 41 42 20 43 20 44 45 22 46 23 47 24 48 49 50 51 52 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 7 1 8 12 29 1 1 10 6 34 14 13 39 3 1 11 8 35 15 16 40 3 1 12 7 36 17 20 43 3 1 18 13 44 20 17 45 3 1 21 16 46 22 23 47 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 44 45 46 47 48 49 50 51 52 53 54 -6.1304 6.9661 -6.4734 4.9769 3.9703 3.6646 -4.8832 -4.7289 5.3515 2.3358 -3.4746 -3.7685 -0.004 1.3236 -2.526 -1.2732 -2.9796 -1.1215 5.6989 -1.9109 -0.048 0.9334 2.1577 1.9432 3.91 3.2047 3.6967 4.4387 -4.919 -5.5924 -4.7912 5.3932 6.1129 2.2106 -3.354 -3.622 -0.1915 0.0137 1.4547 -2.6562 -1.2528 -1.2729 -3.1345 -1.2845 -1.749 0.0424 0.8489 2.4157 3.0036 1.1267 2.8513 1.7036 7.2242 -6.2286 -0.2661 0.8538 -1.5418 1.5162 -1.1628 -2.6632 0.0961 1.624 -0.8264 -2.9706 2.143 -0.6496 -3.8743 -3.5654 2.8288 3.3456 -1.5363 -3.1344 0.6376 -2.2475 2.7216 3.421 2.7965 2.4541 -0.8135 -0.6058 -3.0038 -3.2189 -0.176 2.0877 1.9523 -1.1011 -1.3976 -2.6931 1.9393 -0.4444 -4.9507 -3.6547 -3.8528 3.0373 4.4367 3.1374 -1.7405 -3.3543 -2.0347 1.6398 4.5019 1.8827 3.484 1.7349 2.0092 3.3488 1.797 -2.0849 0.3098 -0.9374 -0.2918 -0.0531 -0.056 -0.1152 -0.2822 -0.2191 -0.6191 0.5125 -0.8696 0.4008 0.4921 -0.1364 -0.2142 -0.8586 -0.2246 -0.1854 -0.4999 0.4391 -0.2567 0.3325 0.9333 2.3995 0.9833 -0.612 -1.1571 0.4273 -1.3474 -0.7137 0.8273 -1.679 -0.0755 1.5564 -1.9306 1.4593 0.3999 1.5667 -1.1773 0.8453 -0.7507 -1.9354 -1.281 -1.2389 1.4928 -0.3291 0.4108 0.3863 0.8246 2.5256 2.8188 2.984 -0.8584 0.4769 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033603E900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 8.9671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 13402501 40 18411419518225467068 13615921 28 17203613700253374881 14114211 80 18129108835674524491 14251757 5 18408889572488360744 14394314 77 18337962190673960189 144659 178 18191029108751381396 14765038 42 18128274310385638225 14932702 115 17840014148851941760 21344244 246 18122891283000104007 21585483 110 18336820914577813797 21734292 116 18337108947637477166 5047190 48 17619055579481222376 5047190 69 18341603816677276128 5776283 40 18265621060148573800 6433294 58 18339077082394415596 9543594 6 18340198721392955424 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 14.19 6.15 1.07 3.25 0.88 -0.53 -0.24 3.49 0.98 -0.7 0.68 -0.85 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 893.593 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.9 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 2 221 211 39 18 41 197 210 191 7 8 229 118 61 198 184 71 28 73 102 109 226 132 154 131 3 202 201 160 177 183 140 30 130 35 180 98 204 72 121 63 145 111 192 169 40 209 120 58 93 62 147 175 53 9 196 6 222 195 157 85 22 47 176 49 69 99 56 166 167 97 14 187 153 135 91 161 207 34 179 199 151 194 189 90 214 123 227 136 11 82 68 96 76 173 152 163 116 155 23 86 84 124 5 101 139 134 70 94 44 213 26 55 95 219 159 25 114 148 33 80 15 79 77 193 185 106 50 182 228 117 51 150 103 203 164 12 119 57 220 186 110 224 170 212 17 216 27 156 141 31 133 217 52 137 81 125 162 128 45 200 37 66 218 16 158 206 138 215 1 171 38 126 87 188 20 168 67 60 104 112 108 122 115 178 88 78 223 92 42 75 36 142 172 208 89 64 24 113 225 129 13 146 181 83 32 165 46 29 107 43 143 174 59 74 190 127 4 48 149 65 144 105 21 10 54 205 100 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.28 10 -0.29 11 -0.29 12 -0.29 13 0.28 14 -0.29 15 -0.29 16 0.28 17 -0.15 18 -0.29 19 0.66 2 -0.65 20 -0.15 21 -0.29 22 -0.29 23 0.14 3 -0.4 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 53 0.5 54 0.4 6 0.14 7 0.42 8 0.14 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 24 hydrophobe 1 4 acceptor 3 2 4 19 anion 4 5 6 9 10 hydrophobe 24 1 1 0 5 0 5 0 1 1