44143933 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 55 56 9 9 9 8 8 8 8 7 7 7 6 6 6 6 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 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 19 19 21 21 22 22 23 23 23 24 24 25 25 26 26 27 28 28 28 29 30 30 31 34 34 34 33 33 33 18 20 28 20 29 31 11 12 18 18 23 43 32 13 15 35 14 16 36 14 37 38 39 40 17 41 42 17 20 19 21 22 24 44 25 45 26 46 47 27 32 27 48 29 30 49 50 51 52 33 31 53 34 54 55 56 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 11 8 13 15 35 1 1 12 8 16 14 36 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 52 53 54 55 56 -4.3223 -3.5928 -5.7157 -1.4404 3.6956 2.664 -4.4759 -0.2184 -2.5172 7.0243 0.0643 1.0703 1.1206 1.7006 0.6591 1.8414 1.6635 -1.3953 2.3753 2.7645 3.767 1.6569 -3.8242 4.4405 2.3304 -4.054 3.7221 4.6741 -4.3289 -4.0303 -4.2927 5.8664 -4.4847 -4.408 -0.8079 0.9542 0.6454 1.8945 2.7952 1.375 1.1274 -0.1664 -2.4392 4.3322 0.5728 -4.568 -3.9317 1.7713 4.2326 5.3596 5.2443 4.1909 -3.8447 -5.4032 -3.6658 -4.2468 0.1472 2.1534 1.7274 -2.4945 -2.3062 -0.5902 1.8536 -2.2213 -1.7805 2.3624 -1.6924 -2.6169 -2.6792 -3.3683 -0.2811 -1.3301 -0.2432 -2.1881 1.0345 -1.343 1.075 2.2053 -1.6844 2.2863 3.4165 -0.3402 3.4571 -2.4435 0.8422 -0.0358 1.311 2.3282 1.2069 2.2314 -1.6521 -3.2249 -3.4346 -2.1871 -3.3638 -4.4159 0.0649 0.405 -1.5053 0.1662 2.1953 -1.8704 -2.4752 4.3277 4.4089 -3.2463 -1.5156 -2.7115 -0.7129 2.6857 3.0321 1.7087 2.2295 1.8165 1.6922 -1.3587 -1.1796 -2.3418 -0.9399 0.573 0.5458 0.4603 1.9058 0.0172 2.4405 1.1907 1.6961 -0.2447 0.5432 -0.1639 0.3773 -1.3884 0.462 0.1344 -0.063 0.304 -0.024 -0.6911 0.0609 -2.2153 -0.0441 -2.073 -2.1721 0.3902 1.3719 -3.3119 2.5612 -0.8849 3.0775 3.0386 1.1882 1.1793 2.6255 1.4664 1.5168 0.6619 0.0542 0.7189 -0.8141 -0.2158 -0.0654 -1.931 -2.322 -3.1597 -2.8949 -3.3402 -3.2359 -4.2598 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1953D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.5615 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18337402655514470616 11578080 2 18044118923863407302 12422481 6 17459727295098372344 13103583 49 12540957578426349703 13590594 115 17976535005904144938 14040222 75 17759218727433921612 14713325 29 17980765157511414858 15163728 17 18119543269454670284 15775530 1 17902542563696932106 19309040 13 17846233192967249365 19311894 1 18270116966808879141 21033648 144 18408317779266011487 21033648 29 17603866651081887941 21864079 5 18271244907521123619 22122407 14 18051144592849187721 244849 19 18118992353947560098 3388396 114 18201143413078236837 3459 83 18130512942245805102 376196 1 18125707131555768336 4098825 35 17989497333099095535 4173938 77 18339647712124857269 46194498 28 18272088322707472647 469060 322 17677902417057303531 5081480 168 18199484193953852620 5252454 2 18041854921725938527 5895379 119 18059566932498430682 6086070 43 18191285135714345695 6669772 16 18408603656700225306 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 639.46 12.74 4.52 2.46 1.44 0.08 0.88 11.37 1.89 -3.84 -0.17 2.24 -0.25 2.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1391.875 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 352.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 34 68 214 189 101 150 112 114 74 67 31 190 117 218 182 163 205 95 35 140 63 62 27 81 210 203 107 90 139 180 44 193 204 106 151 40 152 71 183 213 181 125 173 153 108 187 94 110 69 171 143 201 124 144 73 38 217 162 42 13 155 72 156 159 113 98 176 4 79 66 56 146 129 64 76 195 166 178 121 84 198 145 199 77 28 169 164 8 122 70 196 177 127 61 78 102 14 147 104 174 2 37 116 85 219 200 172 26 202 136 16 86 211 45 215 36 222 83 24 57 87 149 138 5 93 209 33 158 75 135 120 96 52 41 161 197 168 109 91 97 115 15 100 3 21 137 30 130 92 10 128 225 184 58 43 175 186 88 82 12 194 25 60 9 17 185 11 188 212 47 18 160 39 224 46 19 23 29 119 133 53 32 55 134 179 167 141 148 118 65 20 54 7 51 126 207 223 99 48 22 59 6 89 208 142 220 157 216 191 49 221 50 206 192 165 80 154 131 170 105 132 103 123 111 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.34 10 -0.56 11 0.3 12 0.44 15 0.14 16 -0.12 17 -0.17 18 0.69 19 0.03 2 -0.34 20 0.71 21 -0.15 22 -0.15 23 0.48 24 0.07 25 -0.15 26 -0.18 27 -0.15 28 0.28 29 -0.04 3 -0.34 30 -0.15 31 -0.04 32 0.48 33 1.2 34 0.18 4 -0.57 43 0.37 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.43 53 0.15 6 -0.57 7 -0.28 8 -0.66 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 7 26 29 30 31 rings 6 19 21 22 24 25 27 rings 8 8 11 12 13 14 15 16 17 rings 34 2 2 0 0 0 0 0 1 2