69040449 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 9 9 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 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 19 19 20 20 22 22 23 23 24 24 25 25 25 26 27 27 27 28 28 29 29 21 30 13 7 8 10 13 27 42 18 29 11 13 31 9 32 33 12 34 35 14 15 16 17 18 36 37 19 38 20 39 22 40 23 41 24 21 25 21 43 26 44 26 45 28 46 47 48 49 50 51 52 53 30 54 30 55 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 7 4 11 13 31 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 55 6.4238 -6.1602 0.261 1.1992 0.0013 -2.7477 0.7862 0.2014 0.0394 2.5206 -0.2994 -0.9873 0.3232 3.0683 3.2909 -1.6406 0.0407 -2.3925 4.3863 4.6089 5.1566 -2.6419 -0.9605 -3.2343 4.9695 -2.3018 -0.4528 -4.5237 -4.0087 -4.9261 1.6115 0.4781 -0.7692 -0.2469 0.9902 -0.9758 -0.6819 2.501 2.9098 -1.9528 1.0766 0.1255 5.208 -3.6864 -0.6959 -2.91 4.3875 5.9884 4.9946 -3.0815 -1.2233 0.3976 -0.8563 -5.2134 -4.2731 1.1744 1.0201 -1.1711 -0.2415 -3.3376 2.1143 -1.6304 0.783 1.7512 0.12 -1.8719 2.8685 -1.9927 1.2687 -0.6703 -1.7532 -2.2132 2.3694 1.6273 -0.3116 0.8372 -1.976 -2.4361 2.1995 2.856 -2.3174 -3.937 1.7381 1.6675 1.4646 -2.3278 1.3348 0.3518 1.1844 2.2365 3.5562 3.4649 1.8941 -1.5594 -1.4946 -2.32 -3.952 -0.9234 -1.8836 -2.7037 2.4127 3.194 2.6659 3.6663 -2.4908 -4.6737 -4.4364 -3.1797 1.5905 1.4684 0.8036 -0.6257 -2.6545 -0.3241 -1.8593 -1.1873 -0.3375 -0.624 0.548 -0.0393 0.6878 0.3161 -1.742 -0.6101 0.8139 0.3241 1.9968 0.092 -0.3277 1.0963 0.5255 1.2693 2.9422 1.1793 -0.9398 2.5783 -3.0932 0.9383 -1.3825 -0.3643 -0.1449 -1.5307 -0.8673 1.4438 0.7926 1.171 -0.5532 -1.2924 1.3008 -0.6832 2.3004 -1.06 1.7644 0.9864 3.961 2.1922 -1.8039 -1.294 -0.2043 3.3141 -2.8546 -3.5638 -3.7697 1.7638 -2.4157 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041D794100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.0085 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17178262008125151845 108634 29 18261690185814876707 10906281 52 18340786865941617881 11370993 70 17822851966401184617 11421498 54 15554165866200490643 11578080 2 17556620653131068699 12422481 6 18049196437941603817 12597179 24 18411144605927285502 13583140 156 17022627455013752712 14787075 74 18411413990998663689 15131766 46 15937839504437826708 15163728 17 18202291277151847543 15775530 1 18124628347145049198 16114785 44 18123460842100448354 20197701 30 17822005359464051769 22182313 1 18127721325130500166 23419403 2 17624741956734086134 23598288 3 18267026244545519580 376196 1 18267015064065685561 394222 165 17396373322867083694 4340502 62 18187368667222990409 497634 4 17096369609093515030 5171179 24 17839737402470985897 550186 7 18190480396292311806 9981440 41 18272653415579769115 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 582.03 10.19 4.39 2.44 5.91 1.74 0.66 -10.27 -1.27 -2.15 1.08 -1.12 3.33 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1244.034 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 323.5 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 269 183 50 257 180 142 217 228 153 114 206 11 101 219 61 120 213 53 208 216 24 253 84 94 123 82 54 125 238 135 165 151 185 43 118 205 191 126 270 4 75 249 13 229 168 204 200 88 2 246 250 148 107 263 133 90 47 259 266 264 81 89 69 222 224 111 203 236 194 252 73 32 241 96 92 268 70 172 46 179 251 166 158 196 220 108 52 202 141 231 144 21 104 199 56 117 6 44 164 223 100 170 254 55 93 248 122 261 235 85 17 160 145 232 7 212 40 242 143 276 121 227 169 63 91 112 48 273 127 244 207 19 237 74 271 130 215 239 275 34 49 71 234 210 132 31 16 152 38 146 57 245 139 192 87 265 27 42 15 12 195 156 35 128 102 113 23 20 177 68 233 51 230 83 175 66 37 18 163 98 140 77 159 154 240 80 22 103 3 214 95 162 201 30 278 78 150 221 178 218 14 58 277 193 67 190 198 137 188 138 136 155 211 255 8 226 124 5 186 134 9 115 260 26 105 110 157 267 119 225 62 129 45 149 147 109 99 161 60 176 10 184 116 39 25 106 76 28 197 187 72 86 247 167 181 65 36 171 272 243 64 33 256 174 189 209 274 182 79 258 29 97 59 173 131 262 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.19 10 0.1 11 -0.14 12 0.14 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.17 19 -0.14 2 -0.19 20 -0.15 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 0.3 28 -0.15 29 0.16 3 -0.57 30 0.19 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.73 50 0.15 54 0.15 55 0.15 6 -0.62 7 0.57 8 0.37 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 7 1 3 acceptor 1 4 cation 1 5 donor 1 6 acceptor 6 10 14 15 19 20 21 rings 6 11 16 17 22 23 26 rings 6 6 18 24 28 29 30 rings 30 1 0 1 0 0 0 0 1 4