67972141 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 17 8 8 7 7 7 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 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 21 14 15 7 9 14 15 16 40 11 18 41 8 15 24 10 17 25 12 26 27 16 28 29 13 14 30 13 31 32 33 34 35 36 37 38 39 19 20 21 42 22 43 23 23 44 45 1 2 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 2 1 1 1 2 1 2 1 1 1 7 4 8 15 24 3 1 8 7 10 17 25 3 1 11 6 13 14 30 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 6.0725 -0.5175 -2.3822 -1.5718 -4.5764 1.6287 -2.8773 -3.9097 -1.5624 -5.3016 0.8778 -0.2041 0.8276 -0.4693 -3.2358 -5.6247 -3.599 3.0105 3.7573 3.6574 5.151 5.0511 5.798 -2.8013 -3.945 -2.2857 -1.8702 -6.0611 -5.3341 1.3332 -0.2328 0.063 1.7998 0.5543 -6.5477 -5.7652 -3.5815 -4.3581 -2.6292 -4.8254 1.1209 3.2972 3.0879 5.5548 6.8833 2.0037 0.2771 -2.2866 0.3054 -1.668 -0.5143 -0.0099 1.0769 0.6963 0.5742 0.7245 0.5532 1.2843 0.4418 -1.4067 -0.6695 2.3841 -0.5702 0.6077 -1.8059 0.5503 -1.8633 -0.6853 -0.1107 1.295 0.091 1.7467 1.3416 0.3431 1.4739 0.9693 -0.5064 1.236 2.3467 -1.1352 -0.4178 2.2366 3.1416 2.7921 -2.611 -1.3893 1.5903 -2.7317 -2.8253 -0.7454 0.0871 1.9667 -0.1694 -0.0986 -0.2206 0.1177 0.4658 0.1413 -1.5058 0.5273 0.0905 -2.1628 -1.3236 0.7432 -0.035 -0.2775 0.8741 0.1228 0.1031 0.1495 0.1104 0.1566 0.1373 1.5562 -0.9326 -2.0631 -1.5642 0.3386 1.5998 0.7509 -3.1758 -2.2532 -1.8254 -1.2767 0.0818 -1.3346 1.9594 0.651 0.5729 -0.5031 0.0415 0.0782 0.1655 0.1775 0.1434 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040D2C2D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.8256 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16630527332008629538 10595046 47 18411981368915102584 10906281 52 17386021597581570684 11315181 36 18408887347378939673 12107183 9 17764311634980900736 12236239 1 18060139838549949528 12467345 10 18412546517633342489 12516196 113 18343018904314861936 12596602 18 18202284714641954528 12788726 201 17274830112298563728 13167823 11 18411698773020804690 13288520 33 18410855456329092703 13583140 156 17774996890706102593 13685833 64 18041001760874446675 14251764 18 18131635604137852739 14341114 176 18413112757695489608 14528608 73 18410860984273885964 14840074 17 17676492743707175582 15196674 1 18411418406050879658 15848702 151 18187365428131626372 15849732 13 18040435482642903631 15880784 105 18410014321365138658 17349148 13 14476955696789291233 17834072 33 18412545414169677720 17844677 252 18341337712692724456 17980427 23 18272657848630227317 1813 80 17095246903887940972 19141452 34 18333452049415278279 19489759 90 18060419088812663809 200 152 18412824685727873874 20511986 3 18336816554832606078 23402539 116 16877660141120080252 23536379 177 18411419483844655873 23557571 272 17458344088027500852 23559900 14 18269827769997961321 23569914 2 17619574295350860152 23569943 247 17388250143994358882 239999 70 18272093760816369006 26918003 58 18131067108843595130 3004659 81 18410576154896341602 314173 85 17240203222511841044 34797466 226 17846509161885239076 3633792 109 18260817212437062501 4073 2 18187369874013862210 4214541 1 18412545379630695321 4325135 7 18334575776585263756 5104073 3 18408601449018191218 67856867 119 18265336290367737109 7226269 152 17703796860678803737 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.52 14.23 2.04 1.22 7.35 0.22 0.38 0.76 -1.86 0.34 -0.11 -0.5 -0.41 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 938.606 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 88 128 176 239 225 252 102 201 187 86 215 264 138 131 155 39 240 214 220 58 262 186 71 148 265 123 9 266 242 94 158 132 219 190 70 173 180 256 233 244 211 237 129 257 259 208 203 223 14 104 135 124 195 142 48 134 91 210 119 59 202 80 140 85 27 149 171 247 231 89 260 212 161 108 194 121 245 145 174 40 25 255 66 263 188 151 105 248 65 21 198 218 103 4 251 11 36 154 76 101 20 165 44 53 221 38 24 133 35 87 51 213 10 159 96 23 178 54 45 170 78 185 177 136 189 216 205 125 115 52 139 29 127 243 254 19 191 42 192 46 117 167 153 152 126 229 7 37 181 32 172 62 193 93 107 16 179 22 206 163 97 207 69 72 168 1 182 241 18 56 184 261 209 41 175 47 74 92 197 90 146 82 43 235 30 162 224 57 246 238 258 110 267 6 268 84 141 73 55 250 226 143 113 137 50 228 112 63 77 61 13 17 150 34 204 118 157 5 200 222 83 130 106 160 31 164 144 64 230 67 79 95 116 49 111 60 109 26 227 75 156 98 12 196 217 114 166 122 253 28 234 100 199 81 183 232 99 33 147 3 249 8 15 120 236 169 68 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.18 11 0.43 14 0.57 15 0.57 16 0.3 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 0.18 22 -0.15 23 -0.15 3 -0.57 4 -0.66 40 0.37 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.73 6 -0.87 7 0.36 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 cation 1 6 donor 6 18 19 20 21 22 23 rings 6 4 9 11 12 13 14 rings 6 5 7 8 10 15 16 rings 23 3 0 3 0 0 0 0 1 12