3179721 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 57 58 59 60 9 8 8 8 8 7 7 7 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 5 5 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 19 20 21 21 22 22 23 23 24 24 25 26 27 28 28 29 30 30 31 31 32 32 33 33 34 34 35 17 20 25 28 26 28 12 17 45 18 19 20 9 10 22 29 11 29 13 14 36 15 37 38 16 39 40 16 41 42 43 44 18 46 47 21 48 49 22 23 24 50 51 25 52 27 53 26 27 54 55 56 30 31 32 33 57 34 58 35 59 35 60 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8.4993 -1.6786 0.8759 -5.0837 -3.6446 -3.5258 -1.1563 2.4192 2.9781 3.2169 4.4283 -4.1277 -5.6384 -3.6741 -5.8421 -4.5635 -2.3426 -1.9244 -1.9134 0.249 -2.3462 0.9714 -3.5752 -1.5041 -3.9293 -3.1076 -1.8866 -4.8962 4.2515 5.3452 5.1087 6.651 6.1734 7.7156 7.4769 -3.8704 -6.0965 -6.1066 -3.8641 -2.611 -6.7241 -5.9984 -4.0688 -4.7702 -3.9623 -1.3387 -2.7942 -1.289 -2.7752 0.6192 0.8159 -4.2394 -0.5503 -1.2431 -5.716 -4.934 4.1064 6.869 5.9883 8.7307 -0.9974 0.7904 -0.8078 -2.4274 -4.254 2.0663 0.3378 1.2213 0.7162 1.5453 1.2336 2.1685 2.3525 3.4254 3.8498 4.5344 1.3807 1.4908 -0.8026 0.2026 -1.7478 1.4153 -1.5552 -2.8078 -2.4495 -3.4925 -3.6991 -3.5732 0.7413 0.2936 -0.2023 0.3519 -0.6382 -0.0839 -0.5789 1.2692 2.069 1.7526 3.3162 3.6496 4.2126 4.0612 5.0322 5.2986 2.5759 2.4077 1.5857 -1.341 -0.439 1.6473 2.2804 -0.7449 -2.958 -4.5233 -4.2794 -3.2412 -0.2632 0.7325 -1.0238 -0.0381 -2.5775 -0.6522 2.2404 -0.87 -1.5026 -0.0487 2.0135 1.262 0.1683 2.2729 1.8287 -1.3551 -1.2723 -2.0865 -1.0472 -1.5312 0.1962 1.6469 2.5487 1.9106 1.4654 1.3508 0.8398 1.1029 -0.1495 -0.5108 0.0975 -1.7257 0.5698 -0.2406 -1.5243 0.251 -2.313 -0.538 -1.8199 -1.9251 -2.228 -0.4853 -3.1614 -1.9536 -1.5849 0.0168 -0.6889 -2.2871 0.7143 1.7513 2.3055 3.2731 3.1217 0.3421 2.0031 1.1192 1.6007 -0.1887 -1.551 -2.7696 -1.9413 1.2458 -3.3113 -0.1546 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003084C900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.2217 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.979 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10952577 141 17968666990526707364 11200772 48 18408887295802532341 11410812 94 18334573556388209308 11621639 307 16805608083918126804 12717326 150 16056332626009445246 1361 87 18060703883878325888 13690498 29 18337116760061377001 13757389 114 18335411328061130933 13782708 43 18201721816545041366 14004919 189 14333116507791675645 14856354 85 17532108231744629859 14910302 57 18200589336225860938 14930077 153 18041289871238234253 15131766 46 15430038768309175236 15198563 99 18263347227500476189 15444296 9 18201164334269682831 15629462 23 17132396108199818769 15664458 18 18261099795980072335 15803439 3 18268416941955109407 17627616 140 18339371769071376562 17980427 26 16517635959611609563 18603816 31 16128372692739674071 21033650 10 18260263070654534707 21223535 225 17386016083239377356 21307412 95 18201728306266863084 22122407 14 13840525372978487790 22393880 68 18341610434636609234 24771750 20 17833258728600752581 25025965 108 16126125115279937262 3610482 184 17748825185581780568 4015057 19 17275096245668599544 44880568 143 18408605886063214692 484985 159 17703520947310356883 508706 21 18337676416128836298 59755656 520 18272658905181418505 6608658 132 17676477329127780797 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 659.65 19.19 5.28 2.64 42.08 0.86 -0.29 -4.32 15.51 -15.85 3.21 1.64 0.04 2.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1434.923 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 71 128 175 267 82 232 127 255 115 23 49 105 194 11 22 134 231 147 91 29 207 78 162 116 247 221 86 235 215 94 209 225 174 30 87 126 183 230 58 53 130 250 101 143 179 206 256 85 216 166 135 237 24 253 265 46 245 204 14 99 191 62 197 93 224 55 123 173 21 42 220 219 234 189 20 165 84 106 184 50 202 39 32 138 158 81 150 61 44 118 145 113 252 119 90 37 270 68 149 172 72 121 144 43 54 112 111 218 96 182 57 176 161 214 4 79 67 228 213 95 25 187 97 133 7 246 10 200 254 168 5 260 269 170 19 104 137 80 139 268 258 210 107 240 17 155 223 259 89 264 132 15 199 33 74 177 114 59 167 131 153 9 122 103 159 48 185 266 188 238 64 13 76 212 35 56 208 243 146 129 227 109 102 26 257 108 181 18 203 148 75 69 169 195 171 262 251 41 38 124 63 196 164 40 120 242 31 211 70 34 157 180 8 217 156 73 66 261 3 92 140 125 83 163 60 47 154 233 198 142 98 249 100 36 45 160 141 222 16 236 248 178 241 263 193 52 151 244 12 152 136 239 6 190 65 51 77 117 226 28 201 205 110 229 88 2 192 27 186 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.19 10 -0.42 11 -0.23 12 0.3 17 0.57 18 0.36 19 0.44 2 -0.57 20 0.57 21 -0.14 22 0.32 23 -0.15 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.56 29 0.46 3 -0.57 30 0.05 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.19 4 -0.36 45 0.37 5 -0.36 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 -0.66 8 0.58 9 -0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 9 11 29 cation 5 12 13 14 15 16 rings 5 4 5 25 26 28 rings 5 8 9 10 11 29 rings 6 21 23 24 25 26 27 rings 6 30 31 32 33 34 35 rings 35 0 0 0 0 0 0 0 1 2