4517816 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 16 16 9 8 7 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 22 22 23 7 13 15 23 21 14 8 14 30 7 9 10 24 25 11 12 11 26 12 27 28 29 16 17 15 18 19 31 20 32 22 33 21 34 21 35 23 36 37 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 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 -3.0544 6.9216 -8.6894 4.0639 3.42 -0.7452 -2.2297 2.0314 0.0175 -0.1198 1.4058 1.2686 -4.7378 4.3496 5.7595 -5.1794 -5.6565 6.2504 -6.5092 -6.9864 -7.4127 7.6685 8.1639 -2.6092 -2.4938 -0.4587 -0.7026 1.9212 1.7425 3.7888 -4.5 -5.3454 5.6668 -6.8423 -7.6902 8.294 9.1959 -0.4034 1.3115 0.3881 1.7152 -0.4339 -0.1158 -0.0025 -0.3281 0.9907 -1.3285 0.8845 -1.4347 -0.1672 0.5601 0.1374 1.0814 -1.2246 -1.1016 1.2683 -1.0376 0.2089 -1.1077 0.1396 -0.6713 1.0141 1.9405 -2.1985 1.7866 -2.386 -1.349 1.9283 -2.2049 -1.9778 2.2392 -1.8622 -1.9821 0.4189 -1.0577 0.2269 0.5421 -0.4832 0.174 0.4244 0.5131 0.2575 0.0511 0.7144 -0.0324 0.631 -0.5801 -0.1815 -0.1329 -0.1174 -0.6573 -0.3451 0.2599 -0.28 0.1786 -0.2078 0.1024 1.2953 0.8257 -0.1785 1.0055 -0.3286 0.8595 0.4221 -0.0555 -1.0115 -0.596 0.6146 -0.3427 -0.3326 0.2611 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0044EFB800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.0762 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13406795531811003795 10050765 1 18049722919195844912 10066227 49 17845660244609603446 10299344 5 18413388739456293679 106641 1 7781510413067135822 10730089 173 18272651234438217009 11135926 11 18409156706496099495 11315181 36 17561085817802703131 11408170 108 17631739245720661358 11719270 70 17632859711818264454 12082328 90 18272650147695258487 12236239 1 18272650155652151084 13533116 47 17313373480084759058 13885169 127 18272089374900086681 14123256 10 17967532367645819143 14251752 14 17917710197177310047 14251764 18 17675919893753435930 14251764 46 18410012139015200387 14849402 71 18262802998434707229 14933364 13 18412825793861162549 15183329 4 18113330912329459914 15301273 46 9583520910587105614 15419008 47 16298098800365352261 15849732 13 18344145903595981268 17093844 174 13758356674944757079 18006028 8 12247680473941933211 18681886 176 18201992266160978739 20157964 124 18411700994178052326 20238998 120 13686299075652423322 20621476 8 18334011679427239861 21095086 128 18410853279028996407 21150785 3 18343865515251348882 21267235 1 18408887330061946437 21315763 28 18341611538153098957 22224240 67 17095241431872927611 23035841 295 18131912667602927655 232437 2 18413389848481132415 23559900 14 18338510963124414824 249057 3 16630240389738809432 335352 9 18260270763647843174 33684 2 18409729555952797195 4073 2 18114466763665426434 4325135 7 18334294262732366231 4339292 15 16271352133297790567 5283156 175 17704075075490362870 5758199 1 18113899355751839835 59682541 35 14634876361812152829 59755656 215 17894911807049997066 59755656 520 17821723966160817531 67123 10 18413670227423375116 8209 1 18410855460128161792 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 462.9 27.05 1.43 0.81 2.84 0.04 0.04 1.29 1.02 -0.43 -0.01 0.34 -0.09 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 975.228 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 17 14 12 11 23 15 7 18 16 8 10 5 9 21 6 13 2 25 4 24 3 20 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.33 10 -0.15 11 -0.15 12 -0.15 13 0.1 14 0.71 15 -0.05 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 0.19 22 -0.15 23 -0.11 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.55 6 -0.14 7 0.37 8 0.12 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 4 acceptor 1 5 donor 5 2 15 18 22 23 rings 6 13 16 17 19 20 21 rings 6 6 8 9 10 11 12 rings 23 0 0 0 0 0 0 0 1 2