81462 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 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 8 29 9 30 10 31 13 32 14 33 7 11 12 8 9 10 15 16 17 18 19 20 13 21 22 14 23 24 25 26 27 28 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 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 1.821 2.582 1.8195 -2.9576 -2.9022 -0.1967 1.206 1.8846 1.2427 1.8707 -0.8795 -0.8696 -2.3285 -2.2922 1.5349 2.9547 0.7893 0.786 1.4865 2.9349 -0.4572 -0.8862 -0.9457 -0.3982 -2.8598 -2.5416 -2.1956 -3.1951 0.8822 2.9697 2.2869 -2.6818 -2.3336 1.4427 -0.1665 -1.1653 -2.4105 2.4344 -0.0059 -0.0335 1.2808 -0.1098 -1.2644 -1.2262 1.1735 -1.2146 1.2652 2.1897 1.2286 0.7467 -1.0162 -2.2343 -1.272 -2.1256 -1.3976 1.1855 2.1155 -0.6722 -1.0451 1.4523 0.6913 1.4462 0.7199 -1.9394 -2.6035 3.1948 1.6586 -2.2125 1.8734 -0.1476 -0.2853 0.2512 -0.194 0.2464 -1.7358 0.4548 -0.1659 -0.2829 0.2941 0.2455 -0.2511 0.0125 -2.24 -2.1355 0.1289 0.1874 0.2901 -1.2465 -1.3753 0.0076 -0.4728 1.3494 1.3268 0.2058 1.9106 -2.1195 2.2308 -1.0601 -0.0758 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00013E3600000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.8978 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.847 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 11196022233796260796 12932764 1 18337685160665809633 13538477 17 18186526492575802535 13898156 1 17822014211312273831 14252887 29 17768827694620347195 14648413 74 17846504720477637224 15219456 202 17846509161452456036 15775835 57 18189341177649686041 161256 15 18129112292859089855 16945 1 18126296250296381449 18186145 218 17844528799810134849 18380122 1 17915741092200783145 20082192 1 17489305317009991991 20511035 2 17914585381063290776 20711985 344 18339095855712310295 21501502 16 18336536170719449616 23419403 2 16675486431150527931 23526113 38 17559126375674443468 23552423 10 17821730528696343483 23557571 272 18199186381253915055 2748010 2 18272933847043164957 4369600 1 17756159134049349094 68419 9 17894919537352423637 8030462 33 18113905995681660231 81228 2 18337679715042930161 88987 49 18410293575495500117 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 253.79 4.15 2.2 1.52 1.9 0.11 0.27 -0.04 0.23 1.91 -0.3 -1.69 -0.07 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 485.047 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 155.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 4 3 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 0.28 11 0.27 12 0.27 13 0.28 14 0.28 2 -0.68 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.4 33 0.4 4 -0.68 5 -0.68 6 -0.81 7 0.27 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 cation 14 0 0 0 0 0 0 0 1 1