27559 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 7 7 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 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 3 8 11 9 10 24 4 5 6 7 9 16 17 10 18 19 8 12 13 20 21 22 23 25 26 27 14 28 15 29 15 30 31 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 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 0.2931 -3.6276 -0.8455 -0.4894 -2.1904 -1.4415 0.9307 1.3897 -3.2248 -2.6477 0.3579 1.8735 2.7408 3.2281 3.6532 -2.521 -2.166 -0.9187 -1.7787 -4.127 -2.8898 -2.3327 -3.1664 -4.4989 -0.1225 -0.1641 1.389 1.5608 3.0925 3.955 4.7098 1.4557 -0.6598 0.7163 -0.6189 1.3405 -1.7529 -0.681 0.6309 0.6895 -1.6984 2.9007 -1.7298 0.9469 -1.4296 -0.1102 1.2708 2.4083 -2.7014 -1.7738 1.313 0.6951 -1.6108 -2.6614 -0.8851 3.1983 3.3308 3.254 -2.7653 1.9668 -2.2365 0.1017 0.0767 -0.1215 0.2579 0.2929 0.3861 0.4798 0.1253 -0.0089 -0.5358 -0.4632 -0.0232 0.0751 -0.1925 -0.1083 -0.2404 1.4304 0.1452 0.3073 1.524 -0.5007 -1.5807 -1.5105 -0.3788 -0.6036 -0.9589 0.8359 -0.0116 0.1762 -0.2997 -0.1481 -0.3828 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00006BA700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.6626 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.569 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18409726291751492757 10967382 1 18338517559418506762 11132069 177 18340199709277475672 11206711 2 18336552732108009847 11471102 20 18338230570046789935 116883 192 18126289636315868782 12032990 46 18410862044344895978 13140716 1 18338238167638273594 13380535 76 18409729538994870338 14144814 61 18411139116990593451 15196674 1 18410573976624962999 15442244 35 18194119612424238226 15536298 74 18343301470561184882 16945 1 18193843862322142691 18186145 218 18114460059168307311 193761 8 17833834150336964466 19591789 44 16468130237621873641 200 152 18059851761833971599 20201158 50 18410011056683753615 21267235 1 18410866446686627682 21501502 16 18411140212412930146 221490 88 18192155003919715739 22213442 358 18340485655193835015 2334 1 18410296938481415962 23402539 116 18270389499642223446 23402655 69 18410570648162510949 23463225 33 18410293584164666254 23552423 10 18193839468834329877 23559900 14 18341607054745338130 25 1 18115859707975205893 2748010 2 18411423950969235586 3071541 158 18261392303393071916 3312278 4 18410296925501542546 335352 9 17978510832240427358 34934 24 18410566280217589962 5104073 3 18410573985156785355 528886 8 18410570678306325202 63268167 104 18408604751521149441 7364860 26 18197777914942539264 81228 2 18265906756687486624 8809292 202 18261396710166778083 9709674 26 18411986862105051190 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 298.73 5.63 2.42 0.69 0.02 0.87 0 -1.47 -0.85 -0.15 0.04 -0.12 -0.03 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 650.013 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 162.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 0.05 10 0.27 11 0.26 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.9 24 0.36 28 0.15 29 0.15 3 -0.33 30 0.15 31 0.15 4 -0.18 5 0.18 6 0.18 8 -0.15 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 cation 1 2 cation 1 2 donor 5 1 3 4 7 8 rings 6 7 8 12 13 14 15 rings 7 2 3 4 5 6 9 10 rings 15 0 0 0 0 0 0 0 1 1