3744 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 9 10 10 11 11 12 12 13 14 25 14 7 8 20 5 6 8 7 10 9 15 16 11 17 14 18 19 12 21 13 22 13 23 24 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 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 -4.5293 -4.069 1.7219 -0.0537 1.0621 -1.4364 2.1632 0.3833 -2.3215 1.2416 3.44 2.5129 3.5939 -3.7091 -1.9068 -1.4157 -0.1362 -1.8776 -2.4071 2.3026 0.4096 4.2822 2.6571 4.5727 -5.4301 0.5921 0.4409 -2.0073 -0.7824 0.0893 -0.3922 -0.7043 -2.0644 -0.0688 1.4816 -0.1731 2.0271 1.2106 0.351 -1.1985 0.4738 -3.0126 0.748 -0.9521 -2.8054 2.1328 -0.8079 3.1004 1.6555 0.8511 -1.1733 1.0458 -0.1918 0.3318 0.1908 0.6748 -0.1376 0.0901 -0.5422 0.3115 -0.352 0.0998 -0.2268 -0.121 1.2542 1.3494 0.0928 -1.1223 -1.1851 -0.4086 0.564 -0.6064 0.1913 -0.387 -0.8837 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000EA000000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.8394 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.67 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18333731312626041853 10980938 120 18411979143837173943 11031198 65 18408891736661345502 11471102 20 18411135822903586668 11543360 7 15841551928616706912 12251169 10 10881402032352502425 12654215 9 18408604755990176884 12730499 353 18333734602924574531 13380535 76 18410011069748016722 13705890 14 13686300192459307432 13922767 16 18410289220625489280 14251717 144 18413385419251349551 14415576 193 18408605859395994965 14897335 6 18341046410387494922 14911166 2 18341061769855021574 15219456 202 18261118495128014003 15279308 100 18265622168086216068 15442244 35 17981894042456866833 15775835 57 18341896328585917581 16945 1 18341626923031817434 18186145 218 18341899601329878397 20606313 2 18410854347979623484 20645477 70 18339355254588976095 21499 59 18411980303631402719 21524375 3 18336823212005625602 21639500 275 18412536626471417725 22289505 5 18264758875259634901 231179 274 18040427793733747053 23402539 116 18272363217994121644 23402655 69 18342736304193902301 23557571 272 17458070361372147813 25 1 18410858771679893810 2748010 2 18052834816692102106 276578 36 16443058400591581688 3060560 45 18343018874339891950 4047638 21 18333453148805274960 4072396 5 18336812123117265074 77492 1 17560806489761150523 81228 2 17470157523860087363 81539 233 18259703402167143498 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 271.39 7.29 1.87 0.83 7.3 0.35 -0.02 -3.07 -1.16 -1.49 0.03 0.61 -0.08 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 584.131 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 150.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 4 3 6 5 15 9 14 1 7 12 8 13 10 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.66 17 0.15 2 -0.57 20 0.27 21 0.15 22 0.15 23 0.15 24 0.15 25 0.5 3 0.03 4 -0.18 6 0.18 7 -0.15 8 -0.3 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 1 2 14 anion 5 3 4 5 7 8 rings 6 5 7 10 11 12 13 rings 14 0 0 0 0 0 0 0 1 1