47651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 8 10 12 16 17 7 8 9 10 11 12 13 18 14 15 19 16 16 20 17 21 17 22 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 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 0.5988 -0.961 3.7434 4.9656 -5.4577 0.4842 -0.9626 1.314 1.0427 -1.7079 -1.6074 2.7 2.4286 -3.0979 -2.9975 3.2573 -3.7427 0.4141 -1.0438 2.8451 -3.6817 -3.4864 2.3977 -0.4937 2.045 -0.8858 0.1543 -0.2955 -0.19 0.8188 -1.5671 -0.267 -0.0066 0.6617 -1.7241 -0.1606 0.0998 -0.6096 0.0228 -2.4489 0.0563 -2.7227 -0.2202 0.2426 0.135 2.5532 0.1228 -0.1893 -0.319 -0.1649 -0.1671 -0.0343 -0.3006 1.0095 -1.3903 -0.0394 -0.3058 0.9629 -1.437 -0.1752 -0.2604 -0.4035 -2.3185 -0.4123 1.8791 -2.3972 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000BA2300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.8341 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18113626655435467034 11471102 20 18411418423309512940 12236239 1 17561363967667799687 124424 183 18040438780534344970 12500047 106 16732703856951474706 13140716 1 18340199817300842378 13538477 17 17131546236744441031 13581323 91 15502370136473396647 14115302 16 17418087754540899679 15219456 202 18114183072358392364 15375358 24 18040716999714829120 16945 1 18412547579133985718 1813 80 17772488802358545406 18186145 218 17749104469972085517 19049666 15 17822848667507286561 192875 21 17989489623685235480 200 152 18130785638029911335 20279233 1 17967538960304872787 20600515 1 16298947700883456029 20645476 183 17631728391635729279 20645477 70 18412825767996614982 21267235 1 18272377450993559702 21639500 275 18270111439317773060 23048698 100 18060422421248225992 23175994 123 18260836968532554996 23402539 116 18131064900924332983 23493267 7 17312822658876238264 23526113 38 17968378927153942914 23557571 272 17095521751508580855 23559900 14 17095528383624121202 23728640 28 15167988438594388939 2748010 2 18195536011503442406 474 4 18058444490436133968 5104073 3 18411699932466725011 69090 78 18186517722474591395 77492 1 17489591159963018551 8272917 22 18200881677818002999 9981440 41 16837662343627907848 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 359.2 8.76 1.72 1.41 2.31 0.81 -0.8 -0.13 1.43 -2.13 -0.02 1.2 -0.24 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 734.618 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 200.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.18 10 0.18 11 -0.15 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 0.18 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 8 0.18 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 6 6 8 9 12 13 16 rings 6 7 10 11 14 15 17 rings 17 0 0 0 0 0 0 0 1 1