145858 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 8 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 2 2 2 3 3 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 3 4 4 6 8 5 7 9 10 11 7 17 18 12 19 13 20 14 21 15 22 13 23 24 16 25 16 26 27 2 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 -0.3402 -2.2461 0.4643 -1.7282 1.9333 -1.3136 0.0057 -3.6302 -2.588 2.7843 2.4472 -4.4882 -3.9679 4.1615 3.8244 4.6817 -1.7094 0.6968 -4.0531 -2.1823 2.4189 1.7899 -5.5638 -4.6382 4.8289 4.2295 5.7539 0.7538 -0.7703 -0.2638 0.5175 -0.0301 -1.8773 -1.6658 -0.9638 1.6048 -1.0328 1.1901 0.1257 1.4081 -0.8134 1.4095 0.4078 -2.8738 -2.4816 -1.9559 2.6028 -1.9837 1.9775 -0.0256 2.2536 -1.59 2.3603 0.5793 0.0986 -0.1028 -0.0371 0.0729 -0.0066 -0.2741 -0.2488 -0.1183 0.2316 0.4488 -0.4354 0.042 0.2162 0.4753 -0.4088 0.0465 -0.4373 -0.411 -0.2549 0.3683 0.8239 -0.7942 0.0298 0.3402 0.8374 -0.7427 0.069 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000239C200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 48.5778 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.253 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18341322340682914623 10616163 171 18340207495932604534 11132069 177 18342174449251192081 12107183 9 17687459070671003104 12236239 1 18259702306733951882 12251169 10 18335419062842718326 12390115 104 17987536826894996169 12403814 3 18113615677673242477 13167823 11 18407758136036507098 13380535 76 18413390916936465751 13675066 3 18272647952603187482 14144814 61 18409166614889906346 14897335 6 18411982455383715654 15042514 8 18268151044804474111 15196674 1 18410856559639796071 15342168 16 16879081938962958004 15442244 35 18337106749057066866 15536298 74 18271527490130352798 15669948 3 18272083958730159238 15775835 57 18408888433931682536 17802600 8 18411414020646462896 1813 80 17168989977012713238 18186145 218 17967527969826304246 18522853 276 18412824694122804960 19050596 39 18407476669723376200 200 152 18342449357702890319 20279233 1 16271929324428795454 20300324 65 18059571421313923229 20510252 161 18202006503729723097 20645477 56 18342738550414208216 20645477 70 18409729522047194206 21267235 1 18409456890286573282 21524375 3 18412544288740682959 21652331 79 18407760347812925589 23366157 5 18118130160204987094 23402539 116 18272925029570148133 23402655 69 18410013260613633516 23463225 33 18408602530827891414 23559900 14 18130793313637772454 3545911 37 18411421713328191132 42 15 18186801366077054850 4214541 1 18410011030955959456 474 4 17532095080296474756 474229 33 18412265060512117407 4990 188 17988934353233377662 5104073 3 18409166623253027504 573450 72 18410283709834386490 6430166 295 18411416194026216396 69090 78 18411979165312192350 7364860 26 18127131874933995862 77779 3 18408887343110105706 9709674 26 18413395345032170654 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 323.4 9.34 1.78 0.68 2.22 0.11 0 -2.13 -0.5 -0.45 0.09 0.13 0.01 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 717.968 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 171.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.87 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 0.03 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 0.85 4 0.92 5 0.09 6 -0.18 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 6 1 2 3 4 6 7 rings 6 2 4 8 9 12 13 rings 6 5 10 11 14 15 16 rings 16 0 0 0 0 0 0 0 1 1