15531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 8 7 6 6 6 6 6 6 6 1 1 1 1 2 3 3 4 5 5 6 6 6 7 8 9 10 7 8 5 14 11 7 8 9 10 11 9 10 12 13 1 1 1 1 3 2 1 2 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1.682 1.6843 2.8363 -3.9099 1.4709 -1.319 0.773 0.7737 -0.6219 -0.6213 -2.748 -1.1693 -1.1681 3.1441 -2.8723 2.8715 0.0002 0.001 -0.0006 0.0002 -1.2084 1.2077 -1.2079 1.2079 0.0007 -2.1486 2.149 0.923 0.0001 0.0001 -0.0003 0 0.0001 -0.0001 0.0001 0.0001 0 -0.0001 0 -0.0001 -0.0002 -0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003CAB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.2087 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18338233872475584135 12423570 1 8281482629535242652 13380535 76 18051970621621474132 13380536 305 18338804523537689980 14325111 11 18266740371311554245 14817 1 17117771245601760566 161256 15 18196372524671350398 16945 1 18410856564003328645 19021347 4 17906168812636036136 193761 8 17834395614442749828 20201158 50 18334858303370311667 20511035 2 17898579932041926634 20588541 1 18334299759789572338 20645477 70 18409160022648318343 20871998 22 18053947242722645462 21040471 1 17978228592838931712 2334 1 17978511167216188544 23552423 10 18340484560167182623 241688 4 17905892478761481360 2748010 2 18048323528471826654 7364860 26 18411699885132140288 81228 2 17402045595980571136 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 227.41 4.06 3.08 0.63 4.16 0 0 -0.01 0 -3.08 0 -0.05 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 449.328 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 140.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 14 1 -0.11 10 -0.15 11 0.48 12 0.15 13 0.15 14 0.45 2 -0.11 3 -0.53 4 -0.56 5 0.08 6 0.07 7 0.11 8 0.11 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 hydrophobe 1 2 hydrophobe 1 3 donor 1 4 acceptor 6 5 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 2