12068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 -1 2 -1 5 1 6 1 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 13 5 6 5 6 8 9 10 17 18 11 12 11 13 12 13 14 15 16 1 1 2 2 1 1 1 1 1 2 1 1 2 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 -3.5131 3.5131 -2.4157 2.4158 -2.4379 2.4379 -0.0001 -1.208 1.208 -0.0001 0.0001 -1.208 1.2079 0 -2.1373 2.1373 0.8753 -0.8754 -0.2335 -0.2333 -2.1346 -2.1346 -0.8801 -0.8801 3.3326 -0.1702 -0.1702 1.9222 -0.8676 1.2247 1.2247 -1.9552 1.7903 1.7903 3.8391 3.839 -0.0006 -0.0009 -0.0004 0.0003 -0.0001 -0.0002 -0.0004 0.0004 0.0004 0.0003 0.0006 0.0003 0.0003 0.0005 0 0 0.0008 0.0008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002F2400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.7308 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.835 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17689717884156050973 14128692 85 18410861004962602516 14648413 74 18119527884734057745 16945 1 18410575084663208836 17990270 104 18192990645820874147 193761 8 18410573976578055360 20201158 50 18408038532839425715 20645477 70 17903907104961261055 20711985 365 18120935005929853190 20871998 184 18129377094756887910 20871998 22 18342466923597216254 21040471 1 17545882625090140612 23526114 1 18121781896002258757 23552423 10 18122627425129258863 241688 4 18410292480110307641 2748010 2 18411972572574426756 3071541 12 18122912189814171445 3071541 158 18260544571422596133 7364860 26 18124595546400363569 81228 2 18264776449896356352 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 229.11 4.23 2.68 0.56 0 1.62 0 -2.69 0 0 0 0 0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 484.691 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 129.9 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 18 1 -0.52 10 0.1 11 -0.15 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.4 18 0.4 2 -0.52 3 -0.52 4 -0.52 5 0.91 6 0.91 7 -0.9 8 0.13 9 0.13 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 1 anion 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 7 cation 1 7 donor 6 8 9 10 11 12 13 rings 13 0 0 0 0 0 0 0 1 1