60145920 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 12 2 13 2 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 1.6831 1.6831 2.836 -3.9087 1.4706 -1.3191 0.7734 0.773 -0.6215 -0.6219 -2.7481 -1.1685 -1.1691 3.1444 -2.8718 2.8718 -0.0002 0 0.0003 -0.0002 -1.2078 1.2081 -1.2081 1.2079 -0.0001 -2.149 2.1488 0.9224 0.0021 0.0008 0.0006 0.0007 -0.0013 -0.0002 -0.0018 -0.0003 -0.0013 0.0003 0.0003 -0.001 0.0011 0.0013 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395C10000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.1986 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18338234971987211909 12423570 1 10539247268026103412 13380535 76 18051970621621474132 13380536 305 18338804523537689980 14325111 11 18266740371306285985 14817 1 10944789745182134004 161256 15 18196372524671350398 16945 1 18410855464491700869 19021347 4 17906168812636036136 193761 8 17762338016109828608 20201158 50 18334858303370318163 20511035 2 17898579932041926634 20588541 1 18334299759789572338 20645477 70 18409160022648318335 20871998 22 18053947242722645454 21040471 1 17978510067815642372 2334 1 17978511167216188544 23552423 10 18340484560161907871 241688 4 17905892478761481360 2748010 2 18048323528471826654 7364860 26 18411699885132140288 81228 2 17402045595980571136 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 227.41 4.06 3.08 0.63 4.16 0 0 0 0 -3.08 0 -0.05 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 449.317 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 140.4 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 2 1 2