67680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 9 9 9 9 9 8 6 6 6 6 6 6 6 6 1 1 1 1 1 2 3 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 14 14 14 15 15 15 13 19 10 11 14 10 12 15 16 13 17 13 18 1 1 1 1 1 1 1 1 2 1 1 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 -2.3482 -3.2865 -3.2694 2.348 3.2869 3.269 0 -1.208 1.208 0 -1.2079 1.2081 0 -2.4996 2.4995 0 -2.1515 2.1479 -0.9202 -2.1074 -0.4796 -0.4674 -2.1075 -0.48 -0.4673 3.4493 -0.0043 -0.0042 -0.7016 1.3906 1.3907 2.0882 -0.7498 -0.7498 -1.7883 1.9312 1.9375 3.7646 0.0005 1.0839 -1.0905 -0.0002 -1.0837 1.0907 0.0002 0.0002 -0.0007 -0.0003 0.0002 -0.0005 0 0.0007 -0.0006 -0.0003 0.0006 -0.0007 0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001086000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.2571 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17689435309683647229 10130415 120 18334293171541615153 12553582 1 18410860957686696943 12716758 59 17907856202439527968 16945 1 18410855460128187782 17990270 104 18193836174515377115 20201158 50 18335977631692478107 20361792 2 18341893004355031549 20645477 70 18049151474309393367 20711985 344 18193266399764139417 20871998 184 18128255588564782660 20871998 22 18341618109289434022 21524375 3 17185593516460198713 2334 1 18410574019516983953 23552423 10 18122911103413668829 23557571 272 18200599094934837140 23559900 14 18196082258466212498 2748010 2 18411688894274426364 5902787 121 18261667194179610666 6338986 31 18339910567615505455 7364860 26 18053667155004261249 74978 22 18339361993434536447 81228 2 18265331694620627696 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 259.18 4.79 2.51 0.8 0 1.94 0 -3.03 0 0 0 0 -0.11 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 553.959 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 145.7 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 19 1 -0.34 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 1.16 15 1.16 16 0.15 17 0.15 18 0.15 19 0.45 2 -0.34 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.53 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 7 donor 6 8 9 10 11 12 13 rings 15 0 0 0 0 0 0 0 1 2