57917232 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 2 -1 4 1 5 1 13 -1 1 1 2 3 4 5 5 6 6 6 7 8 9 9 10 11 12 12 12 7 19 4 4 8 10 13 7 9 12 8 11 10 14 11 15 16 17 18 1 1 1 2 1 1 3 1 2 1 2 1 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 2.0966 2.4985 2.4971 1.9943 -2.8296 -0.2858 0.8845 0.8124 -1.5281 -1.6004 -0.4301 -0.2299 -3.8796 -2.4449 -0.4925 0.2938 0.2902 -1.2296 2.8208 1.5871 -1.5608 -1.5616 -1.2243 -0.9351 1.7188 0.9597 -0.4334 1.0848 -0.3083 -1.0672 3.211 -1.4706 1.6696 -2.1535 3.572 3.5721 3.6586 0.941 0.0001 -1.0973 1.0979 0.0002 -0.0004 0.0003 0.0001 -0.0004 -0.0001 -0.0006 -0.0007 0.0003 0.0006 0 -0.0008 0.8916 -0.8932 0.0024 -0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0373BF3000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.1804 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.453 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17905605862867426117 12423570 1 13152674648005684460 12716758 59 17621036456630096222 13140716 1 18339077086520623745 13380536 305 17833557073412546405 14817 1 14402628861017324565 161256 15 18412830204702956804 16945 1 18050567339715088417 193761 8 18410856516711845732 20588541 1 18118405283082555845 20645476 183 17252612087494136414 20645477 70 18267298919314322839 20871998 184 18129372700958118134 20871998 22 18341898471701056846 21040471 1 16969422400983538849 21501502 16 18410015407522554273 21501925 9 18338785793148453955 2334 1 18410574006927201825 23552423 10 18260555514888190908 23559900 14 17335340434166363614 241688 4 18338238167590878625 2748010 2 18411410700858211365 3071541 236 17758383081158485713 3071541 250 18338812185632518277 528862 383 18267017447956819807 7364860 26 18126287673357506609 81228 2 18123748656296082393 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 239.96 4.24 2.8 0.73 3.32 2.06 0 -3.16 0 -0.98 0 -0.32 -0.24 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 503.568 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 136.2 Conformer RMSD 7 2012.02.08 0.4 Diverse Conformer ID List 6 2012.02.08 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.53 10 0.14 11 -0.15 12 0.14 13 -0.37 14 0.15 15 0.15 19 0.45 2 -0.52 3 -0.52 4 0.91 5 0.23 6 -0.14 7 0.08 8 0.13 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 acceptor 1 2 anion 1 3 acceptor 6 6 7 8 9 10 11 rings 13 0 0 0 0 0 0 0 1 4