3102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 4 4 5 7 4 6 8 9 15 10 16 11 17 12 18 13 19 14 20 13 21 14 22 23 24 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 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 20 21 22 23 24 0.0295 -1.2788 1.305 -0.0038 -1.3098 1.2983 -2.471 2.4635 -2.533 2.5202 -3.6942 3.6854 -3.7251 3.7138 -0.6303 0.6188 -2.4747 2.4669 -2.5653 2.5503 -4.6228 4.6151 -4.6774 4.665 -2.3285 -0.3897 -0.368 -1.0889 1.0048 1.0073 -1.1137 -1.1091 1.6754 1.6802 -0.4432 -0.4363 0.9513 0.9583 1.6363 1.6258 -2.2005 -2.1945 2.7563 2.7608 -1.0067 -0.998 1.4729 1.4817 -0.0002 -0.0003 0 -0.0002 0 -0.0004 -0.0001 0.0004 0.0003 -0.0004 0.0001 0.0005 0.0003 0.0001 -0.5632 0.5762 -0.0017 0.0021 -0.1109 0.1133 -0.0062 0.0073 -0.0259 0.0272 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000C1E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 93.7725 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410571786144396621 10967382 1 18410575063209347942 10980938 120 18408885114212074146 11132069 177 18410288116534206905 11471102 20 18411133610858259756 13380535 76 18410573989457344715 14144814 61 18409448081102693616 14325111 11 18410856563950743520 14897335 6 18411978074443084278 15196674 1 18410856563934945253 15309172 13 18411708689947180499 15442244 35 18194682562398505234 15536298 74 18342739611392365164 15775835 57 18410859858180136037 16945 1 18194683666025654633 17802600 8 18410567392382218849 18186145 218 18272660021350317944 18522853 276 18341891892101199432 200 152 18130496492684708989 20510252 161 18343586260946940201 20645477 70 18342455889847481495 21267235 1 18410583880756393447 21501502 16 18410854364916815055 21524375 3 18410572889940357738 22854114 111 18335702728099808104 2334 1 18410575119023044645 23402539 116 18343010121011607844 23402655 69 18343017778848911564 23463225 33 18335419041272994700 23559900 14 18201999924562290960 25 1 18337953385362495814 2748010 2 18410014338038508077 335352 9 18050568443431857236 4028521 119 18261101951230507533 474 4 17096936982526115460 5104073 3 18410573980867040841 53812653 166 18413103957418081664 69090 78 18343578572807774055 7364860 26 18196935470018827903 9709674 26 18412269462305093190 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 282.24 6.92 1.9 0.61 0.07 0.15 0 -1.5 0 0 0 0 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 617.843 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 152.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 0.09 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 0.09 4 0.4 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 acceptor 6 2 5 7 9 11 13 rings 6 3 6 8 10 12 14 rings 14 0 0 0 0 0 0 0 1 1