6293 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 11 12 12 13 13 14 14 15 16 17 17 18 11 25 9 10 15 26 6 9 11 10 12 8 9 13 10 14 15 16 19 17 20 18 21 16 22 18 23 24 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 2 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 25 26 2.4966 -0.0578 -0.8533 4.5936 0.9241 0.7088 -1.5915 -1.8068 -0.2182 -0.6646 2.2308 1.8002 -2.6829 -3.1134 3.3154 3.1005 -3.9833 -4.1981 1.6592 -2.5439 -3.3075 3.9427 -4.8296 -5.2116 1.6774 4.5594 2.1721 2.4815 -2.8032 0.4292 0.3308 -1.049 0.7233 -0.6564 1.2674 -1.593 0.8335 -1.926 1.6003 -1.1592 -0.044 -1.4208 1.0951 -0.2818 -3.0034 2.678 -2.2284 -2.1077 1.776 -0.6725 2.6888 1.4015 0.0012 -0.0018 0.0002 0.0014 -0.0005 -0.0007 -0.0004 -0.0002 -0.0007 -0.0002 0 -0.0006 0.0001 0.0004 0.0002 -0.0002 0.0009 0.001 -0.0007 0 0.0006 0.0002 0.0013 0.0016 0.0041 0.0017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000189500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.1458 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.568 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16681473985820493091 10608611 8 18410008836322707693 10616163 171 18340208603986460279 10967382 1 18410573972277124742 11132069 177 18412257320363390929 11471102 20 18410570652267437582 12011746 2 18411421687463448718 13140716 1 18050286165338440690 13221675 6 18410573980909419774 13380535 76 18411700988928601654 13897977 150 18410571752037580069 14790565 3 18338248119041230788 15196674 1 18410856521006306343 15230672 131 13074354399853694571 15309172 13 18411709781164207883 15442244 35 18194964037180199442 15536298 74 18343021051830099822 16945 1 18266458904676695943 18186145 218 18342181007687339157 193761 8 17978229692434708679 19591789 44 18410294717988897411 200 152 18131060537949710269 20510252 161 18272089348914050921 21249577 43 18410012122056883783 21267235 1 18410865368691923991 21501502 16 18339358698640758551 221490 88 18336554888197741322 2334 1 18410855464713272931 23402539 116 18343292678235791494 23402655 69 18342171125199823253 23463225 33 18408885109526664693 23559900 14 18342737374110231214 2748010 2 18410294683707832199 335352 9 17978228257920906999 34934 24 18410848858816370258 474 4 17169278229078422236 5104073 3 18410293566757879746 528886 8 18411132515609957307 537710 114 18410579478488709685 53812653 166 18341891891837266944 54173680 148 18120938566589954723 69090 78 18413103974524208103 7364860 26 18342455950266835808 8809292 202 18261395601948963291 9709674 26 18412268349787263702 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 346.95 6.93 2.45 0.6 0.14 0.17 0 -0.77 0 -0.18 0 0.03 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 790.236 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 178.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.53 10 0.4 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 3 -0.57 4 -0.53 5 0.09 6 0.09 7 0.09 8 0.09 9 0.4 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 6 5 6 11 12 15 16 rings 6 5 6 7 8 9 10 rings 6 7 8 13 14 17 18 rings 18 0 0 0 0 0 0 0 1 16