213056 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 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 23 12 13 24 13 9 21 22 7 8 9 14 8 10 15 12 16 11 13 11 17 18 19 20 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 8 9 14 1 1 7 6 10 8 15 2 1 8 6 12 7 16 2 1 9 5 11 6 13 2 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 -3.6747 -3.0919 3.4677 2.2011 1.2512 -0.1903 -0.6537 -1.4775 1.1325 0.3603 1.1914 -2.8093 2.2933 -0.2567 -1.0104 -1.4438 0.9996 -0.1134 0.7073 2.1973 0.5198 1.1124 -4.5588 4.2394 0.2402 -1.2323 -0.1257 -1.5651 -0.15 -0.4146 0.5657 0.3449 0.0652 1.6703 1.5622 -0.3151 -0.6456 -1.4764 0.2071 1.1406 1.5076 2.652 2.1717 1.9708 0.3595 -1.1358 -0.1831 -0.5758 -0.9719 0.6676 -0.29 0.943 -1.9251 0.0481 1.0759 -0.1635 -0.4912 1.1717 -0.1191 -0.0888 0.1434 0.2416 2.0301 -0.9052 2.0466 1.2647 -0.8942 0.0209 -2.4193 -2.1449 -0.9342 0.1154 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003404000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.6838 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.783 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18272371958231405169 10219947 1 17346596387231479700 10857977 72 17275099501010494867 11769659 78 18114454600254519523 12138202 97 14201984357395571338 12423570 1 10861920198105248820 12932764 1 18336271249032085127 13571099 22 18334852775483631507 13705890 14 17458064871670928482 14128692 85 18259989262131312210 14993402 34 17632574985208035580 16945 1 18259707787270594168 20201158 50 18272652342107204335 20645477 70 18129940199930752495 20653085 51 15936702501285772029 20653091 64 18342466983695045152 20711985 327 16630526254092956073 20711985 344 17841734922934960921 21028194 46 8358251549145956335 21524375 3 16979824828933396921 23419403 2 13459053111834384629 3248919 1 17346606309017448543 5084963 1 17458064876176736301 528886 8 16877940529391028123 81228 2 17700711570378643313 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 239.08 4.74 1.39 1.19 2.46 0.62 0.18 -1.68 0.24 -0.41 -0.29 -0.15 -0.21 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 506.904 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 135.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 2 6 7 3 1 5 4 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.65 10 0.09 12 0.72 13 0.66 14 0.1 15 0.1 16 0.1 2 -0.57 21 0.36 22 0.36 23 0.5 24 0.5 3 -0.65 4 -0.57 5 -0.99 6 -0.19 7 -0.19 8 -0.1 9 0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 2 12 anion 3 3 4 13 anion 6 6 7 8 9 10 11 rings 13 4 4 0 0 0 0 0 1 1