4687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 11 12 12 12 13 13 13 9 10 7 11 12 9 10 13 8 10 14 8 11 8 9 15 16 17 18 19 20 21 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 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 -0.0879 -3.0368 2.0875 -1.6008 -0.7809 1.6534 0.7277 0.4972 -0.3023 -1.8931 2.6 2.8615 -2.7255 -0.9013 3.6637 2.6156 3.9268 2.6091 -3.6824 -2.5859 -2.7332 -2.3941 1.2726 -0.3123 -0.5969 1.658 1.8789 -0.1925 1.1559 -1.1846 0.8088 0.9614 -1.5302 -1.525 2.6655 1.158 -2.0937 -1.286 -2.1032 -1.016 -2.2522 -2.0647 -0.0195 -0.019 0.0008 0.0136 -0.0008 0.004 0.0013 0.003 -0.0022 -0.0027 0.0035 -0.0027 0.0206 -0.0064 0.0039 -0.9062 0.0025 0.8929 0.1557 0.8267 -0.9317 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000124F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.5134 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.561 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18266458711207904359 12423570 1 11952333942665843443 13380535 76 18266453390170751034 14325111 11 18410573998105158657 16945 1 18194402190954063400 193761 8 18338797939347394438 19973954 147 18410576218582002285 20588541 1 18193561051721418231 21040471 1 18338797926404645664 21501502 16 18410857684926495908 2334 1 18410574032448864901 23463225 33 18263643961720639066 23552423 10 18261394476783309694 23559900 14 18342748404018641140 241688 4 18408602543654842760 2748010 2 18410574002362994957 5084963 1 18202284727257960875 528886 8 18339074900076067857 63268167 104 18412549798988467200 66348 1 18266458698317753722 7364860 26 18342739663148367488 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.87 4.17 2.26 0.57 0.38 0.4 0 0.22 0 0.02 -0.01 -0.02 0.01 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 510.618 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 130.6 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 15 1 -0.57 10 0.69 11 0.04 12 0.26 13 0.3 14 0.37 15 0.15 2 -0.57 3 0.05 4 -0.42 5 -0.49 6 -0.57 7 -0.24 8 0.29 9 0.71 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 6 1 1 acceptor 1 2 acceptor 1 5 donor 3 3 6 11 cation 5 3 6 7 8 11 rings 6 4 5 7 8 9 10 rings 13 0 0 0 0 0 0 0 1 3