60750 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 27 28 29 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 15 17 17 11 11 12 13 10 24 14 26 16 13 15 16 16 18 18 28 29 11 12 19 13 14 20 21 22 23 17 25 18 27 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 10 4 11 12 19 1 1 12 3 10 14 20 1 1 13 3 7 11 21 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 27 28 29 0.3741 1.9988 1.2815 3.1405 3.1302 -1.9612 -0.8267 -3.2222 -4.5084 2.017 1.1982 2.4219 0.4686 2.7793 -0.9175 -2.0072 -2.0758 -3.291 1.4159 3.256 0.3767 1.9529 3.6371 3.6425 -0.0197 2.3636 -2.1547 -4.5944 -5.3637 -1.9974 -2.2753 0.5879 -0.8398 2.7224 -1.9118 -0.1141 -0.3501 1.2528 -0.2991 -1.3521 0.5731 -0.5673 1.9931 1.0775 -0.8479 1.5725 0.7757 0.2393 0.1341 -1.152 2.5196 2.003 -1.3718 1.6337 2.7043 2.5008 2.1225 0.7415 -1.0754 0.3506 1.1205 -1.5938 1.0081 1.3135 0.4154 0.254 -0.8345 -0.9314 -0.2323 0.2425 0.8391 -0.1568 -0.2868 0.693 -0.7186 -0.407 -1.6705 0.8053 1.7604 -0.6405 -0.8361 -0.9531 -0.5015 1.6063 -1.2685 -1.3501 -0.6447 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000ED4E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.7261 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.796 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18407758131799626905 107287 299 18202005472779264216 10871710 139 15886593740540686884 11132069 177 18187642565466057713 11543360 7 17774991423835383117 12423570 1 14976626462751420010 13134695 92 18048860915086195190 13764800 53 17603880983224250249 13897977 150 18409729569133260489 15219456 202 18410015459072445097 15490181 7 18340207509165354110 16945 1 18337682905612917338 18175812 5 18336270118928055294 18186145 218 18339079272901674077 20201158 50 18269275660267603735 20645477 70 18131350787085638517 21486144 27 18408882928073993477 21501502 16 18264775354758583051 21524375 3 18055630874714115808 21947302 44 18339073800643639233 22802520 49 18335994060126761403 23114952 82 18270696302400008860 23419403 2 16475501832190351446 23557571 272 18188782780445721785 23559900 14 18260830363052208150 2748010 2 18337685229089887044 3060560 45 18130222649374390278 3286 77 18118675530898600207 495365 180 18201140080119642441 6049 1 18263666067679714051 633830 44 18267292150472023845 7364860 26 18337102363668623938 77492 1 15769788947912987859 81228 2 17750250238951501883 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 317.46 5.99 2.34 1.16 3.37 0.18 0.08 2.72 0.95 -1.21 -0.25 -0.41 -0.16 1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 677.754 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 176.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 10 4 12 11 7 2 9 5 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.34 10 0.28 11 0.68 12 0.28 13 0.58 14 0.28 15 -0.04 16 0.84 17 -0.14 18 0.49 2 -0.34 24 0.4 25 0.15 26 0.4 27 0.15 28 0.4 29 0.4 3 -0.56 4 -0.68 5 -0.68 6 -0.57 7 -0.47 8 -0.66 9 -0.85 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 donor 1 9 donor 5 3 10 11 12 13 rings 6 7 8 15 16 17 18 rings 18 3 3 0 0 0 0 0 1 3