10836 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 2 8 18 3 5 12 4 13 14 6 7 15 16 17 9 19 10 20 21 22 23 11 24 11 25 26 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 5 3 12 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 25 26 -3.2594 -1.8554 -0.9478 0.5243 -1.5928 1.129 1.2439 -3.5611 2.489 2.6039 3.2264 -1.6793 -1.1574 -1.1325 -0.6049 -1.6621 -2.3206 -3.8534 0.5629 0.7714 -4.6498 -3.218 -3.1721 2.9737 3.1784 4.2853 0.1452 0.2856 -0.2401 -0.1763 1.7557 -1.2584 0.9629 -1.2371 -1.1997 1.0217 -0.0596 -0.295 -1.2882 0.3172 1.897 2.3868 2.1299 0.4416 -2.1496 1.8091 -1.3618 -1.5083 -1.9462 -2.0413 1.909 -0.0138 -0.0484 -0.4459 0.6811 0.3513 -0.7726 -0.2684 0.6746 0.284 -0.5727 0.3702 -0.2534 -1.3614 0.9244 1.6104 -1.2217 0.1204 -1.5024 -0.8229 -0.5239 1.1649 0.302 1.2869 -0.4546 -1.0589 0.6198 -0.4903 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002A5400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 21.5113 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 18410568474809098377 12897270 3 18409443670187065861 12932764 1 18115028498168930739 14325111 11 18412825797871156857 14993402 34 14779266418914809330 15219456 202 18412541002911210521 15310529 11 18343015562729838527 15775835 57 18131350860021019500 16945 1 18131340912987447044 17844478 74 18410015442145783393 18175812 5 18411136956959562759 19973954 147 18337388240702281588 20201158 50 18412545396647053547 20645477 70 18131347462892059079 21293036 1 18343591750278868244 21501502 16 18190459367973843584 22802520 49 18267299824787186916 23402539 116 17968085447748661022 23402655 69 18272084976864099237 5084963 1 18409451379627085864 57812782 119 18408880733050007054 8030462 33 17167861920119184273 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 221.39 5.63 1.52 0.84 2.2 0.17 0 -0.97 0.24 0.16 0.21 -0.01 0.09 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 443.145 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 5 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.9 10 -0.15 11 -0.15 18 0.36 19 0.15 2 0.27 20 0.15 24 0.15 25 0.15 26 0.15 3 0.14 4 -0.14 6 -0.15 7 -0.15 8 0.27 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 cation 1 1 donor 6 4 6 7 9 10 11 rings 11 1 1 0 0 0 0 0 1 1