308099 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 5 8 11 24 11 5 6 13 7 9 8 11 12 10 14 15 16 17 18 19 20 21 22 23 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 1 4 7 9 3 1 6 4 8 11 12 3 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 -0.8603 3.3351 2.1659 -0.1742 -1.369 0.9981 -2.4009 0.8843 -1.9561 -2.8199 2.1971 1.0583 -0.2352 -3.2944 -1.9958 1.1377 1.5165 -1.2752 -2.1458 -2.905 -3.3543 -1.9789 -3.5123 4.1352 1.9319 0.2026 -1.6991 -0.5363 0.3189 0.3231 -0.3331 1.4702 0.5364 -1.6947 -0.52 0.6796 -1.2103 0.2978 -0.4581 1.1686 2.3182 1.1073 -0.4076 1.0842 -1.6322 -2.385 -2.1543 -0.3339 0.5628 -0.2116 0.2493 -0.1857 -0.1372 -0.3559 0.7832 0.6363 -1.5358 0.2649 -0.0705 -1.392 -0.9477 0.8767 1.7966 1.6585 0.3567 -2.1795 -2.0583 -1.4915 -0.6871 0.1526 0.9796 -0.0263 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004B38300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.1176 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.576 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18343015609979760144 12423570 1 15157331628030886373 12932764 1 17241334547241660546 13024252 1 13768224748094900301 13839132 238 11599462303170496915 14128692 85 18188219800227036925 16945 1 18413384337093807104 20201158 50 18334576875427342211 20645464 45 11815627397292762399 20653085 51 16661775349395972781 20653091 64 18200321050972312392 20711985 344 17385988590747234341 21061003 4 18342462589943442769 21524375 3 17122827921064119401 23552423 10 18334300885060415404 2748010 2 18269824458082303557 29004967 10 18413108363917331792 3248919 1 18265325127963291326 3312278 4 18410014316695494848 369184 2 18338798901219660681 5084963 1 17968099741336466533 528862 383 17983859166199332561 8030462 33 18270113509671182524 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 213.5 4.26 1.81 0.99 1.38 0.17 -0.28 -1.89 0.03 -0.3 0.43 -0.58 0.19 0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 410.015 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 132.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 17 6 20 9 16 4 21 3 10 8 13 14 11 18 5 22 12 15 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.46 11 0.66 13 0.36 2 -0.65 24 0.5 3 -0.57 4 -0.9 5 0.5 6 0.33 8 0.23 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 7 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 11 anion 5 1 4 5 6 8 rings 11 2 0 2 0 0 0 0 1 1