4033 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 7 8 4 5 6 7 9 10 8 11 12 13 14 15 16 17 18 19 1 1 1 1 1 1 1 1 1 1 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 3.9109 -3.9089 0.0006 1.2021 -1.2005 -0.0047 2.443 -2.4426 1.2406 1.1866 -1.1928 -1.2294 -0.843 -0.0279 0.8512 2.5704 2.4592 -2.4608 -2.5684 0.6408 0.6512 -0.236 0.4978 0.5033 -1.5697 -0.2359 -0.2516 0.6322 1.4983 1.49 0.6688 -2.1807 -1.5341 -2.1765 -1.2265 -0.3248 -0.3963 -1.2178 0.1519 0.1363 -0.2536 0.1422 0.1334 0.3463 -0.3426 -0.3139 1.2315 -0.3088 -0.347 1.2188 0.0006 1.4418 0.0403 0.094 -1.4334 -1.3987 0.176 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000FC100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.4375 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 17749111071426353909 11062470 55 17203328918331043924 12932764 1 16370714972058536605 14325111 11 18410011039498323878 14390081 3 18413106139272075809 20711985 327 8718825418176412787 21293036 1 18343582953579333884 23235685 24 18335415772665647937 366044 4 18409729573338648042 5460574 1 8214146252606604012 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 163.39 6.68 1.12 0.68 0.01 0.39 -0.01 -2.4 -0.1 -0.01 -0.12 0.01 0.02 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 273.66 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 112.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 16 4 12 10 8 13 15 9 11 5 3 6 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.29 2 -0.29 3 -0.81 4 0.27 5 0.27 6 0.27 7 0.29 8 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 1 3 cation 8 0 0 0 0 0 0 0 1 1