59139268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 4 6 7 9 5 10 11 8 12 13 14 15 16 17 18 19 20 21 1 1 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 20 21 -3.8935 0.8405 2.0738 -0.2677 -1.5515 2.4342 3.1462 -2.782 1.9853 -0.2206 -0.2654 -1.5383 -1.6094 2.4104 3.4342 1.7332 3.2707 4.1102 2.8568 -2.7847 -2.853 0.1725 0.4198 -0.02 -0.2039 0.3092 -1.3734 1.023 -0.3271 -0.114 -1.2911 0.038 0.1192 1.4003 -1.3388 -1.6873 -2.1546 1.1807 0.7274 1.9891 -1.4122 -0.107 -0.2438 -0.256 0.2968 0.3781 -0.2588 -0.2966 0.0219 0.3584 1.3871 0.2617 1.4476 -1.339 -0.1635 -1.3915 0.0197 0.0113 -1.0551 0.447 0.4495 0.2193 1.4277 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 038664C400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 8.1194 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18333448759380463809 12932764 1 17203600489002400289 14325111 11 18410575089232437299 14390081 3 17967529064884689637 20645477 70 18341047415610653367 29004967 10 18409169913408998008 3248919 1 18411698781367775947 5460574 1 9439406825974894969 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 151.49 6.09 1.04 0.67 3.56 0.21 0.03 -0.41 -0.21 -1 -0.07 0 0.02 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 267.302 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 100.5 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 2 30 25 3 5 24 27 9 13 26 23 22 28 10 7 12 29 17 1 8 4 21 16 11 20 6 19 18 14 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.34 2 -0.56 3 0.28 4 0.28 8 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 2 acceptor 3 3 6 7 hydrophobe 8 0 0 0 0 0 0 0 1 1