54554306 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 6 7 4 8 5 6 9 7 10 11 12 13 14 15 16 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 5 6 9 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 2.0626 -2.6325 0.5009 0.2593 -0.7515 1.5805 -2.0636 1.0442 -0.1639 -0.9493 -0.3393 2.344 1.4447 -2.7633 -1.9259 1.104 2.0559 0.3967 -1.2696 0.1959 0.9987 -0.0206 -1.0162 -0.701 -0.351 2.1639 0.4179 -1.7986 -1.4961 -0.0151 -1.4983 -1.0879 0.4409 2.9401 1.993 2.5335 -0.4142 0.5462 -0.5653 0.403 -0.1713 0.7261 -0.5606 0.0361 1.3159 0.5704 -1.0669 1.0982 1.4632 -0.9654 -1.3021 -0.7324 0.4114 0.8375 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03406EC200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.2995 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 12932741 1 17604141623319992831 16714656 1 18195526995660245262 20096714 4 18265049330775129397 20653091 64 18336259149687186971 21040471 1 17614841146752414300 23552423 10 18340760559055627959 23552449 11 18189597466842954739 24536 1 18196074745914316547 29004967 10 18260824865209226330 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 144.22 2.87 1.72 0.79 1.62 0.73 -0.03 -0.15 -0.11 -1.2 0.11 0.02 -0.04 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 260.266 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 93.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 35 29 60 59 66 57 20 33 44 64 65 67 46 8 58 45 43 36 7 53 54 27 10 47 32 63 56 51 25 6 52 15 61 39 12 18 14 37 26 49 17 21 62 28 42 13 68 5 50 30 48 24 22 4 41 23 3 40 55 16 2 11 9 31 34 19 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.34 2 -0.34 3 -0.56 4 0.28 6 0.34 7 0.34 8 0.28 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 acceptor 8 1 0 1 0 0 0 0 1 1