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-0.9852 -2.3191 -3.7323 -3.4517 -2.0488 -1.9105 1.1853 1.3401 -0.0151 1.4117 -0.1632 -5.5241 -5.5441 -6.3757 -3.1973 -2.6379 3.0509 3.1161 5.4242 5.5047 -2.451 -3.752 -1.652 -2.8732 5.7171 9.0728 6.4257 9.783 8.4602 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6F01900000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 165.8571 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 65.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 13574465235735923401 11331351 85 15882556015861912800 11434127 23 15172381413001862868 12128747 34 15603324025987567498 13761468 95 15821754101077948677 13782708 43 15604175146365493058 16067689 134 15681303443292162313 19301676 85 15091879620906519070 19311894 1 15667785111253028183 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 856.23 19.51 9.72 1.84 57.58 1.94 -0.18 -6.72 -9.92 -18.03 2.04 -0.32 -0.51 2.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1848.589 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 465.3 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 2 47 110 86 90 98 75 10 83 58 99 113 22 69 50 101 96 1 81 103 45 14 89 84 36 79 48 60 104 62 87 59 71 4 91 97 12 95 108 105 39 28 100 19 17 38 82 54 25 55 107 18 15 13 30 51 37 40 88 29 115 63 41 109 3 70 21 35 26 85 32 53 46 57 6 44 16 24 52 23 76 77 7 11 93 61 106 42 80 68 114 94 102 8 5 66 27 72 33 92 65 74 20 67 78 31 73 9 49 64 34 112 56 43 111 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings 44 3 3 0 0 0 0 0 1 2