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0.5717 1.5893 1.7766 1.37 0.3835 -0.9378 -1.2606 2.0997 2.0198 -0.8454 0.6882 -0.8264 -1.3566 -2.0925 -1.9745 -3.186 -3.3347 -3.4922 -1.7546 -0.0621 -2.3722 -1.2885 -2.2467 -2.1858 0.6858 -0.4476 -0.2273 -1.3696 0.5752 1.6937 -0.763 1.9909 -0.8727 1.8719 0.4421 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395EC6C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.5343 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.845 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12166972 35 17458635462882710108 12422481 6 18202561770192262830 13811026 1 18411692210606013042 14117953 113 18340773624192830612 14394314 77 18412267272257335952 14840074 17 18201151066730134948 15001296 14 18408880759374108392 20764821 26 18337688472280890764 23559900 14 18412821391234958609 23569914 152 18122309503392787535 23576562 1 18113891689884154205 3680242 22 18335150773347450616 4144715 1 18042134317416135355 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 798.58 14.79 5.39 1.7 7.45 1.77 -0.83 -5.42 3.13 0.93 -1.19 -0.4 -0.18 -1.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1698.064 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 441.1 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 23 85 89 99 48 77 65 4 78 125 67 38 96 52 79 97 70 103 6 28 93 43 76 59 32 53 12 19 14 54 60 20 126 118 64 72 3 62 86 44 95 111 2 45 119 33 11 115 84 122 30 108 74 121 109 31 71 41 36 100 73 57 120 91 90 81 82 13 40 98 94 5 83 107 9 63 92 35 18 49 68 37 87 80 101 16 116 17 7 15 47 10 112 26 127 50 21 128 34 22 25 55 46 29 27 24 56 113 102 69 58 51 88 106 123 39 61 66 8 75 124 110 42 117 105 104 114 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 -0.56 10 0.38 11 0.2 12 -0.2 13 -0.2 15 -0.03 16 0.06 17 0.42 18 -0.29 19 0.66 2 -0.43 20 0.57 22 0.06 23 0.48 26 0.57 27 -0.04 28 0.28 29 -0.15 3 -0.57 30 0.3 31 -0.15 32 -0.01 35 0.14 36 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.1 44 0.1 45 0.1 46 0.1 47 0.1 5 -0.28 52 0.15 6 -0.57 67 0.37 68 0.15 7 -0.47 71 0.15 72 0.15 79 0.15 8 -0.73 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.19 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 21 24 25 hydrophobe 5 5 27 29 31 32 rings 6 1 10 11 15 17 18 rings 6 36 37 38 39 40 41 rings 6 7 11 14 15 16 20 rings 41 4 4 0 0 0 0 0 1 4