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17559110106961098128 11181472 205 18057045710478472185 11456790 92 11386368140708648215 12166972 35 16988836173516614651 12633257 1 11747224623541309758 12838862 33 18409447016689561928 1361 2 18060425703046800294 13617811 41 18040997345237181869 13782708 43 12966831448147945753 14117953 113 18334584555725770596 14840074 17 18202010914513280398 15183329 4 18202002131827594225 18365409 1 17560510837208757583 20554085 129 16805319990301184939 20737093 15 18130773569941956991 21792965 106 16806165441549731133 22121540 332 17896301567934981965 23522609 53 16844473577749332803 23576562 1 18266739263552935837 3633792 109 18413392042429089113 394071 54 18339372928199986152 4169191 19 18187370909370174305 465052 167 12751231497911279323 6081469 158 18260553299544721268 70251023 43 18056202362994670690 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 717.69 23.82 3.08 2.08 42.06 0.4 -0.28 -10.61 -17 -5.86 0.29 1.2 0.31 1.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1537.571 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 399.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 26 52 149 51 10 58 59 110 65 98 79 49 99 97 122 66 82 41 120 124 69 50 147 67 139 31 45 76 70 8 101 146 131 13 73 128 95 118 62 12 75 5 134 135 100 103 44 17 151 35 133 140 81 141 27 109 55 36 143 78 142 48 112 7 33 72 63 132 32 127 92 123 115 61 54 104 117 37 105 39 144 85 47 24 145 74 43 87 28 29 80 148 16 21 56 9 102 138 57 38 34 106 83 119 111 90 30 152 2 20 107 137 71 84 89 25 91 68 64 46 11 113 14 116 136 23 130 94 60 129 42 22 6 121 40 88 86 96 114 53 125 4 19 126 93 3 18 77 15 108 150 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.34 10 -0.62 11 -0.9 12 0.14 15 0.3 16 0.3 17 0.27 18 -0.14 19 0.57 2 -0.34 20 -0.15 21 -0.15 22 0.41 23 0.06 24 -0.15 25 -0.15 26 -0.15 28 0.48 29 1.02 3 -0.34 30 0.31 31 0.41 33 -0.15 34 -0.15 35 0.08 36 0.08 37 0.28 38 0.28 4 -0.57 49 0.36 5 -0.36 50 0.15 51 0.15 56 0.15 57 0.15 58 0.15 6 -0.36 61 0.15 62 0.15 63 0.4 64 0.4 7 -0.66 8 -0.9 9 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 cation 1 8 donor 3 10 11 31 cation 3 9 10 28 cation 6 18 20 21 24 25 26 rings 6 30 32 33 34 35 36 rings 6 7 12 13 14 15 16 rings 6 9 10 28 30 31 32 rings 38 0 0 0 0 0 0 0 1 13