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236 18198628924163239062 10677394 325 18045206164585112493 10842051 180 13398335932671432885 11135609 201 10231744575175400668 11227150 75 17344606335615432199 11720765 8 18199457952152865205 12373685 5 17988923396477127568 13782708 43 17846504708262537902 14068700 675 17846492642860652917 14347329 18 15140957387664195478 15052358 14 17676482852286346277 15119646 57 11819293160570397774 15163728 17 13334728042153063361 18393751 57 11887951068686862285 19315092 285 17346597508370983608 20156587 76 17416943132687088413 21033648 29 16298388011031738674 21223535 225 18189053105914679501 21458453 9 13469841623269244406 23536364 44 17821447954123440149 23559900 14 18114757048121149408 392239 28 13398618451272559244 4280585 95 16702014297335091511 437795 139 17130696374733989487 4394409 98 18334856095604706143 469060 322 17418098706238155581 50009960 94 14547303649900474445 508180 173 17894904131569223965 5937810 71 10879121663593478898 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 686.84 17.95 3.4 3.18 21.12 1.67 -0.08 -12.41 -12.34 1.29 0.04 -5.63 -0.46 -1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1495.003 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 373.5 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 29 48 158 141 103 121 146 51 124 31 6 143 154 123 56 37 142 144 65 166 111 165 40 153 136 73 75 163 87 132 57 25 13 90 99 79 94 61 53 92 100 15 98 170 70 78 167 19 34 86 64 150 106 30 33 49 82 32 96 21 71 58 127 120 26 45 164 152 9 140 118 83 8 39 171 17 119 76 14 28 23 172 145 18 117 84 16 110 68 122 62 102 77 130 55 135 27 36 47 24 42 161 95 85 44 159 11 126 88 54 129 50 81 93 35 104 63 162 134 169 115 109 59 137 69 41 38 108 20 107 114 74 97 148 10 22 2 156 46 157 155 66 80 116 128 105 168 72 138 125 139 149 160 112 133 4 101 131 43 60 89 147 174 173 3 7 151 113 52 91 5 12 67 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.56 10 0.28 11 0.28 12 -0.14 13 0.08 14 0.06 15 0.28 16 -0.15 17 -0.15 18 0.1 19 0.57 2 -0.36 20 -0.15 21 0.37 22 0.37 23 0.44 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.68 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.84 50 0.37 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 0.14 8 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 6 donor 5 2 7 8 12 13 rings 6 1 7 8 9 10 11 rings 6 12 13 16 17 18 20 rings 6 24 25 26 27 28 29 rings 6 30 31 32 33 34 35 rings 35 4 4 0 0 0 0 0 1 2