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Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.399 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18189626106244060683 10190206 1 18335418015160816364 10462674 296 17626376084437521279 12156800 1 18122376629183150223 12788726 201 18263075669297335370 140371 6 17614848847966743592 14279260 333 18334289903536272306 14394314 77 18337395942507623225 15131766 46 15143532526128632732 15276724 80 18339929328285770942 15297060 5 17989213629324028337 15351339 4 18188757440128581163 15484559 13 17401195673787920718 18681886 176 17687455776964259378 19319366 153 18187921738134459379 21133410 62 18114166516430650167 21133410 90 17346319371295837251 21772528 278 18336561433733207757 244849 19 17273966020903542192 469060 322 16443059534611024127 5171179 24 17913484915821224816 563151 40 18335430079639736250 563151 97 18260269681279570602 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 776.87 14.49 6.49 1.85 13.62 0.76 0.53 -7.88 4.2 -5.58 0.09 -0.44 1.8 -3.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1685.725 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 429.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 35 60 73 173 90 68 138 93 29 151 84 39 28 126 145 170 181 166 179 122 178 192 124 198 41 199 146 21 3 85 110 16 158 160 74 169 71 53 46 27 96 191 44 58 120 116 70 200 154 9 104 172 159 107 18 47 187 86 113 171 83 75 175 144 26 114 148 81 40 97 49 197 142 105 152 102 137 186 17 15 30 128 153 131 149 115 135 139 36 11 161 1 61 64 125 106 141 65 31 101 87 55 34 54 168 25 194 22 109 180 174 143 188 103 91 67 14 117 127 7 89 32 189 165 184 76 56 50 108 164 182 129 78 130 72 176 69 163 118 62 196 119 177 162 193 95 33 140 100 155 167 66 43 147 59 98 133 63 150 94 52 132 24 183 185 190 82 80 111 79 92 77 112 123 20 121 6 8 12 37 57 88 4 99 13 156 136 45 38 42 10 23 157 48 19 51 134 195 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 1.45 10 0.03 11 0.16 12 0.31 13 0.31 14 0.27 15 -0.16 16 0.45 17 -0.33 19 0.41 2 -0.65 20 -0.15 21 0.28 22 -0.15 23 -0.01 24 -0.15 25 -0.14 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 0.08 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 0.28 39 0.28 4 -0.68 40 0.28 48 0.27 5 -0.36 53 0.15 54 0.15 55 0.15 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.36 8 -0.75 9 -0.81 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 4 8 11 12 13 rings 5 10 15 17 18 20 rings 6 18 20 22 24 26 27 rings 6 23 28 29 32 33 36 rings 6 25 30 31 34 35 37 rings 6 9 11 14 15 16 17 rings 40 1 1 0 0 0 0 0 1 1