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11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C2A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 127.3247 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.221 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18186803587156695810 11136131 41 17765436839546912841 11297750 10 18188765176002776837 11399510 152 18270101415845761122 11456790 92 18115324362278445291 12218070 45 17345745442426150918 12539747 363 18271809055380206394 12741549 16 18202004348114986099 12758862 11 17896300463996557396 12788726 201 18263666029399912126 13540713 4 18044072761581218765 14068700 675 18041002855621784222 15064981 194 18264777558757905396 15347590 135 18262788675546314178 16114785 44 17910959041528641465 17686467 74 18334566950944415462 18393751 57 17402618450551830608 19611394 137 18411978049195539674 21133410 127 11166850635555289891 21639891 77 18335698330475628237 21792938 324 18272650160580797473 21796203 349 18267038317214045227 21927370 108 18342740710729913107 22956985 138 18047749587728782596 2747138 104 18413100650984321306 32027 91 18119250803836861035 3418910 222 18408891733580214524 3552219 110 18187373138278340102 4073 2 18195244417879746630 5171179 24 18265325291741806567 57527293 21 17702658999130110822 58083652 198 18340477984519739039 6376802 137 18333737922464828986 6673363 416 18413390952551770628 9555976 147 18120364373145298194 9896288 288 18195810669987629346 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 784.76 20.48 8.26 1.93 30.76 20.02 -0.81 -36.59 11.84 -9.22 5.29 -2.06 -0.16 2.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1714.674 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 423.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 67 107 212 183 29 142 220 153 179 100 191 1 18 43 76 221 213 192 207 94 19 61 167 149 21 117 170 161 46 188 195 200 157 186 119 105 185 135 208 146 196 209 168 139 124 132 49 69 206 28 51 204 203 182 141 77 52 109 39 140 145 6 53 143 166 101 84 159 193 16 62 38 219 210 181 163 104 26 31 112 108 198 156 9 123 148 79 33 126 40 165 151 48 32 55 35 11 129 91 27 78 114 173 25 178 201 176 152 136 171 118 189 59 197 169 116 81 130 12 73 218 88 155 138 4 98 97 92 103 150 36 175 47 184 199 128 115 56 14 111 131 158 3 7 63 54 174 154 80 83 216 133 22 5 95 50 106 60 147 172 72 90 137 15 89 190 68 82 86 187 211 120 41 96 127 87 75 144 99 44 66 17 71 125 34 162 110 45 215 113 194 205 10 214 23 222 160 177 58 8 121 37 122 202 65 180 85 64 164 134 24 102 20 42 70 93 57 13 74 217 30 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 51 1 -0.68 10 -0.18 13 0.45 14 -0.33 15 0.3 16 0.3 18 0.41 19 -0.15 2 -0.57 20 0.28 21 -0.15 22 0.57 23 -0.15 24 -0.14 25 -0.15 26 0.2 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 -0.14 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 -0.15 4 -0.36 40 0.28 5 -0.81 52 0.27 57 0.15 58 0.15 59 0.15 6 -0.66 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 0.03 72 0.15 73 0.15 74 0.15 8 0.18 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 5 7 10 14 17 19 rings 6 17 19 21 23 25 27 rings 6 24 28 29 31 32 33 rings 6 30 34 35 37 38 39 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 40 1 1 0 0 0 0 0 1 1