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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041F839400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.6202 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 18272369724758993524 1100329 8 18409164433537689105 11049842 53 18117856416870912702 11578080 2 17703247134154115810 11640471 11 17822867376675134452 12128747 34 18198328564969624074 12160290 23 18334867073830453101 12553582 1 18265065802017388427 12788726 201 18189066432781174851 133893 2 17332797752726916279 13583140 156 17988633078779757142 13726171 33 18196115393860203464 13965767 371 17607804998337186412 14081887 123 18412546496137517356 14468879 13 17917420978422226100 14840074 17 17625816442014910720 15684970 41 17761790854646962146 17818456 19 18260819363630803826 17974551 9 17909514335047574410 1813 80 18127987505623473103 19319366 153 17972863788904501023 20600515 1 18189060965488371127 20642791 105 18040424508706160583 21033648 29 17917137382438280106 21304303 282 18045757049811719813 21591340 35 17263566500573216992 22182313 1 17918000468721718884 22956985 138 16890887575382783282 23557571 272 18341058475251180134 23558518 356 18191867829848775703 238 59 16486399976907465844 3052486 1 18335141985986547120 3187 122 18341322392106633536 4066623 53 17975108128190883327 469060 322 18338252551721118643 6004065 56 18124306371217853967 7808743 9 18339372859723440284 9658208 31 18126301739380890213 9849439 229 18050004389773087137 9981440 41 18128802076035412042 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.01 9.47 5.09 2.02 9.03 4.34 -0.51 0.56 1.73 -8.93 1.92 2.41 -0.81 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1251.788 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 183 232 237 166 221 128 171 174 229 117 160 154 200 94 198 91 224 110 239 37 176 58 186 157 197 111 59 222 206 217 56 203 104 205 184 109 27 63 231 101 164 74 103 150 219 193 204 122 144 60 191 48 180 153 97 188 168 32 162 223 116 124 123 142 152 216 46 52 81 149 202 54 70 148 155 127 177 234 66 163 133 25 161 169 125 87 21 156 134 165 79 86 131 190 178 121 118 195 208 187 73 172 43 34 201 47 132 207 51 136 235 238 115 69 130 68 211 158 100 151 143 236 120 141 135 129 179 57 35 139 53 225 14 138 213 102 29 41 175 194 170 185 114 189 8 64 242 220 55 147 71 84 209 159 72 215 18 82 196 80 218 77 9 88 65 119 76 31 99 36 108 241 210 145 173 78 137 95 181 140 167 105 12 89 107 98 92 106 49 113 182 85 62 45 228 61 38 192 227 214 7 146 1 13 42 67 230 30 44 96 33 50 26 40 199 22 93 19 233 126 6 28 23 39 240 20 90 24 11 15 212 83 16 10 75 112 5 17 3 226 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 11 -0.15 12 -0.15 13 0.36 14 0.09 15 0.03 16 0.56 17 0.18 18 -0.15 19 -0.18 2 -0.58 20 -0.14 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 -0.15 3 -0.25 31 0.15 32 0.15 36 0.36 37 0.15 38 0.15 39 0.15 4 -0.5 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.18 50 0.15 51 0.15 6 0.65 7 0.14 8 -0.29 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 4 acceptor 6 13 14 15 16 19 20 rings 6 14 15 18 21 23 25 rings 6 17 22 24 26 28 29 rings 6 6 7 8 9 11 12 rings 29 2 0 2 1 0 1 0 1 4