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-2.0092 -1.5798 1.9293 -1.544 2.1244 -1.3331 1.1742 -0.4474 0.961 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039BC36000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.2413 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17894916282885863758 10763959 59 18342179921398353406 11101153 10 18340766035803334701 11991303 11 17489305347586993479 12616971 3 17917986204645205742 12925494 130 18338791192482228585 13561361 72 18261665996005664885 13878862 14 18337934775427633860 14251764 38 18410857663678935145 14849402 71 18408889572678466124 15238133 3 18408321074043880314 15336146 87 18408041801779030661 15419008 145 18261096453947019712 15475509 84 17396409521273518594 15961568 22 18335985367387767749 17844677 252 18411705370064132595 17868525 174 18265043631775553546 21133410 127 18117550941227315748 21315763 129 18411136913751485251 21315764 268 18409728452594569133 21475661 188 18410570661121363076 21641784 216 16056335967647385075 21792934 111 18260839194554677025 23559900 14 17914616059972916543 249057 3 17988928873109160374 34797466 226 17988374727616831191 4144715 1 18338245868420118115 5104073 3 17750799844436500211 5776283 40 18049738600855861308 6086070 43 18264758874795189899 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 568.1 17.18 4.45 1.18 14.43 5.23 0.08 2.62 -1.03 -1.41 -0.06 -0.65 -0.02 1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1186.379 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 188 104 60 49 151 213 163 229 43 138 173 135 220 184 94 136 64 76 36 154 175 205 70 208 219 81 48 19 111 177 149 92 218 13 221 106 204 102 216 85 157 118 58 196 176 140 73 103 113 227 91 93 192 63 233 66 222 126 142 115 234 130 210 164 235 83 134 133 112 96 191 190 160 22 82 78 34 152 27 150 199 122 197 53 79 117 8 171 72 183 62 194 129 228 147 121 71 167 101 165 212 137 185 25 3 17 181 162 203 145 59 37 2 158 42 127 170 109 30 211 168 100 47 35 9 132 232 57 195 33 214 32 124 14 105 187 61 41 50 31 110 116 169 119 148 198 88 38 90 174 141 87 23 11 7 128 75 24 206 95 182 114 172 4 123 200 98 230 21 144 6 67 18 209 26 80 215 225 97 180 202 155 201 29 207 77 107 224 143 125 86 68 54 51 69 120 20 189 12 44 231 223 10 65 39 5 40 178 46 156 217 74 131 193 89 146 139 15 161 186 56 55 99 166 153 52 179 16 28 159 226 45 108 84 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 1.45 12 0.27 13 0.57 14 0.47 15 -0.2 16 0.12 17 -0.15 18 -0.15 19 0.2 2 -0.57 20 -0.15 21 -0.15 22 -0.18 23 -0.01 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 0.14 3 -0.65 4 -0.65 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.18 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 6 -0.55 7 -0.76 8 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 6 16 17 18 19 20 21 rings 6 23 24 25 26 27 28 rings 6 5 8 9 10 11 12 rings 29 1 0 1 0 0 0 0 1 3