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52 53 54 55 56 57 58 59 60 61 62 63 64 65 -9.4945 6.9797 7.0217 2.4932 -2.2547 3.0227 1.7591 3.5897 3.604 0.7506 4.4798 4.5192 -0.2497 -1.2385 5.3216 5.3714 -2.0296 -3.2237 -3.5463 -4.1716 6.1737 6.1969 -0.8721 -5.5443 -3.2672 -0.939 -2.1171 -6.4668 -5.9564 6.8949 6.4983 -7.8011 -7.2908 -8.2131 3.7891 2.2278 2.4288 1.1887 4.2276 3.1653 2.7859 4.147 0.2082 1.2569 0.2699 -0.7999 -0.7438 -1.8089 5.2651 5.3906 -3.9079 0.0488 -4.1759 -0.0575 -2.1446 -6.1661 -5.2526 7.601 7.2095 5.9009 7.2751 6.223 5.6296 -8.5199 -7.6119 -0.0733 -1.4333 -1.9973 2.407 0.6754 2.6908 3.5589 2.0402 1.4122 3.1105 0.9455 0.6758 2.1088 1.6305 0.2355 -0.324 -0.6508 -1.168 1.0134 -0.1067 -0.7514 -1.0324 -1.4242 -0.0981 -2.5232 -2.7657 -3.3089 -0.9424 0.7547 -1.0847 -3.3223 -0.9341 0.7631 -0.0814 3.4766 3.0476 4.3267 4.0451 2.9078 1.6862 0.7352 1.6744 3.9919 2.678 1.2405 2.5727 1.0927 2.464 0.5023 -0.5497 2.0205 -1.0109 -2.9635 -3.3941 -4.3547 -1.6113 1.4174 -1.7262 -0.0503 -1.2949 -3.9758 -3.6829 -3.3555 -1.5906 1.426 1.2486 -1.2831 1.4366 0.3203 -1.1717 1.6598 -0.2023 -0.5934 2.2716 -1.2585 -0.0506 1.3281 -0.6778 -1.7435 -0.9174 1.8148 -0.8785 -0.3719 -0.8686 -0.3714 -0.4221 0.9421 -1.0217 0.0464 0.0115 -0.635 -0.1261 -0.5717 1.0704 -2.6636 1.5088 -0.1656 1.4766 0.8586 1.6173 2.3264 -0.6095 0.6004 -0.8097 -1.5398 2.5493 3.1874 -1.6226 -2.1287 -0.2584 0.1506 -2.5594 -2.1682 -1.9677 2.8786 -1.0331 -1.4188 0.412 -0.7335 0.1682 -1.3747 1.5687 -3.2012 -2.8391 -3.0731 1.915 0.5127 2.1741 -0.647 2.2746 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034377F700000008 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.0608 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.791 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10280341 67 15983995722872023865 10692045 39 18202286922460892269 10928967 22 17750212825195883448 11374522 58 16701754748160945236 11387372 6 17603586357279647955 11456790 92 18343023272386240835 11991303 11 16373510871779457885 12107183 9 18411702123195613169 12120059 20 8430306932231347461 12402354 99 18041269976796992298 12422481 6 18335986484273813175 13008946 267 17842013104700144123 131258 43 12396306980819300343 13383668 251 18409451415100277919 13673619 4 18113334206512010148 14289278 72 18129955485250288973 14347424 109 18201997772077651728 14415361 349 12685669905297819113 14420673 8 18408039615192056071 15150948 74 18334855018284890962 15150950 15 17968108520698610234 15274700 259 17532910750868707159 15274700 34 17416405587982682287 15320295 40 16845568700290160801 15406563 5 15984829186042899138 15669420 48 15357699712844057236 15684393 108 17168146728608045774 16994733 274 15266801961689867179 19304144 158 13470417626425103641 20511986 3 13110956526605803660 21403212 168 18342455942199114701 21792965 39 18193848273839735244 23569917 315 18266465476932480751 24893992 56 17988364867326188577 3383291 50 18412541016128850583 3525247 94 18337947996735331943 4093350 32 16916795037298018991 42767 46 18413387622717383211 4366758 6 12967131596894159740 439807 62 18040154003075891230 44880168 125 18339912783818675919 513202 73 18040712533329227861 54039377 194 18114177485613632554 56633871 153 18336816571964924655 6036956 94 11023527168891788778 6679774 75 17967821582402413899 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 670.73 24.9 3.67 1.9 18.44 0.04 -0.11 -10.45 -7.52 -4.03 -0.04 -2.89 0.16 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1461.146 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 370 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 8 190 70 105 192 59 199 23 132 60 202 87 236 15 83 163 155 247 4 189 195 126 176 264 75 216 58 248 2 265 249 175 173 46 24 212 160 129 184 100 271 217 93 98 266 232 235 174 209 221 51 138 167 200 196 218 14 193 27 85 16 90 116 6 262 142 122 25 278 88 198 277 49 115 96 159 269 257 179 44 185 143 9 165 137 103 205 121 153 279 141 31 94 113 32 251 42 64 21 101 74 82 158 1 131 274 223 134 38 172 188 182 36 112 86 164 53 128 118 240 127 276 136 119 35 272 152 41 147 197 231 181 170 120 220 169 62 154 258 37 219 150 204 76 267 5 71 67 146 124 145 157 263 30 156 144 151 78 207 226 211 228 19 104 79 180 253 162 270 225 191 214 99 54 22 210 224 246 57 26 177 183 260 107 186 125 168 117 166 69 256 133 55 12 161 268 237 203 89 245 43 123 244 206 241 47 148 238 80 261 92 114 72 242 239 194 97 139 34 18 56 61 201 109 171 273 81 250 20 7 140 111 135 29 130 65 28 91 17 259 52 77 275 45 48 10 11 102 40 84 215 187 233 39 106 149 68 13 255 234 108 213 50 227 208 33 178 73 66 229 230 252 63 222 243 95 3 254 110 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.19 11 -0.14 12 -0.14 14 0.26 15 -0.15 16 -0.15 17 -0.15 19 -0.3 2 -0.36 20 -0.05 21 0.08 22 0.08 23 -0.15 24 0.05 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 32 -0.15 33 -0.15 34 0.19 4 -0.81 49 0.15 5 0.05 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 0.27 64 0.15 65 0.15 7 0.27 8 0.41 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 5 5 17 18 19 20 rings 6 11 12 15 16 21 22 rings 6 17 18 23 25 26 27 rings 6 24 28 29 32 33 34 rings 6 4 6 8 9 11 12 rings 34 0 0 0 0 0 0 0 1 1