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45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 10.0231 -2.2039 -5.7018 -4.6696 1.2106 -0.6727 -2.8977 2.6329 3.7203 2.8276 4.1283 -1.4085 -5.1801 -5.8892 -1.353 -3.7417 -2.1862 -2.3437 -2.2109 0.6196 -5.9422 -7.3035 1.2692 -3.5993 -1.6087 -4.3458 -3.7564 -2.3878 -5.9 4.6324 6.0212 6.9117 6.4827 8.2635 7.8345 8.7249 -0.7129 -5.7577 -5.1838 -5.319 -0.5853 -1.8908 -3.6895 -3.3327 -2.8099 -3.2468 -2.7064 -1.8317 -6.4129 -4.9441 -6.5217 -7.9374 -7.2802 -7.7735 1.4407 0.6662 -4.0931 -0.5324 -1.9277 -6.5331 -6.418 6.5822 5.8176 8.9573 8.1946 0.3578 -0.4187 2.3278 3.885 1.1373 -0.1847 -2.5687 -0.7976 -0.7176 -0.5779 -0.3354 -1.4173 -2.324 -3.0282 0.9109 -2.772 -1.3917 -1.605 1.7227 0.0588 -4.5364 -2.4951 -1.1174 1.5712 2.631 2.3404 3.2295 3.3984 3.3091 -0.4264 -0.2243 0.0776 -0.3293 0.2742 -0.1328 0.169 -2.2609 -2.475 -1.243 -2.8557 1.5885 0.6097 -3.8306 -2.2067 -3.3351 -0.9939 -2.6405 -1.4577 -4.7612 -4.9841 -5.0411 -2.6568 -1.42 -2.9914 -1.9466 -1.4425 0.8953 2.7676 4.1023 4.1129 2.8316 0.1662 -0.5628 0.5093 -0.2145 0.5093 -0.8366 0.1464 -1.3758 0.9151 1.3274 -0.3023 -0.4629 0.3168 -1.7706 -1.8776 1.2235 -1.1983 -0.0243 2.027 -1.4465 -0.0857 2.4078 1.1002 0.8121 -0.2829 0.2083 0.098 1.1293 0.2119 0.2605 -0.6088 -0.6574 -0.8918 -0.6142 -0.3247 -1.3551 0.9874 -1.0734 1.2692 0.2388 1.1821 -2.1191 -1.0049 0.8969 2.4265 2.9279 -1.7166 -2.2918 0.3578 2.3679 2.4306 3.3655 -1.2462 -0.2731 0.4982 -0.6701 0.4155 1.0638 0.7909 -0.7545 1.8157 0.1937 -1.3414 -0.4988 -1.7314 -2.3874 1.8152 -1.8751 2.2905 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 026B4D4200000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.8765 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.977 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17918276467725981291 10190206 1 18336537254079733095 10290309 65 17703799080634317750 10577160 103 18129928100686457352 11135926 11 15985106306202632926 11297750 10 18127686235268895169 12373685 5 18337380540649015090 12788726 201 18334570253258139787 13690498 29 18272086136410414511 13947934 56 18411132507901477802 14068700 675 18262799708431054415 14118638 360 18335416859857649338 14294032 229 18337676313381820393 14556957 393 18188224206858234661 15183329 4 16877938357060924330 15328684 2 18114446887004543914 15461852 350 18410579487832778062 1577012 14 18187083937235757810 16989713 51 18271803566438706791 17686467 74 18198622323246365530 19427546 20 18410291406858937807 20511986 3 18262515893282476210 20609170 92 18131073693097428814 21756936 100 17894634721234230249 21927370 108 18262530307192994635 23576562 1 18334017215451122740 249057 25 17822018644230408782 255183 451 17910669101831020423 4403749 210 18272082843167225086 44249763 50 18272077289421265352 5080951 261 18342182163503287643 563151 97 18260829276542072650 57828716 16 18335127684220381306 5969126 39 18411138077935730699 6086070 43 18059848442868568890 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 680.23 24.1 4.55 1.66 58 0.99 0.29 -5.22 -3.45 -16.27 -1.41 0.19 -0.12 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1452.355 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 378.9 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 3 251 104 87 55 76 63 200 142 157 183 196 113 138 121 176 112 86 228 224 119 90 235 153 135 94 247 209 188 22 158 79 155 181 242 66 69 222 173 14 73 10 248 143 193 54 194 202 152 106 220 103 75 82 43 136 93 182 164 185 223 51 250 151 89 237 18 128 74 198 162 159 38 243 81 219 17 56 150 165 58 186 145 40 231 4 225 213 46 39 169 210 184 91 221 189 239 190 149 27 111 105 78 71 24 101 249 64 37 197 233 177 44 163 70 126 131 208 68 154 120 211 19 95 144 230 11 166 26 132 88 67 28 13 116 52 191 124 5 108 117 245 102 217 92 175 115 65 77 178 161 216 9 107 187 140 97 180 203 192 110 47 212 122 141 80 57 34 72 227 146 232 41 100 229 84 96 201 127 236 215 199 206 252 137 214 168 49 30 123 172 12 99 240 15 160 60 246 207 45 114 134 53 83 36 25 174 241 170 195 171 118 253 244 21 59 205 33 179 133 218 16 130 50 147 7 98 42 226 156 32 167 238 35 8 48 125 20 234 148 61 2 129 62 29 85 31 109 139 204 23 1 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.19 10 -0.42 11 -0.23 12 0.36 15 0.44 16 0.3 17 0.57 19 -0.14 2 -0.57 20 0.57 23 0.32 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.56 3 -0.36 30 0.46 31 0.05 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.19 4 -0.36 45 0.37 5 -0.57 57 0.15 58 0.15 59 0.15 6 -0.66 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.73 8 0.58 9 -0.71 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 3 14 21 22 hydrophobe 3 9 11 30 cation 5 3 4 26 27 29 rings 5 8 9 10 11 30 rings 6 19 24 25 26 27 28 rings 6 31 32 33 34 35 36 rings 36 1 1 0 0 0 0 0 1 2