21200654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 28 28 29 30 30 31 31 31 32 33 33 35 35 36 36 37 37 38 38 39 29 34 14 20 23 26 12 13 15 9 23 54 17 20 26 10 11 18 12 40 41 13 42 43 44 45 46 47 16 17 19 16 48 49 50 51 52 53 21 22 24 25 55 56 27 57 28 58 31 29 59 30 60 33 32 61 32 62 34 34 63 64 65 66 67 35 36 37 68 38 69 39 70 39 71 72 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 14 3 16 17 19 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 -1.7507 -1.9445 -2.6322 4.9931 -4.9417 1.396 4.5604 -3.9038 4.2284 3.0069 3.7981 1.7246 2.4811 -2.3435 0.1404 -1.0073 -3.5171 5.4847 -2.2425 -3.3726 6.6513 5.4473 4.9134 -2.0633 -2.3272 -4.6461 7.7906 6.5866 -1.9689 -2.2327 5.2296 7.7582 -5.1059 -2.0535 -6.3379 -4.3065 -6.7739 -4.7427 -5.9764 2.7957 3.1775 3.6876 4.5686 0.9629 1.8213 2.6181 2.2275 0.2476 -0.0711 -0.8549 -1.063 -3.2719 -4.3829 4.5733 -4.1847 -2.714 6.7013 4.5691 -2.0032 -2.4622 8.7037 6.563 -2.2998 5.3025 6.1825 4.4392 8.6456 -6.9661 -3.3435 -7.7343 -4.1215 -6.3159 4.0654 6.421 0.5182 0.411 -3.0216 -0.1173 0.9692 -1.0826 -0.3692 -0.8836 -0.2964 -0.0905 0.4611 0.6219 0.5891 -0.0889 -0.1173 -1.2447 2.0782 -0.687 -0.8941 -2.3828 1.2353 2.3985 3.0943 -2.2393 -1.6886 -3.1771 3.7335 4.4291 2.6904 -2.8301 -2.5664 4.7488 -2.0956 -3.3451 -2.4056 -3.6554 -3.1856 -1.9257 -0.8928 -1.3145 0.192 -0.5865 0.9377 1.5249 0.3988 1.6403 0.5686 -0.1032 -1.136 -0.586 0.5395 1.7319 -0.5051 -1.47 -0.0053 -2.6956 1.6085 2.8836 -1.4174 -4.0648 5.2078 2.8939 2.9325 3.3179 -3.4481 -1.4868 -3.7148 -2.0396 -4.2623 -3.427 2.8886 0.6772 -2.3788 2.4117 -2.0547 -1.1894 0.1938 -1.317 -0.2869 0.5191 -1.7762 0.2393 -1.9876 -0.9624 -1.4412 -0.6971 -0.3121 -0.1452 -0.5335 -2.594 -0.8183 0.6553 1.5047 0.8126 -1.486 -1.1535 -0.6898 0.7838 1.2058 -1.0929 1.7241 0.1112 0.2058 0.2529 0.6511 1.0378 1.9392 2.3259 2.7765 0.2368 1.6006 -2.176 -2.3862 0.8457 0.6106 -1.7544 -3.0533 -1.1504 -2.5174 0.3851 -1.0236 0.6452 -0.1632 -0.4777 -3.304 -2.9834 -1.4408 1.2078 1.5577 -2.5425 -1.2117 1.4093 -1.8486 2.796 1.2456 1.3019 0.2122 0.0063 0.6959 2.2904 2.9782 3.7796 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01437F0E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 117.3796 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18339931394761711201 11062273 23 18270975531546783597 11377469 6 18040151820763169550 12106331 60 18335133189693682074 13782708 43 18410569562216760574 14068700 675 18040724700765296711 17686467 74 18334293202334776548 20501277 246 17981319307102727536 21796203 349 17977976749369376783 22121540 332 12893981092466206129 24180151 214 17177480649703075797 2747138 104 18335701680528643114 3418910 222 18335425707901924684 4144715 1 18198906899474339124 42626532 9 18342164541062574712 504843 32 17975415711915914557 5109719 28 18056466482709860240 57527293 21 17703506713461437454 9896288 288 18267592295127991039 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 773.79 19.64 7.09 2.57 26.13 9.68 0.48 -25.4 5.83 -10.89 4.01 -2.7 -0.08 2.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1653.391 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 430.2 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 20 222 249 95 58 98 269 201 242 218 246 52 69 225 251 136 110 262 135 237 210 257 115 160 248 250 205 11 163 256 162 196 265 62 223 79 179 111 38 43 191 37 260 180 252 217 230 126 231 241 30 148 219 216 124 221 48 147 87 197 253 99 8 181 123 166 185 55 101 206 213 204 129 108 175 182 236 208 84 209 192 54 83 233 81 239 190 89 61 149 125 178 93 224 90 228 240 114 188 157 143 267 154 268 65 56 50 139 226 40 73 10 72 232 171 161 156 258 235 16 165 159 122 23 177 117 255 220 146 158 119 68 187 183 77 6 266 113 150 176 247 41 127 172 5 91 78 193 199 134 259 24 12 195 49 198 243 141 112 145 92 130 86 234 184 131 142 151 264 164 173 120 106 109 212 189 214 25 200 34 71 74 59 152 153 138 105 47 75 4 35 13 96 100 29 14 155 39 67 80 238 33 174 211 118 64 254 168 97 19 66 116 186 31 27 137 203 85 18 22 94 207 229 103 36 169 76 15 107 26 140 7 227 32 121 261 104 9 128 53 28 60 144 167 57 263 17 133 3 194 42 63 170 82 202 245 132 46 88 70 44 51 215 244 102 21 45 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.18 12 0.27 13 0.27 14 0.42 15 0.27 17 0.3 18 -0.14 19 -0.14 2 -0.18 20 0.58 21 -0.15 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 0.54 27 -0.15 28 -0.15 29 0.18 3 -0.56 30 -0.15 31 0.06 32 -0.15 33 0.09 34 0.18 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 5 -0.57 54 0.37 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 8 -0.66 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 5 3 8 14 17 20 rings 6 18 21 22 27 28 32 rings 6 19 24 25 29 30 34 rings 6 33 35 36 37 38 39 rings 6 6 9 10 11 12 13 rings 39 1 0 1 0 0 0 0 1 2