69621417 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 8 8 7 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 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 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 20 21 22 22 23 23 23 24 24 25 25 26 27 28 28 29 29 30 15 22 19 8 11 12 16 18 19 16 20 52 20 30 8 9 13 31 32 33 10 34 35 11 36 37 38 39 14 40 41 42 43 44 15 45 46 47 48 17 49 23 50 51 24 25 21 21 28 26 27 53 54 55 26 56 27 57 58 59 29 60 30 61 62 1 1 2 1 1 1 1 1 1 1 1 1 1 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 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 7 8 13 9 31 2 1 16 4 5 17 49 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 2.4738 -2.9607 5.7124 -2.6861 -4.2485 -5.9841 6.1437 6.4605 6.4268 5.7103 6.037 5.9816 6.9418 4.8219 3.5145 -3.4465 -4.3537 -1.3542 -3.3194 -4.9314 -4.5294 1.2125 -5.1111 -0.4394 -0.9855 0.8439 0.2979 -5.2424 -6.3308 -6.6554 5.076 6.1802 7.5405 7.5062 6.1014 4.6266 5.9995 5.456 7.0985 6.9256 6.0797 8.0199 6.7141 6.6961 4.7069 5.039 3.5944 3.3069 -2.7388 -3.7747 -5.0778 -4.5637 -5.8365 -5.6705 -4.4286 -0.6746 -1.6551 1.5184 0.5805 -4.96 -6.9001 -7.4918 -2.5299 0.4514 0.049 -0.4786 0.2175 1.7507 2.492 1.1622 2.3861 1.1784 -0.0988 -1.1971 3.6375 -2.1718 -1.5847 -0.8853 -2.0892 -1.0085 0.3148 1.018 1.0552 -2.0286 -2.5039 -0.3111 -2.2161 -0.821 -2.7261 1.8469 2.5845 2.5065 2.7126 1.2616 0.9639 2.2882 3.2982 1.3513 1.0588 -0.9117 -0.3452 -1.658 -1.0061 3.4736 3.7366 4.5882 -2.4823 -3.0962 -1.3681 -0.6559 -1.1263 -2.9429 -1.8617 0.213 -1.7468 -3.4251 -2.6987 0.649 -2.7996 -0.2566 -3.6672 1.9073 3.2073 3.0675 0.8406 2.1994 -0.0071 0.0524 -1.6454 -1.188 -0.109 0.5961 -1.6115 -2.2061 -1.4322 0.7105 0.5108 0.5323 1.047 -1.1458 -0.8707 0.2556 1.0322 -0.7442 0.5901 0.6476 -2.1162 1.0447 -0.3373 1.2407 -0.1413 1.4945 1.0502 -0.29 0.0278 1.6526 0.5633 -1.7848 -2.1252 -2.1905 -3.2565 -1.881 -1.5688 0.3935 1.7876 0.4085 1.5773 0.0259 -0.5126 1.0827 2.1187 0.5024 -1.9474 -0.5049 -0.0782 -2.608 -2.4293 -1.9217 -2.9497 1.4934 -0.958 1.8777 -0.6052 2.5416 1.7303 -0.6936 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042656A900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.714 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.852 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15719404909780630775 10319926 262 12973880399191296518 10554248 39 18198614450202592622 10673678 19 18410860945329335418 10906281 52 17631735938136283275 10951579 204 15840716149471781760 11408170 253 17986112911876920657 11456790 92 17386559138961883754 11578821 258 18047471128891356645 12124843 1 18058745731575391276 12422481 6 16877939447708305214 1361 4 10591750000872952356 13690498 29 17631159974242376415 13782708 43 12247674954908717640 14211702 104 9871748005415562104 14251740 57 9511468810529715484 14394314 77 18409732871837355140 15183329 4 18202003222601795792 15475509 35 8286189532062224022 1577012 14 18408882928464415978 15840311 113 18261396589796423909 16096371 109 16805869724793444938 16728300 4 8142088654289800065 16993089 31 13973680693942298653 18393751 57 17968663709988694435 20691028 202 18333734593591016768 21033648 29 16950285091726925794 21033650 10 15769219332982687651 21298829 104 18334013934844785276 21585481 151 10665487610456375104 21599406 157 16917075494504149772 22122407 14 18261683558221286560 23559900 14 17201892926597596907 27425 322 18336831892140585223 2748736 6 18262231231503503996 2838139 119 18187077326489908662 328310 630 18407759227037100709 3472631 163 18342179964601363822 3711267 37 18130230333488407025 397830 11 17386587811219494667 406291 66 10015589385406429292 4258327 124 18411982434736891813 44317340 157 18410863131515239666 44555599 121 18339359661040506688 474113 269 8286209314370112945 50009960 94 12103019838949042084 5265222 85 18272366516624548231 5364581 5 16951146061119183405 54583773 228 18411132547009474749 58902169 19 18270675373298993702 6328613 192 18341890762487832033 6898599 12 18271524307554500310 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.72 22.42 3.83 1.8 16.52 1.01 -0.54 19.71 -5.06 1.3 -0.08 -0.38 0.12 -3.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1239.397 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 109 80 29 192 64 247 197 128 141 132 227 105 87 119 204 216 214 53 215 255 209 242 70 224 31 4 66 191 240 136 69 236 73 95 122 81 187 78 144 23 239 230 104 102 84 91 130 47 30 86 52 257 170 21 155 20 143 256 189 251 253 111 85 106 202 58 188 179 205 54 6 222 220 88 137 177 154 99 46 26 250 121 116 254 82 120 199 226 123 139 74 237 17 127 110 42 244 72 219 5 39 176 90 180 63 131 103 24 51 194 196 258 156 245 38 83 55 14 126 134 27 165 48 167 142 79 217 41 28 164 175 140 71 229 10 218 35 241 252 149 150 160 232 223 100 172 108 153 145 193 151 138 178 185 162 124 200 45 166 75 246 125 89 114 77 169 59 67 19 210 235 233 93 118 50 168 112 213 146 195 203 117 243 207 221 92 148 15 43 98 171 158 68 135 32 7 49 234 206 211 161 97 201 238 2 115 101 16 25 225 11 113 259 182 183 129 96 40 190 76 33 22 163 159 228 133 107 231 12 186 184 60 198 57 62 34 174 8 147 152 44 18 173 249 65 248 94 157 3 212 61 181 56 208 13 9 37 36 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.36 11 0.27 12 0.27 15 0.28 16 0.67 18 0.12 19 0.54 2 -0.57 20 0.41 21 0.09 22 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 0.16 4 -0.48 5 -0.87 52 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 8 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 cation 1 5 cation 1 5 donor 1 6 acceptor 6 18 22 24 25 26 27 rings 6 3 7 8 9 10 11 rings 6 4 5 16 19 20 21 rings 6 6 20 21 28 29 30 rings 30 2 1 1 0 0 0 0 1 4