53245632 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 8 8 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 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 13 13 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 25 26 26 27 28 28 28 30 30 30 31 31 32 32 33 34 34 34 12 14 32 34 29 9 12 13 11 12 14 28 29 53 27 33 10 16 14 17 15 35 36 18 37 38 19 20 21 39 22 40 26 27 24 41 25 42 22 43 44 24 25 29 45 46 31 47 48 30 49 50 32 51 52 33 54 55 56 57 58 59 60 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.4419 2.451 -5.7668 -5.3967 2.9356 1.8998 -4.748 2.4566 3.646 3.4804 0.9603 2.0497 3.1362 2.5721 -0.4658 4.5254 4.1718 2.3937 -0.8986 -1.3581 5.2144 5.0377 -3.1159 -2.2236 -2.6832 1.0112 3.0641 -6.0616 -4.4972 -6.3759 0.3505 -5.4067 1.1121 -4.9124 1.1288 1.153 4.2095 2.7729 4.7514 4.0483 -0.2241 -1.0356 5.8968 5.574 -2.5259 -3.3613 0.4315 4.1393 -6.81 -6.0954 -7.3983 -6.3592 -3.9791 -0.7267 -4.3796 -5.455 0.6447 -3.8767 -4.9828 -5.2332 0.8999 3.3161 -3.3449 1.9725 0.0001 2.1125 0.7901 -4.6398 0.1092 1.2386 3.1482 0.9947 -1.19 2.3168 2.7452 -0.8944 1.3674 -2.3791 2.4478 2.6683 -0.768 0.3629 1.9965 2.0737 2.2939 -2.3547 -3.5354 0.2994 1.6053 -1.0417 -3.4714 -2.1415 -4.5789 -4.4194 3.3441 4.0941 -1.3795 -1.0064 -1.7799 2.2439 2.5164 2.8957 -1.5506 0.4641 1.8833 2.2353 -1.4789 -3.632 1.0397 0.2139 -1.344 -0.945 0.4604 -3.4753 -1.8766 -2.2915 -5.4753 -4.1979 -4.6163 -5.3142 -2.4828 1.3582 0.4983 -0.8403 -0.9607 -0.5604 1.046 -0.3951 0.2707 1.0737 -0.9829 -1.4103 -1.7874 0.6529 -0.7425 0.715 2.2887 -1.2497 0.5498 -1.8119 1.9242 2.711 -0.2967 0.7727 -1.589 -1.104 -0.8841 1.3964 -0.0638 0.7469 -0.6042 1.1637 -0.2675 0.8652 -2.0493 -0.4635 -1.9092 -2.8063 0.1381 2.9194 1.3981 -2.8244 2.2433 3.6497 1.7983 -2.4363 -1.3799 -0.9949 1.0936 2.4876 1.0049 -0.3462 1.6195 -0.4831 0.8886 2.2486 0.1263 0.5893 1.9393 0.325 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032C76C000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.2045 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.774 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10794284 68 17756431818310017464 10864689 126 17975699390321045879 11070050 100 17774705524941975344 11443803 9 17896060861663343908 12422481 6 18412825815504849803 13561361 72 18409731785326141219 14040221 275 18198315486899703658 15399243 27 17968669318789268107 19611394 137 17619618095801559690 1979834 28 18412267211789423617 20764821 26 18265622168054886223 20775530 9 17688603662170041750 23572383 38 18336259034208385957 24941158 1 16557930942923922494 25222932 49 17967521398653189400 354706 109 18121762956013985449 373842 8 18266462182301940323 392239 28 17774704416439764864 437795 96 18408882941476087231 44426695 316 17484267483644534539 463206 1 18122634851138412759 50080093 196 18195244653702456375 50742298 180 17899415578371136995 59444896 2 17461726392459996172 6176135 31 18411426137556340003 86090 222 18339648840898532530 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.3 13.51 6.26 2.13 19.22 7.23 0.31 5.41 8.63 2.04 -1.11 -2.15 -0.65 3.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1416 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 221 40 148 169 226 117 16 194 244 92 149 50 189 196 79 219 236 231 211 239 132 238 249 120 171 248 177 35 124 173 157 242 42 256 222 186 165 208 116 220 140 161 164 207 191 100 216 5 59 98 203 201 135 178 159 151 142 174 240 232 195 166 29 46 210 57 250 198 246 144 258 243 257 33 259 62 205 167 237 108 179 200 183 80 235 145 126 253 234 184 260 227 85 121 255 21 88 97 150 212 72 141 181 247 190 230 127 118 119 214 49 233 180 182 91 128 262 152 47 101 185 197 32 125 215 163 192 43 206 89 261 199 52 106 27 69 245 252 187 241 11 51 54 26 113 217 8 143 162 84 83 18 104 86 94 156 67 209 102 172 155 153 4 193 22 90 168 138 254 82 65 110 34 41 114 218 129 64 78 103 188 71 6 105 45 55 66 146 131 175 70 95 160 38 154 36 170 13 30 75 23 107 48 63 225 39 115 76 224 53 111 202 158 19 31 2 58 134 204 15 44 37 61 228 77 96 133 81 251 3 123 74 213 9 56 28 112 12 10 122 229 25 14 176 68 20 17 73 137 7 99 147 136 93 60 109 87 223 24 139 130 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.57 10 0.09 11 0.44 12 0.69 13 0.44 14 0.54 15 -0.14 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 0.16 28 0.3 29 0.54 3 -0.56 31 -0.15 32 0.28 33 0.16 34 0.28 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.48 53 0.37 54 0.15 57 0.15 6 -0.42 7 -0.73 8 -0.62 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 acceptor 6 15 19 20 23 24 25 rings 6 5 6 9 10 12 14 rings 6 8 18 26 27 31 33 rings 6 9 10 16 17 21 22 rings 34 0 0 0 0 0 0 0 1 2