21300980 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 16 16 9 9 9 9 8 8 8 7 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 2 2 3 4 5 6 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 17 18 19 20 21 21 22 22 22 23 23 23 24 24 25 26 27 28 28 28 30 30 30 32 32 32 33 33 33 11 14 12 16 20 29 29 29 19 30 31 32 31 13 14 12 13 34 35 23 15 20 21 18 24 18 19 28 36 27 25 26 37 25 26 29 38 39 40 27 41 42 43 44 45 46 47 31 48 49 33 50 51 52 53 54 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 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 -0.7811 1.1864 -4.6412 -3.6773 -4.406 -5.6812 4.3744 4.9971 4.6619 -3.0626 -0.9896 0.111 -2.26 -2.3869 -2.896 2.1436 2.8485 2.101 3.6384 -4.0196 -2.2606 -3.8727 -2.8229 2.9335 -4.508 -2.7491 3.681 2.7913 -4.3958 4.6057 4.7512 5.1607 5.4246 -0.3032 0.7007 1.4843 -1.3895 -2.857 -3.843 -2.2181 2.996 -5.384 -2.2422 4.3057 3.787 2.4168 2.1256 3.7571 5.5355 6.0063 4.2486 6.3241 4.5954 5.5549 1.7656 4.8076 0.614 -4.4381 -4.4822 -3.7251 -0.1667 -3.1001 -2.8226 2.6849 3.4673 4.3635 3.7664 1.5789 0.2443 3.3098 1.4325 2.6009 0.9729 -0.1937 -0.6084 -2.3374 5.1209 2.8501 -1.4846 -1.8993 1.6816 0.6856 -3.7171 -0.9235 -2.376 -4.5086 -5.1631 5.3012 3.9413 2.9574 -0.2866 5.6512 5.0768 5.7054 3.3948 -1.8166 -2.5481 1.3773 0.6322 -0.3302 1.1682 -0.8627 -0.584 -4.6888 -4.9247 -4.7442 -4.9763 -6.2431 0.8911 -0.1508 1.6827 -1.4213 0.621 -0.9693 -0.7596 1.188 -1.079 0.0959 0.8477 1.2556 0.4019 0.3155 0.1101 -0.3396 -1.6871 -1.5402 -0.6333 0.811 -0.7925 -0.2934 0.2273 0.714 0.6092 -0.9943 0.5673 -2.9788 -0.5104 0.4268 0.0567 0.9944 2.3336 1.6432 2.076 -2.3625 -1.3586 1.1842 -0.1679 -0.4731 1.6527 1.1598 -1.7033 1.4018 -3.4313 -2.8138 -3.7024 1.1194 0.8948 0.3212 0.5523 2.7967 3.0239 2.2223 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014506F400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.9612 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.455 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10254770 206 18121206593860349779 10622 236 18261110717100606794 10928967 22 18195552438993752881 11408170 253 13586677356920595375 11621639 208 16178489871627441310 11763389 116 17038096226553951860 11963148 33 18336263458530940768 12107183 9 18200333094973474257 12174731 88 17901662666510343106 1361 2 17548697838655537089 14114206 34 14346073062592583980 14705955 166 16695522544567360600 15320294 125 17539694599703664326 16728300 4 17826810139541747233 17492 89 18411982481443663244 19301676 85 18410567363230259383 19319366 153 17761213610951956124 20775530 9 18412268320175835644 229767 44 17689433781028211034 23516275 137 15397165814444144053 25222932 49 18127977614477217364 3383291 50 17980477858838424417 3882209 13 18125407926490161094 3886686 26 18123750846734801518 4017518 198 17111841571209547724 4394409 98 17830728751722877869 4756261 7 18051384531349828592 484985 159 17612019383720347756 50080093 196 17407386400994163110 5085150 59 17327169954142586088 56633871 153 18341624719687428985 6201320 77 17243617249872575745 6201460 15 18261675857562033986 66674814 147 17675925379107129482 6823239 73 17056158273278518877 9831232 110 17760926647556316479 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 635.14 13.06 9.26 1.73 7.67 3.8 0.62 20.31 -2.55 -1.66 -2.06 1.73 0.57 -5.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1330.767 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 365.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 56 82 33 97 90 100 134 117 46 133 203 108 32 53 60 106 19 212 68 88 206 66 45 3 7 43 78 121 64 95 110 49 38 105 99 31 207 55 191 94 81 114 213 63 102 91 141 129 72 84 131 119 52 71 122 73 186 125 198 8 29 50 25 18 189 5 107 138 26 21 77 86 4 120 109 17 211 118 104 59 11 51 57 172 126 136 58 85 202 14 92 135 98 127 70 42 146 187 44 20 12 185 80 101 65 76 47 215 96 6 111 87 10 139 35 62 112 41 2 9 214 61 209 123 75 69 208 34 79 124 130 199 166 16 54 176 67 145 103 210 89 197 22 113 195 216 193 201 37 28 155 74 161 15 24 140 83 13 174 156 169 163 137 182 23 173 217 115 162 93 171 183 153 196 184 27 170 192 30 147 167 200 160 149 150 204 132 158 190 168 152 179 194 143 188 48 178 175 116 157 40 180 205 128 39 151 177 181 159 148 165 164 36 144 142 154 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 -0.57 11 -0.14 12 0.41 13 0.05 14 0.33 15 0.05 16 0.1 17 -0.14 18 -0.15 19 0.08 2 -0.33 20 0.19 21 -0.15 22 -0.14 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 1.16 3 -0.19 30 0.34 31 0.66 32 0.28 36 0.15 37 0.15 4 -0.34 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.34 6 -0.34 7 -0.36 8 -0.43 9 -0.57 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 6 1 10 acceptor 1 7 acceptor 1 9 acceptor 5 1 10 11 13 14 rings 6 15 20 21 22 25 26 rings 6 16 17 18 19 24 27 rings 33 0 0 0 0 0 0 0 1 1