5885 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 73 74 75 76 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 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 18 -1 22 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 13 14 16 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 30 31 31 32 32 32 33 33 34 34 35 36 36 37 37 38 39 40 41 41 42 42 43 43 45 45 46 47 6 13 14 15 8 12 16 17 11 12 18 19 30 31 34 35 28 29 61 36 32 63 33 64 37 69 70 72 48 30 38 39 35 41 42 39 40 38 47 44 47 44 73 74 48 75 76 29 30 49 31 50 51 36 52 33 34 53 35 54 37 55 56 57 58 59 60 40 62 44 43 65 45 66 46 48 46 67 68 71 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 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 2 2 1 1 1 1 1 2 1 1 1 28 6 30 29 49 2 1 29 7 28 31 50 1 1 30 4 21 28 51 1 1 31 4 29 36 52 1 1 32 9 33 34 53 1 1 33 10 35 32 54 2 1 34 5 32 37 55 1 1 35 5 22 33 56 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 5.7995 -1.7668 -4.7152 1.337 -2.7884 4.7679 3.7894 -0.6488 -4.3668 -3.8322 -4.6763 -3.1739 5.3551 7.1929 5.8652 -1.8072 -1.5401 -4.9165 -5.6356 -0.7681 2.1694 -1.7724 1.0364 3.9229 3.676 1.9032 -2.2854 3.399 3.0793 2.5295 1.5896 -4.696 -3.8983 -4.1532 -2.5385 0.7081 -4.9251 2.8229 1.1034 2.105 -1.9348 -0.9435 -1.2323 2.569 -0.2151 -0.3643 4.2753 -1.4013 3.079 3.3379 3.0108 1.3056 -5.7779 -4.3285 -4.1141 -1.9294 0.9031 0.8796 -4.6438 -6.003 3.525 0.4153 -4.8608 -4.7444 -2.6305 -0.8722 0.4595 0.2075 5.7933 8.01 5.1584 -2.328 1.0761 2.2596 -2.4164 -2.8308 1.8802 2.7849 2.7346 1.2879 -0.9904 1.1832 2.9264 3.0365 -3.3375 -4.123 1.2994 2.7928 1.2866 1.1175 3.3772 4.1707 1.5635 3.8498 2.5968 1.2885 -0.6527 -1.8453 -2.0053 -2.1678 -4.3678 -4.8834 1.8735 1.5256 2.8429 0.5594 2.7024 -2.4094 -2.7372 -1.0359 -2.1607 3.2195 0.1073 -1.8517 -0.7949 -2.6763 -0.6447 -2.772 -0.3233 -3.9789 -2.5059 -1.2669 -3.4516 0.9754 1.5553 3.7213 0.2371 3.182 -2.4524 -2.2296 -0.9023 -2.8496 2.6763 4.2863 0.2389 -0.0751 3.7573 0.0096 -3.0734 -4.4441 0.015 -3.7172 -3.2495 -1.0585 1.6256 1.4275 -3.7972 4.209 -4.5957 -5.8246 2.7907 1.7021 -1.1248 -1.0905 -0.8298 0.9804 -1.055 -0.0866 1.7544 0.0523 -2.1829 0.3625 -1.6136 -0.2929 -2.5621 -0.8223 -1.0414 -1.9243 -1.9335 -1.8329 0.3635 4.3565 -0.1022 0.9778 -1.4647 0.6259 -0.4012 -1.9238 2.7396 -0.1599 0.5187 0.6301 0.8161 -1.1495 0.0966 -1.5309 -0.2544 -0.3121 -0.8871 -0.0739 -0.9507 -0.9254 1.5505 1.4775 2.7032 -1.0786 2.6281 3.2443 0.3971 3.3321 -1.2089 -0.0786 1.5616 1.7597 -0.9958 0.9681 -2.6181 -0.8531 -1.2426 -0.4854 0.1608 -0.9407 2.1851 -1.1598 -2.9779 0.462 1.0627 0.9534 3.0384 4.1446 -3.3715 -1.2679 0.9238 -2.7546 -2.4292 -2.0184 3.1546 1.9043 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000016FD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.6226 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 142.8 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11578080 2 17386873671922264134 12156800 1 17758077481292529810 12608794 3 17910974443380877387 13383661 66 17700711815223382390 1361 2 17691109853329627775 13636023 20 17844797286140519386 140371 6 17971194961469309013 14068700 675 17559688423795775160 15001296 14 17971743386197062005 15324884 4 17471855182745391440 15406563 42 17967537891395969678 16112460 7 18127416657299210089 20764821 26 18335707074886306120 3493558 16 18341606014893578743 469060 322 18263937685960181524 57527452 28 17484818351970320287 5776283 40 18191036612064113046 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 864.72 11.88 6.62 2.97 5.87 2 -3.06 -4.7 7.24 0.49 2.56 -1.54 -0.17 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1813.985 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 492.7 Conformer RMSD 7 2009.12.11 1.8 Diverse Conformer ID List 6 2012.02.08 1 206 73 202 63 193 5 171 75 142 16 160 210 119 223 7 153 32 150 8 190 173 146 197 4 125 101 2 117 170 14 203 140 214 13 122 46 98 48 143 195 199 100 218 12 126 219 183 71 168 167 15 84 198 65 188 11 59 194 37 151 216 20 172 22 99 132 131 82 49 220 113 26 87 133 180 191 124 176 102 39 96 21 41 192 3 178 28 179 55 43 83 33 211 200 115 147 207 67 189 17 182 81 86 187 105 181 95 66 76 221 185 136 217 103 114 77 110 175 35 141 108 204 56 134 149 69 64 213 152 51 184 25 112 128 215 80 130 70 154 90 157 78 89 23 6 165 148 127 121 19 106 137 88 208 97 107 9 177 186 111 201 91 109 44 72 209 24 116 47 164 158 196 45 156 212 27 159 54 93 38 104 145 60 85 79 161 94 155 36 163 139 162 40 31 34 135 53 222 57 68 118 58 50 52 42 123 166 29 10 129 62 18 120 174 61 30 74 138 169 92 144 205 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 64 1 1.51 10 -0.68 11 -0.55 12 -0.54 13 -0.77 14 -0.77 15 -0.7 16 -0.77 17 -0.7 18 -0.95 19 -0.95 2 1.51 20 -0.57 21 0.05 22 -0.21 23 -0.57 24 -0.57 25 -0.62 26 -0.9 27 -0.8 28 0.28 29 0.28 3 1.44 30 0.54 31 0.28 32 0.28 33 0.28 34 0.28 35 0.77 36 0.28 37 0.28 38 0.11 39 0.04 4 -0.56 40 0.23 41 0.21 42 0.21 43 0.09 44 0.41 45 -0.15 46 -0.15 47 0.47 48 0.54 5 -0.56 6 -0.55 61 0.4 62 0.15 63 0.4 64 0.4 65 0.15 66 0.15 67 0.15 68 0.15 69 0.5 7 -0.68 70 0.5 71 0.15 72 0.5 73 0.4 74 0.4 75 0.37 76 0.37 8 -0.55 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 28 1 10 acceptor 1 10 donor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 26 cation 1 26 donor 1 27 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 7 donor 1 9 acceptor 1 9 donor 3 21 23 39 cation 3 21 24 38 cation 3 24 25 47 cation 4 1 13 14 15 anion 5 21 23 38 39 40 rings 5 4 28 29 30 31 rings 5 5 32 33 34 35 rings 6 22 41 42 43 45 46 rings 6 24 25 38 40 44 47 rings 48 8 8 0 0 0 0 0 1 6