16745474 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 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 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 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 27 27 28 28 30 31 31 32 32 32 33 33 33 34 34 7 10 16 17 29 32 30 12 13 17 15 16 42 43 24 30 52 11 12 14 13 35 36 37 38 16 39 15 40 41 18 19 20 21 22 23 24 44 25 45 27 46 28 47 26 26 48 49 29 50 29 51 31 33 34 53 54 55 56 57 58 59 60 1 1 2 2 1 1 2 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 10 1 11 12 14 3 1 13 6 11 16 39 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 -0.7323 -4.0069 -5.0467 -3.6748 4.3878 -2.8307 0.3377 -3.4581 5.4694 -0.6401 -1.2251 -1.5487 -2.7221 0.8337 1.2049 -3.4646 -3.9758 2.4749 -3.8974 3.3726 2.7759 -4.217 -3.5028 4.5712 3.9746 4.8722 -4.1422 -3.4279 -3.7478 5.3442 6.5084 -4.0155 7.9012 6.2476 -0.8317 -0.982 -1.1855 -1.7047 -3.1856 1.3752 1.0179 -3.0105 -3.922 3.1093 2.0939 -4.5248 -3.2508 4.2091 5.8025 -4.4041 -3.1196 6.311 -5.0627 -3.3276 -3.9021 8.6493 8.1453 8.0026 7.0385 5.2471 -2.5874 -3.0072 -0.7356 5.0422 0.3962 -1.1146 -2.153 -4.6924 0.6796 -1.8876 -2.7396 -0.6568 -2.4479 -1.5881 -1.5847 -3.3874 -0.3429 -1.0044 1.0648 -0.4362 -1.0259 1.427 2.0391 0.1106 -0.4791 0.0891 2.7635 3.3756 3.7379 0.7938 1.4689 5.3425 1.3858 2.154 -2.3933 -3.8007 0.1419 -0.2612 -2.4721 -2.4015 -0.6417 -4.9769 -5.4207 -0.4539 -1.462 0.6744 1.7675 -0.4956 0.5116 2.975 4.1302 1.0609 5.1032 4.8624 6.4239 1.7216 0.3515 2.0092 2.665 2.2345 0.9594 0.5682 -1.4071 0.6283 -1.9167 -0.7942 1.778 -0.8992 0.1372 -0.29 -1.4196 -0.2502 -1.3683 -0.4427 1.0019 -0.4665 -0.9497 1.4865 -0.5374 0.5827 2.8484 0.7712 -1.4541 1.0407 3.3065 2.4025 1.1629 -1.0624 0.2461 -1.2556 -1.9372 1.9808 -1.3882 -3.0623 -2.3838 -1.308 -0.9056 0.758 -2.361 -0.9371 -0.9538 -1.7646 -0.3663 -0.4611 3.5731 1.4928 -2.476 4.3668 2.7738 2.194 -1.7809 0.5618 2.1947 2.6852 2.1102 -2.1147 -1.1245 -0.4944 -3.6023 -3.4744 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FF840200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.1372 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.848 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 2 18188217515869672108 10615611 76 18041277677667636420 10670039 82 18413671326913962700 10917259 128 18410566315733526008 10937287 8 17911221842377133659 11049842 53 18267856208348165946 11059845 2 17980165653507855258 11135609 149 15267342886786931658 11578080 2 18058189270288717687 12107183 9 17761745413370770914 12655364 74 18048066191391817680 12788726 201 18189611807945199091 13617811 41 18126273384197369511 14347329 18 18343022177433200340 14400156 266 17917985115194986965 14664723 55 18266470810469251756 14747281 78 16772687507317448397 14950920 106 16443907128915855761 15001296 14 18265886037486299520 15021287 119 17242993693435387722 15163728 17 18199186192001099511 15297060 5 18058738970531696704 15513586 35 17822300123006837661 15684389 69 18334869303520431753 16120349 67 18057897848215033480 16991981 162 18118693346713405846 1768 23 18261402096272207344 19304671 126 15983677949987672769 21033650 10 18340208583107528162 21120745 212 18337111297612082223 21458453 9 13046526288332967748 21796203 349 18046930426994557747 22122407 14 16878772790937082596 24771750 20 17843972442462890607 249057 25 17968358140224354266 2835447 4 15720786025313291424 3552219 110 17823422767950747695 376196 1 17628336192148281855 38570 142 17822021891500003454 397830 11 10881684659245664382 4258327 124 17967807246127698823 44280116 191 17053876481845648576 4616759 239 16662615621514599904 46194498 28 16915924357269281264 50677037 204 18114747148258871804 508706 21 18131342020967904649 550186 7 18272930539897528095 6034566 193 18266463101277151137 6058803 2 18116411705277713554 6608658 132 18334852839950501949 6700243 42 17986401194386604278 7808743 9 18410856533896372597 9849439 229 18054219930850350881 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 650.43 16.26 5.85 2.79 25.19 3.88 1.03 13.36 -6.44 -13.13 0.41 5.02 0.79 -5.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1410.649 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 117 164 83 206 102 219 94 129 56 21 86 168 124 57 227 205 54 200 115 174 216 112 214 171 195 17 92 161 160 177 130 72 173 14 228 172 106 193 32 84 213 207 159 188 48 208 141 178 167 170 131 105 163 210 2 78 97 60 95 175 140 91 79 50 176 179 162 100 90 77 146 114 136 5 158 29 67 126 15 201 122 157 38 27 149 111 107 85 116 135 209 142 199 58 134 39 81 101 143 75 151 204 148 224 181 197 147 190 89 51 118 139 99 36 183 18 221 212 62 138 53 42 103 121 144 76 192 153 66 133 191 217 154 68 109 215 3 7 166 220 16 132 10 198 186 127 119 80 156 150 35 22 194 182 222 184 155 28 64 180 189 6 93 63 169 41 71 203 37 24 34 61 9 165 44 52 96 225 33 113 152 128 70 218 145 196 43 185 65 31 98 123 12 202 88 226 223 74 125 49 55 187 59 120 73 46 211 30 110 4 45 40 82 25 137 104 19 13 26 11 23 108 69 47 8 20 87 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 46 1 -0.22 10 0.28 12 0.3 13 0.36 14 0.06 15 0.3 16 0.57 17 0.54 18 0.09 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 0.62 31 -0.12 32 0.28 33 0.14 34 -0.3 4 -0.36 42 0.37 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.37 59 0.15 6 -0.66 60 0.15 7 -0.51 8 -0.8 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 7 10 14 15 rings 5 6 10 11 12 13 rings 6 18 20 21 24 25 26 rings 6 19 22 23 27 28 29 rings 34 2 1 1 0 0 0 0 1 4