244162 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 6 14 26 14 6 7 15 16 6 9 10 14 17 18 11 12 13 11 19 12 20 21 22 23 24 25 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 0.6444 5.2588 3.8173 1.5508 -0.9855 0.426 2.9263 -3.5872 -1.2156 -2.0017 -2.5346 -3.3207 -4.9976 4.0193 1.4619 1.4491 3.0368 3.0534 -0.4303 -1.8161 -2.7301 -4.1323 -5.6565 -5.0832 -5.3552 5.9626 2.1014 0.0389 -1.7186 -0.1312 0.4061 0.892 0.5256 -0.4888 -0.9504 1.3341 -1.4041 0.8804 -0.9742 -0.5113 -0.7436 -0.7721 1.1408 1.1641 -1.6971 2.4037 -2.4732 1.6032 -0.2717 -1.9366 -1.094 -0.6443 0.0004 0.0149 -0.0146 0.0128 0.0022 0.004 -0.011 -0.0006 0.0084 -0.0054 0.0069 -0.0068 -0.003 -0.0082 0.9178 -0.8709 -0.9109 0.8703 0.0161 -0.0099 0.0137 -0.0111 -0.5244 -0.5191 1.0244 0.0223 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003B9C200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 29.8436 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.429 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18131630071507923096 10968037 39 18408606989241217734 12032990 46 18411139125538284369 12670543 26 18262504941358451831 12815109 37 18411417328008430310 13288520 33 18411702088756318375 13690532 89 18410292527781916567 13862211 1 18411414034006300383 14115302 16 17676496093697081791 14123238 8 18412826893356888086 14252887 29 17918001564001897078 15048467 5 11530750497773985303 15196674 1 18338797814809433442 15242433 33 18408325488542357862 15536298 74 18341330106036585408 17804303 29 18341896303043129265 17834072 33 18337392737886215204 17834072 8 18260819407075679749 18186145 218 15864075394515952572 18522853 276 18341895199051813993 200 152 17988636407225885181 20645477 70 18411700972228702598 20871999 31 18114176410959360917 21267235 1 18410302418722619946 22485316 2 18410571769343971794 2297311 6 18202014209238707580 23402539 116 18059850671761507205 23463225 33 18410294687992295494 23559900 14 18339636862361565176 42 15 18412265038361651411 4214541 1 18410856529675570084 5104073 3 18412262817863579832 559249 180 18188765025114561522 7364860 26 18196653114690002520 77779 3 18410857646667468072 8809292 202 18188776166296644211 9709674 26 18411426085510576654 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 270.51 9.65 1.61 0.6 5.62 0.19 0 -3.46 -0.01 -0.19 0 -0.07 0 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 558.88 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 154.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 32 22 16 21 27 31 25 18 26 23 29 19 7 28 20 9 30 14 24 6 4 5 15 2 3 33 17 11 12 10 13 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 0.66 19 0.15 2 -0.65 20 0.15 21 0.15 22 0.15 26 0.5 3 -0.57 4 0.06 5 0.09 6 0.42 7 0.06 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 14 anion 6 5 8 9 10 11 12 rings 14 0 0 0 0 0 0 0 1 2