72088 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 8 7 7 7 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 1 4 -1 1 1 2 2 2 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 3 12 3 5 9 12 28 6 8 16 7 17 18 10 11 19 20 21 12 22 13 23 14 24 15 25 15 26 27 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 2 6 8 16 3 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 2.5297 1.4195 1.8847 2.8792 0.6583 -0.6344 -1.5407 1.5296 1.6734 -2.5184 -1.4107 2.3896 -3.366 -2.2581 -3.2357 0.3682 -1.1731 -0.3817 0.988 1.8396 2.4364 1.3553 -2.6285 -0.6657 -4.1271 -2.1588 -3.8959 2.6185 -0.9044 0.5519 0.3394 -2.4863 1.7754 1.8607 0.6909 3.0201 -0.4021 0.7187 -0.4306 -1.3369 -0.3753 -1.5246 -1.497 1.7242 2.7838 1.9576 3.9193 3.1519 2.9386 -0.3715 1.5855 -0.465 -0.3541 -2.3967 -2.3484 -2.5391 0.9627 -0.102 1.0938 -0.8141 -0.408 0.4354 0.2477 -0.2409 -1.0292 -0.7468 1.0668 -0.3314 -0.9221 0.8913 -0.1032 -1.4671 0.183 1.4998 -0.5516 0.8009 -0.8492 -2.0598 -1.3929 1.8563 -1.6967 1.531 -0.2394 -1.8054 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001199800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.8875 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12553582 1 18266190439124484258 13764800 53 10015575134350928807 16945 1 18338525260295134873 17834072 14 18337655469319522032 17990270 104 18410012164806213629 18186145 218 17967803956225045149 20201158 50 18336260249341154819 20645477 70 18265325295746915791 20711985 344 17977103461799742088 20871999 31 18190746323350228708 21160774 45 16825025746467665959 21501502 16 18337391660039522573 21524375 3 17470170718253061808 23114952 82 18187084004879458365 23419403 2 17547513419561382584 23559900 14 18193829337618752802 257057 1 18338510833568416452 2748010 2 18041842951509341529 5262128 65 18411427201916756239 6338986 31 18411976927665788751 7364860 26 18339363096856314924 74978 22 18408046204035891409 81228 2 18122624951022907464 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 287.88 5.18 2.67 1.1 1.86 0.78 -0.06 -2.73 0.79 -1.99 0.28 0.06 -0.21 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 604.525 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 163.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 14 24 5 16 4 7 11 18 10 6 19 2 25 20 8 26 3 21 13 9 17 12 23 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.02 10 -0.15 11 -0.15 12 -0.16 13 -0.15 14 -0.15 15 -0.15 2 0.11 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.08 4 -0.85 5 0.51 6 0.14 7 -0.14 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 4 cation 1 4 donor 5 1 2 3 9 12 rings 6 7 10 11 13 14 15 rings 15 1 0 1 0 0 0 0 1 1