22833294 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 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 12 14 15 15 15 16 16 16 17 17 8 10 11 12 12 13 13 9 11 12 14 15 16 11 13 14 18 13 17 19 20 21 22 23 24 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 1 11 9 12 2 1 10 2 11 13 14 1 1 11 3 8 10 18 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 0.7493 -0.7893 -1.5417 -2.171 -0.3898 -0.9101 -2.9567 0.3958 1.7278 -0.2683 -0.1098 -0.7915 -1.1984 1.1852 2.223 2.9588 1.8869 0.6548 2.2638 1.6572 3.2503 3.3557 3.774 2.7358 2.9136 1.4586 2.6187 -2.6871 0.3835 2.0945 1.7179 -1.3833 -0.8555 1.0057 0.2443 -1.1521 -0.0198 0.9912 -0.5509 -1.1886 0.6577 0.3886 -2.2649 -0.2537 1.7459 0.1979 0.3036 1.4097 -0.2777 0.1492 -2.1724 -3.2603 -1.0978 -1.183 -2.4762 0.1109 2.2241 2.2376 0.3347 -0.4445 0.0093 -0.4731 -1.5138 0.6286 0.6547 0.0368 1.4271 -0.9006 0.4253 -2.2626 1.5369 2.2397 1.5905 -0.877 -0.5944 -1.9448 0.7627 0.4329 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015C688E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 100.9471 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18265903462183728865 10948715 1 18264221209393478280 12423570 1 13218018963156943918 13024252 1 13767920273594465908 144361 1 18336281058273068298 14817 1 10085396493215015516 15557651 10 17410823332455032962 15881359 60 18043227210557303655 16945 1 18261684769349108099 19010151 120 17845111716654727467 20511035 2 18265343819402663114 21501502 16 18263371286820584099 22344851 12 9933202055391670103 2334 1 18338240362181834615 23419403 2 18050247545177111923 241688 4 18045225942233900400 2748010 2 18338804390172060390 5084963 1 17916046683387186328 54276843 12 18198084631715945828 5845 1 14146966891300980141 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 362.94 3.1 2.74 2.17 0.47 0.15 -0.2 0.05 0 -0.22 0.15 -0.61 -0.28 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 702.273 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 219.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.29 10 0.43 11 0.29 12 0.58 13 0.58 14 -0.28 17 -0.3 2 -0.29 25 0.15 26 0.15 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.29 8 0.29 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 3 9 15 16 hydrophobe 7 8 9 10 11 12 13 14 rings 17 3 2 1 0 0 0 0 1 1