7960 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 2 3 4 8 5 9 10 6 11 12 7 13 14 7 15 16 17 18 1 1 1 1 1 1 1 1 1 1 1 1 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 2.2337 1.0402 0.2 0.2 -0.9417 -0.9418 -1.7903 1.7271 0.8254 -0.2369 -0.2368 0.8254 -0.5394 -1.5744 -1.5746 -0.5395 -2.3114 -2.5617 0 0.0001 -1.2747 1.2747 -1.2612 1.2611 0 0.0002 -2.1601 -1.3874 1.3876 2.1602 -1.3367 -2.1433 2.1432 1.3366 0 0 0.9255 -0.6317 -0.645 -0.6449 0.3718 0.3718 0.2524 -1.4851 -0.4799 -1.6459 -1.6458 -0.4796 1.3888 0.2199 0.2199 1.3888 -0.713 1.0308 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001F1800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.7544 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 16714656 1 18410586084417183044 18185500 45 17904199578810438386 20653085 51 13757790494584975434 21040471 1 18194417601365371261 24536 1 18339099128113165605 29004967 10 14562532881697003700 5084963 1 18269283365254043534 5943 1 15679908051413992196 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 150 2.36 1.52 1 0.93 0 -0.01 0 -0.85 -0.36 0.12 0.27 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 271.312 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 97 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 2 1 -0.23 2 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 hydrophobe 6 2 3 4 5 6 7 rings 7 0 0 0 0 0 0 0 1 1