134664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 2 4 17 11 4 5 7 6 8 12 9 13 10 14 9 15 16 11 18 19 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 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 -0.953 -2.0457 0.2512 0.2301 1.4748 1.4419 -0.9338 2.662 2.6462 -2.2006 -2.5731 1.5157 1.4507 -0.7476 3.5971 3.5678 -0.7873 -3.0094 -3.4768 -1.4142 -1.2653 0.7288 -0.6718 1.3831 -1.3806 1.566 0.663 -0.7205 1.208 -0.0965 2.4679 -2.4655 2.5708 1.1839 -1.287 -2.3685 1.9101 -0.0459 -0.4464 0.3375 -0.1063 -0.2312 0.125 -0.1102 -0.3253 0.2513 0.1314 -0.1024 0.4766 0.2047 -0.1972 -0.6986 0.4341 0.2247 -0.7554 -0.2743 1.1082 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00020E0800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.9612 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.307 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18335697264774839704 12524768 44 18340488850586329775 12696612 119 18408608084384174492 14325111 11 18411418388680950440 15775835 57 18342747359138937856 16945 1 18410573972340467292 17844478 74 18260561021273589337 193761 8 15672104327707436660 19973954 147 18410577266564656472 20201158 50 18339358561265037003 20871998 184 18272091638411200895 21040471 1 18339358552865104020 21501502 16 18410573976582654532 23552423 10 18259988201395540484 241688 4 17908414006816452459 2748010 2 18267022760704647676 369184 2 18334572425872534121 5084963 1 18343302582451332040 66348 1 17978509732697176664 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 216.41 3.9 1.77 0.67 0.15 0.01 0.01 -0.02 0.53 -0.16 -0.1 -0.05 0 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 465.739 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 114.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 19 1 -0.46 10 -0.14 11 0.38 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.4 18 0.15 19 0.06 2 -0.49 3 0.03 4 0.1 5 -0.15 6 -0.15 7 -0.18 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 donor 1 2 acceptor 6 3 4 5 6 8 9 rings 7 1 2 3 4 7 10 11 rings 11 0 0 0 0 0 0 0 1 2