641294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 4 11 12 5 6 9 7 8 7 13 8 14 15 16 10 17 12 18 19 20 21 22 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 9 3 17 10 18 12 2 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 3.6449 -5.1706 -0.3897 2.3222 0.0137 0.5628 1.3696 1.9188 -1.8034 -2.8215 4.5656 -4.2124 -0.6913 0.2662 1.6787 2.6051 -2.0289 -2.6894 4.5287 4.4223 5.571 -4.3414 0.6474 0.4358 -0.3061 0.3343 1.0288 -1.3209 1.349 -1.0008 -0.6411 0.1984 -0.4386 -0.2863 1.8501 -2.3669 2.3904 -1.8376 -1.6632 1.2227 -1.0762 -1.0078 -0.0072 -1.3344 0.074 0.2328 -0.1263 0.0082 -0.1529 -0.0324 -0.0857 0.0348 -0.1961 0.0905 0.1689 -0.0158 -0.2436 -0.0089 -0.1109 0.1068 -0.4943 0.4164 -0.7209 1.0937 0.2116 -0.3332 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009C90E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.4776 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18408605872359790564 11062470 55 17704354381218315245 11401426 45 18272083911522052210 11471102 20 18410008840490860213 12032990 46 18409169887808129110 12346645 6 18201722825255597374 13380535 76 18411983576454991695 13690532 89 18409448076965962274 13922767 16 18342737446391413393 14252887 29 18271535220870953926 14325111 11 18338516459859380253 18522853 276 18343302556940276929 20279233 1 17894357674585092403 20645477 70 18340202978054166791 20871998 22 18197500619275014774 23402539 116 16128370463551433081 23402655 69 18342168930851388645 366044 4 18411981381673793474 42 15 18333450941323940547 42788 4 18411138038927298281 528886 8 18411976987863987138 53655031 270 18341613698263075624 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.22 8.46 1.21 0.62 5.21 0.04 0.01 0.19 -0.81 -0.49 0.03 0.01 -0.01 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 483.585 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 135.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 10 -0.14 11 0.28 12 0.5 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.57 22 0.06 3 0.03 4 0.08 5 -0.15 6 -0.15 7 -0.15 8 -0.15 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 3 1 1 acceptor 1 2 acceptor 6 3 4 5 6 7 8 rings 12 0 0 0 1 1 0 0 1 1