3675 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 2 5 17 21 22 4 5 11 12 6 7 13 14 8 15 9 16 10 18 10 19 20 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 20 21 22 3.3545 4.2347 0.9643 -0.4414 1.9824 -1.1008 -1.0967 -2.4153 -2.4113 -3.0705 1.1261 1.1288 1.8176 1.8034 -0.6007 -0.5935 3.5262 -2.9286 -2.9214 -4.0938 4.1792 5.194 -0.0187 0.0116 0.0023 0.0008 0.0068 1.2082 -1.2079 1.2071 -1.2089 -0.0014 0.8745 -0.8741 0.899 -0.8683 2.1565 -2.1554 0.7975 2.1472 -2.1498 -0.0022 0.9244 -0.0765 0.2822 -0.8405 0.9374 0.4389 -0.2131 0.2082 0.203 -0.2582 -0.2636 -0.4942 1.5848 1.5786 -0.8329 -0.8523 0.3862 0.3768 0.8681 -0.4384 -0.448 -0.8578 -1.2917 -0.508 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000E5B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 16.6008 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 16.548 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12716758 59 18412256255248522403 12897270 3 18412539924911245098 12932764 1 18410851066608713994 13024252 1 17458347450907713435 14325111 11 18336262353817075162 14993402 34 18113330916808920229 15775835 57 17749388126707806100 20201158 50 17846781797423433830 21040471 1 18195225742902312705 21061003 4 16845578642315933082 23552423 10 18188762993584130121 23559900 14 18272927199156191594 2748010 2 17977645822128072835 528716 315 18335143110930271166 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 195.83 5.89 1.21 0.83 6.48 0 -0.03 0 1.82 -1.02 0.01 0.25 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 392.101 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 114.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 3 5 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.63 10 -0.15 15 0.15 16 0.15 17 0.36 18 0.15 19 0.15 2 -0.72 20 0.15 21 0.36 22 0.36 3 0.14 4 -0.14 5 0.27 6 -0.15 7 -0.15 8 -0.15 9 -0.15 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 donor 1 2 donor 6 4 6 7 8 9 10 rings 10 0 0 0 0 0 0 0 1 1