5353758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 7 7 7 8 8 8 10 10 10 6 10 5 9 9 8 9 14 6 7 11 12 13 15 16 17 18 19 20 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 -1 2 6 7 1 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 3.3198 -0.5105 -1.5325 -2.7491 0.6576 1.7097 1.6848 -4.0731 -1.5908 3.0842 1.2028 2.6873 1.1113 -2.6671 -4.0331 -4.5571 -4.6374 4.0458 2.691 2.3963 -0.0927 0.5985 -1.45 0.4929 -0.1557 0.5982 2.0893 -0.0854 -0.2377 -1.7574 2.3045 2.5255 2.566 1.4947 -1.1662 0.1361 0.3844 -2.2772 -1.7129 -2.3271 0.2662 -0.0242 0.2287 -0.1192 0.1448 0.0855 -0.137 -0.0981 0.0459 -0.3925 -1.0955 -0.1498 0.6638 -0.2627 0.056 -1.0524 0.711 -0.4126 -1.4117 0.238 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051B11E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 12.634 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.313 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 14405183975906168033 12932764 1 17559116690465090137 14251717 144 18341327816655577382 14252887 29 18342458102283036090 14325111 11 18409447029162747089 14648413 74 18263084486332495808 15477762 27 18412262843897133358 20201158 50 18410856551424700210 20645477 70 18411698794195032383 20871998 22 18269554936627123742 23552423 10 18263081170570081926 3248919 1 18265323074599697721 7364860 26 18341612676525381568 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 187.94 6.62 1.67 0.63 3.94 0.2 0 -1.42 0.21 -1.45 0.16 -0.14 -0.02 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 335.861 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 123.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 43 32 15 45 38 37 36 26 3 24 27 23 35 16 30 42 39 8 29 14 44 12 40 11 28 25 9 41 33 17 4 19 6 22 34 18 5 20 31 7 21 2 10 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.37 10 0.23 14 0.37 2 -0.09 3 -0.57 4 -0.73 5 -0.51 6 0.53 7 0.06 8 0.3 9 0.78 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 10 hydrophobe 1 3 acceptor 1 4 donor 1 5 acceptor 10 0 0 0 1 1 0 0 1 2