199 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 7 9 8 18 19 9 20 21 9 22 23 6 7 10 11 8 12 13 14 15 16 17 1 2 1 1 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 19 20 21 22 23 1.1021 -4.0359 3.005 3.1643 -0.9762 -1.8095 0.478 -3.2743 2.3464 -1.416 -1.0154 -1.3758 -1.7582 1.004 0.5122 -3.7354 -3.331 -5.0146 -4.013 2.5333 3.9776 4.1301 2.8397 -0.1467 -1.0376 -1.4693 0.5968 1.1439 0.0369 1.1289 0.0465 -0.2996 2.1205 1.0244 -0.9422 0.1486 1.9582 1.2852 1.0041 -0.0523 -0.9583 -0.9453 -2.2281 -1.6091 0.3671 1.5114 -0.3306 0.3871 -0.2978 0.6514 -0.436 0.2218 0.0246 -0.2208 0.0004 -0.2017 -1.5258 -0.0171 1.3125 -0.4636 1.1097 0.0461 -1.3103 0.1142 1.4018 -0.7777 -0.0469 0.8595 0.9444 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000000C700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 10.4551 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.428 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 18334292076230223349 12932764 1 17060044948113606928 14325111 11 18412543189097043453 177051 138 18410857650672454023 20201158 50 18333169474789685987 20281407 28 18335424556079581041 20645477 70 18129934581723178415 20653085 51 9007050292506471997 22485316 2 18410288116855830319 3248919 1 14634872994199077048 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 165.29 6.59 1.25 0.69 2.41 0.07 0.01 2.65 0.68 -0.23 -0.06 -0.04 -0.03 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 298.23 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 102.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 50 40 5 32 48 34 3 49 30 41 31 39 11 46 10 33 28 42 9 45 23 37 43 25 36 13 35 38 44 19 4 18 2 20 21 12 29 27 7 16 26 15 47 17 14 8 6 24 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.7 18 0.36 19 0.36 2 -0.99 20 0.4 21 0.4 22 0.4 23 0.4 3 -0.85 4 -0.85 7 0.25 8 0.27 9 0.55 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 5 1 2 cation 1 2 donor 1 3 donor 1 4 donor 4 1 3 4 9 cation 9 0 0 0 0 0 0 0 1 2