11807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 4 17 3 15 16 4 5 6 7 8 9 10 11 12 13 14 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 2.0482 -1.5032 -0.4059 0.9215 -0.5379 -0.5227 1.0058 0.9964 0.2474 -0.4583 -1.5019 -1.4995 0.2389 -0.4077 -2.3998 -1.4637 2.1027 -0.0091 0.26 0.0004 0.203 0.984 -1.4384 -0.476 1.226 0.8198 2.0234 0.8732 -1.6134 -1.6549 -2.1674 0.1555 1.2265 -0.9611 -0.0743 0.9561 0.015 0.768 -1.1559 -0.5091 1.625 1.1547 -1.9022 -0.8163 -1.6664 -0.9757 -1.2661 0.3014 0.4824 1.2784 -0.2615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002E1F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.959 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 137420 1 9638656371880415027 139733 1 8212216678213865374 16714656 1 18334019388751117830 20096714 4 16702306706638856120 24536 1 17559371725818351160 29004967 10 17095809930918729496 5943 1 12352871150945262951 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 112.63 1.74 1.16 1.1 0.92 0.05 -0.1 -0.02 -0.18 -0.35 0.45 -0.28 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 198.652 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 75.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.68 15 0.36 16 0.36 17 0.4 2 -0.99 3 0.27 4 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 2 cation 1 2 donor 3 3 5 6 hydrophobe 6 0 0 0 0 0 0 0 1 1