12180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 7 7 7 6 7 6 4 5 8 9 6 10 11 12 13 14 15 16 17 1 1 2 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 1.6071 0.7355 -1.9096 -0.7275 -3.236 0.5977 2.9329 -1.8646 -1.8553 -0.7743 -0.7632 -4.0682 -3.3254 -3.336 3.0989 3.6393 3.0963 -0.7665 1.3696 0.3924 -0.5733 -0.3493 0.1541 -0.227 1.0189 1.0698 -1.1968 -1.2192 0.3613 -0.9557 -1.0103 0.3694 -1.0613 0.376 0.0017 -0.0075 0.0197 -0.0012 -0.0113 -0.0031 0.0016 0.9186 -0.841 -0.9011 0.8833 0.0055 -0.9184 0.8556 -0.9006 0.0057 0.8999 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002F9400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.9541 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 17131832062301365755 14325111 11 18410856559893042627 20096714 4 18339361975932842369 29004967 10 18409451362462995530 5460574 1 9223229645904335747 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 132.32 4.6 0.97 0.59 0.81 0.21 0 -0.72 0.01 -0.15 0 0.04 -0.01 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 235.957 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 86.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 13 8 6 12 10 7 11 4 14 2 5 9 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.43 2 -0.57 4 0.06 6 0.66 7 0.28 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 2 1 2 acceptor 1 5 hydrophobe 7 0 0 0 0 0 0 0 1 1