7749 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 6 6 6 7 7 7 4 5 5 5 6 8 9 7 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 0.7197 -0.66 -1.5882 1.8679 -0.4884 -2.9689 3.1179 -1.4816 -1.4702 1.8537 1.8501 -3.1201 -3.7427 -3.1066 4.0169 3.1375 3.1411 -0.4543 1.3951 -0.8518 0.4002 0.1839 -0.2195 -0.4536 -1.4668 -1.4863 1.0341 1.0323 0.4181 -0.9932 0.4006 0.169 -1.1064 -1.1048 -0.0014 -0.0024 -0.0074 0.0017 -0.0033 0.0094 0.0034 -0.9071 0.8774 -0.8919 0.8965 -0.868 0.0075 0.9014 0.0058 0.8823 -0.8766 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001E4500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.9126 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 16714656 1 18412826893161767815 23552423 10 18188213109042698334 29004967 10 18337114561212175267 5460574 1 9295292741737367074 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 132.32 4.55 1.01 0.59 1.01 0.21 0 -0.93 0.02 -0.15 0 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 235.828 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 86.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 42 41 37 38 18 23 22 3 28 6 39 20 15 32 26 2 36 17 19 14 12 16 10 11 5 35 24 34 27 25 7 21 4 30 31 13 9 8 40 33 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 5 1 -0.43 2 -0.57 3 0.06 4 0.28 5 0.66 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 6 hydrophobe 7 0 0 0 0 0 0 0 1 1