20377074 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 13 13 14 16 16 17 17 9 11 12 12 14 15 16 17 10 12 14 13 16 18 12 13 15 19 20 15 17 21 22 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 9 1 10 12 14 3 1 10 9 13 16 18 3 1 11 2 12 13 15 3 1 16 7 10 17 21 3 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 0.894 -2.9199 -0.8598 -2.4936 -0.099 -2.4498 2.755 3.9574 0.0639 0.9246 -1.4916 -1.1939 -0.1665 -0.5664 -1.4876 2.0269 3.1063 1.3783 -0.0595 -0.1226 1.6039 3.8772 2.737 1.424 0.1034 2.7204 1.5734 -1.689 -2.5182 -1.1762 1.0712 0.5038 0.2141 -0.0266 1.1998 -0.197 -0.8061 -1.1278 -0.8287 -0.4405 1.1477 -1.2257 0.47 -1.7881 -1.2199 -0.3816 -1.8982 1.8654 0.8391 -1.2401 -2.4615 -0.1067 2.0618 -0.1419 -0.66 0.618 0.8637 -0.0488 1.6645 -1.0948 -0.1779 0.4645 -0.5469 0.976 2.0285 2.5337 0.151 -0.5659 -1.5708 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0136EDF200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.8156 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17676765362302793121 10948715 1 17752755849520122245 11578080 2 18193250083173377917 12173636 292 17418104221297975496 12423570 1 16543277004673993533 13024252 1 17530683216591399905 13214271 11 17603867793305915412 13538477 17 18335409128652012546 14142880 1 17530954800559433428 14787075 74 17974580392178857992 14817 1 14729439167499748550 15490181 8 17912927179815103917 15852999 172 18057316198068723831 16945 1 18268986501298748243 20525323 117 17603579742644402416 22112679 90 18124901167899204307 22344851 12 17761255310589088949 23419403 2 13514806765277530769 23559900 14 18271799078598470810 2748010 2 17844788455708870865 369184 2 17241042102834080072 81228 2 17344603041370234102 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 364.81 4.61 2.35 2.19 3.51 0.31 -0.26 -0.15 1.15 -1.21 -0.37 -0.06 -0.43 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 702.767 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 222.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 20 7 18 8 11 3 17 9 16 10 4 19 6 14 2 13 12 15 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.29 11 0.43 12 0.58 16 0.29 17 0.29 2 -0.29 3 -0.29 4 -0.29 5 -0.14 6 -0.14 7 -0.29 8 -0.29 9 0.43 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 7 9 10 11 12 13 14 15 rings 17 4 0 4 0 0 0 0 1 1