67748378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 11 12 13 14 15 16 17 19 2 10 14 11 15 12 14 13 15 10 18 11 19 16 18 17 19 18 25 26 12 13 16 17 20 21 22 23 24 1 1 1 1 1 1 2 1 2 2 1 2 1 1 2 1 2 1 1 1 1 1 2 2 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 24 25 26 0.3634 -0.8179 1.9725 -2.5067 1.6086 -1.8243 3.932 -4.1043 3.1258 1.4842 -1.8295 2.4703 -2.8671 0.7069 -1.2724 3.7335 -4.0385 2.8728 -3.0094 -0.001 -0.6654 4.5853 -4.9179 -3.0973 4.0527 2.3766 0.976 0.5967 2.3139 0.1829 -1.0997 -0.1105 -0.8103 -0.9124 -2.8804 0.2017 0.0962 1.0496 -0.1541 2.2358 0.6295 0.4995 -0.678 -1.5181 -0.6184 3.0541 0.9863 1.0564 -0.9159 -0.8186 -3.2544 -3.4631 -0.1965 -0.6052 0.5718 -2.0002 -0.3996 1.4894 0.2887 1.1507 -0.4538 -0.0989 0.1639 0.3793 -0.7197 0.2173 -1.897 0.5722 -0.182 -0.1728 1.8926 0.2403 -2.7188 0.9401 -0.7661 2.9551 -0.3042 -0.8008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0409C21A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 37.1402 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.489 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 16081095891483607807 11471102 22 18411981377383847568 11582403 64 16025832323779592845 11796584 16 17024293155442967906 12202030 40 18040438784581255811 12236239 1 17274821393362140053 12363563 72 18265330612705541858 12553582 1 18272649009492157598 12596602 18 17131548452625974723 13140716 1 18054497274004732160 13296908 3 18334009463007915102 13538477 17 16773511195897406069 13583140 156 17917148429015102785 13965767 371 16483919478242473217 14115302 16 14056993975185911049 14252887 29 18413387623107681698 14386348 63 18040716973966189371 15375462 189 17703787028939253096 15422964 175 18409453544454035866 15635459 17 18333166163401789730 16945 1 18342169003596897988 1813 80 17917165900968605604 19049666 15 18042391461508588893 19141452 34 18114468972080339851 19862831 5 13479133509977815115 200 152 18201428212485286693 20645477 70 18337939169052427415 21427221 339 17273717389140557082 22112679 90 16845287293246741153 22445834 79 17918273164278938933 2255824 54 18200313367745577748 23526113 38 18116974633702653876 23557571 272 17313098653195351844 23559900 14 17168130227211559264 2748010 2 18055057780153520964 31174 14 18409734005581198265 3286 77 18336270123592248747 458136 41 18193847165595475300 474 4 17342923052180697456 6049 1 18113613495439654493 7097593 13 17775013344815562139 77492 1 17346596425849469989 81228 2 17976806602567285744 90316 7 16773801372541227481 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 346.18 7.37 1.96 1.46 0.93 0.26 -0.14 3.12 1.37 -2.38 -0.01 1.68 0 1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 793.68 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 173.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 3 5 4 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 0.3 10 0.11 11 0.11 12 0.23 13 0.23 14 0.04 15 0.04 16 0.16 17 0.16 18 0.72 19 0.47 2 0.3 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 3 -0.57 4 -0.57 5 -0.57 6 -0.57 7 -0.62 8 -0.62 9 -0.9 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 9 donor 3 1 3 14 cation 3 2 4 15 cation 3 2 6 11 cation 3 6 8 19 cation 4 5 7 9 18 cation 5 1 3 10 12 14 rings 5 2 4 11 13 15 rings 6 5 7 10 12 16 18 rings 6 6 8 11 13 17 19 rings 19 0 0 0 0 0 0 0 1 3