6926661 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 27 28 29 30 31 32 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 5 10 6 7 18 19 8 9 10 10 11 11 8 20 21 9 22 23 24 25 26 27 12 13 14 15 28 16 29 17 30 17 31 32 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 27 28 29 30 31 32 -0.7683 -5.0384 -2.3926 -0.0015 0.889 -3.9153 -4.7755 -2.6481 -3.4981 -1.1003 1.076 2.408 2.6065 3.4932 3.8968 4.7834 4.9852 -5.9021 -5.2195 -3.8233 -4.1994 -5.6436 -4.6964 -2.7375 -1.8194 -3.3279 -3.6448 1.7791 3.3725 4.0544 5.6312 5.9898 2.1816 -0.9146 0.058 -0.2039 1.95 -1.8079 0.522 -1.3681 0.962 0.5197 0.6476 0.1025 -1.2624 0.9421 -1.7905 0.4141 -0.9522 -1.2117 -1.0275 -1.7301 -2.8289 1.0889 0.6108 -1.539 -1.9893 2.0034 0.9517 -1.9396 2.0098 -2.854 1.0661 -1.3632 -0.2781 0.0675 0.1262 0.0987 -0.2904 -0.3456 -0.2389 0.3716 0.4648 0.0108 -0.0773 -0.0301 -0.2261 0.2109 -0.1807 0.2562 0.0605 -0.407 1.0748 -1.4342 -0.0752 0.1098 -1.3277 1.4516 0.0118 0.1794 1.5525 -0.4222 0.3759 -0.3346 0.4457 0.0959 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0069B14500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.4704 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.751 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11806522 49 18408886252325666476 12032990 46 18410013217379182252 12107183 9 17623016689861664882 12555020 224 18409720777878791319 12596602 18 16200146633851863642 13167823 11 18413669119021405255 13288520 33 18411139125617321301 13544653 18 18408891745298720296 13583140 156 15482100566674761787 13862211 1 18407754837343517651 14115302 16 17458636639287140918 14251764 18 18273501182875347457 14252887 29 17846226535809580054 15196674 1 18410856563966678210 15352361 1 18410292518769962823 15375358 24 18410013234258514034 17492 89 18121781892267110067 17834072 33 18412545444012909188 17834072 8 18187357715198408077 1813 80 17603308150060594124 18186145 218 15864075407110691077 19141452 34 18412546505249541975 200 152 18201718461726722633 20261772 1 17989202668362150446 20281475 54 18410298012123201548 20374829 77 18334572425746044051 20645477 70 18261955249040644862 21250096 35 18342457045156299307 21267235 1 18410302410180145155 21673915 165 18413107255868809098 221490 88 18118129292874151403 22485316 2 18411135831303558634 23402539 116 18335414655947764374 23557571 272 18270404884690227716 23559900 14 18341325664913846456 239999 70 18201726146135703302 26918003 58 18272649030602750272 2871803 45 18261391118367076930 3004659 81 18186520995144394078 335352 9 18410011014641442373 33824 294 18410572873467539322 42 15 18341896285578189585 4214541 1 18412263904754243801 4921388 177 16226057742373441587 5104073 3 18413389830161599400 5283173 99 18115577145987349413 5374978 207 18410286996059335400 542803 24 13623530142902339518 559249 180 18336261250348343531 76465 3 18187920617817914586 77779 3 18413109450512350616 83771 10 18410292497543228076 9709674 26 18190745426060876603 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 333.78 11.22 2.02 0.66 0.8 0.12 0 -4.1 -0.31 0.32 0.19 0.05 0.01 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 701.42 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 189.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 0.18 10 0.46 11 0.46 12 0.05 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.45 19 0.45 2 -0.91 28 0.15 29 0.15 3 -0.82 30 0.15 31 0.15 32 0.15 4 -0.57 5 -0.51 6 0.5 7 0.5 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 cation 1 2 donor 3 3 4 10 cation 3 4 5 11 cation 5 1 4 5 10 11 rings 6 12 13 14 15 16 17 rings 6 2 3 6 7 8 9 rings 17 0 0 0 0 0 0 0 1 1