49790754 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 20 20 22 22 22 23 23 24 24 25 25 26 26 26 27 28 9 18 21 26 16 16 22 39 27 28 7 8 11 9 14 12 15 10 13 16 13 29 17 19 30 18 31 20 32 21 33 34 35 36 37 21 38 23 40 41 24 25 27 42 28 43 44 45 46 47 48 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 -1.1476 7.3093 -2.8191 -3.0895 -6.7766 1.8696 0.9431 3.2748 -0.4059 -0.9068 1.3957 4.0951 0.0319 1.013 3.8104 -2.3232 5.451 -0.2796 3.5568 5.1661 5.9865 -4.5066 -5.3003 -5.4303 -5.9076 7.79 -6.1722 -6.6281 2.0908 -0.2888 1.8943 3.1853 6.1005 -0.7251 4.3415 3.1303 2.7939 5.516 -2.6385 -4.7521 -4.7356 -4.9691 -5.8265 7.689 7.3187 8.8606 -6.3036 -7.1205 -1.0175 -0.741 2.2348 0.9393 -1.7936 0.5591 -0.3556 0.2324 -0.016 1.1821 1.773 0.5735 2.0765 -1.643 -0.4355 1.4913 0.2464 -1.9977 1.2894 -0.7629 -0.4218 1.1728 0.135 -1.1487 0.4556 -1.424 -2.0682 -0.5356 2.5 3.0327 -2.2415 -0.7091 0.5066 -2.8689 1.4921 2.2568 0.6865 -1.2817 0.3488 2.1825 1.1304 -1.4322 1.4461 -0.8095 -2.4064 -1.5985 -3.083 -0.3366 -0.9052 0.2467 1.0081 -0.896 1.0701 0.1675 -0.3631 0.1697 -0.3538 0.1519 0.6835 -0.9057 0.675 -0.9578 1.2711 0.1397 -0.8799 -1.2676 -2.1029 1.2968 0.2213 -1.0579 -0.3136 -0.8317 0.8955 1.4037 -0.1078 1.5423 1.0993 1.0831 -1.1405 2.1182 -1.7121 -1.7251 -2.8404 -1.8183 -2.6058 2.1827 -1.5884 -0.7099 -2.1285 -1.7716 1.3299 2.3047 1.5159 1.2544 -0.4684 2.4884 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7BF2200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.186 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.776 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 10231488362911871729 10906281 52 17203044218293122204 11445158 3 18262796384179225917 11456790 92 16630238135641018506 11488393 25 16986615073539077951 11578080 2 16556763425295359626 11607047 403 15186799549658386971 11646440 116 17561365084533376848 11963148 33 18410849971398562287 12035758 1 17560795546247686138 12166972 35 18041000656699041620 12236239 1 18260264132107743676 13140716 1 17986662873673897873 13782708 43 15864341403378532938 13862211 1 18272364300214902647 14251764 18 18408885153172644054 14849402 71 17416963022575681225 14856354 85 18201442515006165551 15849732 13 18261387828854437324 15876981 60 16950564333874836837 16994733 274 13398618460031584882 17349148 13 18334863822593223605 18608769 82 18130785685232620046 20028762 73 17703504506265381663 21150785 3 14996005449432352395 21267235 1 18342177756940414920 21781051 124 18340222859399855302 21814621 53 15123248632034004303 22149856 69 17988102010157298531 22956985 138 17977953388794918942 23522609 53 18119843346014848301 23559900 14 13479145587758200284 23569914 152 13051223290148241243 23569917 315 18410299073671980126 3009799 131 11097857397402160354 3178227 256 18273219711254711441 3383291 50 18342172276193763826 4015057 19 16733278931740504061 4093350 32 15841275964985624048 4325135 7 18259704493531649805 439807 62 18040999570783867755 465052 167 18335424581654225504 469060 322 17987535757063193585 5104073 3 17845083150806045491 6700243 42 18195556734336018821 7495541 125 18334011722377386981 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 548.66 19.47 2.05 1.47 0.75 0.02 0.11 -9.33 -6.23 1.54 -0.04 -0.48 -0.06 -0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1216.822 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 294.9 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 37 36 20 8 21 7 19 22 29 18 6 4 23 32 11 17 31 10 39 15 2 26 38 12 25 13 33 27 14 9 16 3 35 30 34 24 5 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.28 10 0.09 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 -0.01 19 0.14 2 -0.36 20 -0.15 21 0.08 22 0.44 23 -0.14 24 -0.15 25 -0.15 26 0.28 27 0.16 28 0.16 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.37 4 -0.73 42 0.15 43 0.15 47 0.15 48 0.15 5 -0.62 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 7 9 14 18 rings 6 5 23 24 25 27 28 rings 6 6 7 9 10 11 13 rings 6 8 12 15 17 20 21 rings 28 0 0 0 0 0 0 0 1 2