11459769 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 8 8 7 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 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 18 18 19 19 14 35 20 6 7 24 5 8 9 6 10 12 8 11 21 13 22 23 14 25 16 17 15 26 27 28 29 15 30 18 31 19 32 20 33 20 34 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 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 27 28 29 30 31 32 33 34 35 5.622 -6.1568 0.0709 1.219 2.0902 1.4737 -0.7594 -0.1197 1.8371 3.4909 -2.0997 2.2598 2.0869 4.2633 3.6497 -2.9149 -2.7463 -4.2522 -4.0813 -4.9334 -0.6816 1.1553 2.7499 -0.3155 4.0142 1.7926 2.5069 1.1596 2.7955 4.2426 -2.5268 -2.1847 -4.8712 -4.5744 5.9966 0.7581 0.3691 1.1135 -1.4442 -0.2445 1.0196 0.0173 -1.2856 -2.8017 -0.3137 0.1046 2.1735 -3.4671 0.8439 2.0844 -1.0936 1.3981 -1.0237 1.5027 0.2894 -2.2031 -3.4452 -2.7769 2.0393 -1.2596 3.1483 -4.4672 -3.5774 -2.8949 2.99 -2.0935 2.3183 -1.9089 2.4608 1.6505 -0.0602 0.0565 0.0544 -0.2531 -0.1281 0.0245 -0.0591 -0.2165 -0.4162 -0.1549 -0.0301 0.1454 0.9226 -0.0332 0.1165 -0.1545 0.1265 -0.1278 0.1569 0.0304 -0.3094 -0.9893 -1.0196 0.1654 -0.2581 0.263 0.7734 1.4954 1.5305 0.2121 -0.2734 0.2236 -0.2196 0.273 0.0369 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AEDCB900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 67.9745 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17834959672577822822 10616163 171 18341049722229682703 10693767 8 17987804003936394862 10967382 1 18411982446672286332 11471102 20 18412545401094845788 11578080 2 17242441716495543390 12107183 9 17692818086545857057 12236239 1 17704073984563355957 12592029 89 18409729560617120938 12644460 14 18336830796854573730 12730499 353 18336274495885053339 12788726 201 17274548612074464153 13009979 54 17414439385702141194 13140716 1 18267014132484595680 13533116 47 18338514145647740683 138480 1 17978792307281246678 14466204 15 18411974754977327032 14790565 3 18337397153187130540 15196674 1 18340487871328381460 15442244 35 18124316004332782129 15536298 74 18343586204911840047 15927050 60 18338233882100500202 17492 89 18340487747434472839 18681886 176 18341608282800205272 19591789 44 18268147728793711814 19784866 9 18412542106939261016 200 152 17988924492125771585 20600515 1 15936422112814429509 20645477 70 18271810068686779479 21054139 6 18270389624428890575 21267235 1 18341341049412418741 21421861 104 18043809784374387690 21524375 3 18342459300325431070 21709351 56 18411131476323096973 221490 88 18410302380210631459 23366157 5 18115029597759952438 23402539 116 18130220561914879941 23558518 356 17833261300916630982 23559900 14 18198056980648338051 239999 70 18201445761558362070 3071541 37 18335707126484072366 335352 9 18412265065102165932 33824 294 18409730642780171474 34934 24 18342173371446847327 350125 39 18410574032866259012 3545911 37 18410576193355653933 4072396 5 18337379483833378682 4073 2 18187936101269916851 4214541 1 18412826893557770385 42630746 31 18342176652690877294 4340502 62 17894354375971256875 474 4 18335424603081725621 4990 188 17918003792889509332 5104073 3 18264497196192867041 543358 83 18269843025320531985 59755656 215 18408323267732912797 6138700 20 18339366271696976926 633830 44 18270960258125893988 7364860 26 18340487759939189942 8272917 22 18411984637137522286 9709674 26 18410299103472363907 9999458 23 18408605885703667780 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 394.87 10.73 2.82 0.67 8.08 2.02 0.03 -3.75 0.13 -2.74 0.44 -0.11 0.19 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 866.19 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 212.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.53 10 -0.15 12 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.14 2 -0.57 20 0.54 21 0.15 24 0.4 25 0.15 26 0.15 3 -0.6 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.17 5 0.03 6 0.1 7 0.1 8 -0.15 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 6 11 16 17 18 19 20 rings 6 3 4 5 6 7 8 rings 6 5 6 10 12 14 15 rings 20 0 0 0 0 0 0 0 1 11