16727377 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 7 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 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 11 11 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 21 21 15 14 21 10 8 10 23 8 11 24 7 9 12 10 13 9 22 14 17 15 25 16 26 18 16 27 19 28 20 29 20 30 31 32 33 34 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 2 1 2 1 1 1 1 1 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 -6.2748 3.8263 -1.3379 -0.044 1.3665 -2.3252 -2.4677 0.1108 -0.9887 -1.251 2.5614 -3.4679 -3.7355 3.7762 -4.7347 -4.8678 2.5322 4.9619 3.7179 4.9328 3.7092 -0.9115 0.8001 1.4261 -3.3685 -3.8598 -5.849 1.6093 5.9123 3.6964 5.8561 3.7474 2.7552 4.5399 1.6278 1.9574 -2.5831 -0.8396 0.9196 0.521 -0.7395 0.4042 1.0827 -1.4772 0.2292 1.2242 -1.2943 0.7582 0.6716 -0.5842 -0.9996 0.0584 -1.6995 -1.1706 1.933 2.0615 -1.3165 1.9277 2.2042 -2.2708 -1.0246 -1.428 0.4648 -2.6529 -1.7147 2.9632 1.4903 1.3743 0.9399 -0.6637 -1.3311 -0.5645 0.201 0.2041 -0.3902 0.0213 0.4024 -0.8063 0.4176 0.5999 -0.5884 -0.018 0.4025 -0.1899 1.077 0.2056 1.3006 0.865 -2.0847 0.8662 -0.8659 0.3049 1.0626 -1.0479 -0.3485 1.4583 -0.1297 1.8203 1.0407 -2.4491 -2.3882 -2.5275 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FF3D5100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.3186 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10554248 39 18339072693206780909 11578080 2 18121465129718049180 12107183 9 17688023115772675601 12236239 1 18410291415179710712 12596602 18 17967540082082557073 12616971 3 18334294262331523825 12788726 201 17988656167822555065 13167823 11 18408318891108575003 13760787 5 18260826007986862629 14386348 63 16200155421618188540 15238133 3 18131070420189618496 15342168 16 17169280432296340468 16752209 62 17988071305019556255 17349148 13 17917424345771349773 17804303 29 17988919020094648753 17844677 252 17530683182522046085 1813 80 17969785181789665910 20681677 155 18271522082961530666 21033648 29 14907893838914825395 21267235 1 18409169879281628146 2255824 54 18040432209877934330 23366157 5 18123764058218130807 23402539 116 17703498944372065437 23559900 14 17703804599808866388 3004659 81 18412266116952259220 38570 142 17897470456644302500 474 4 17750237083519700828 5104073 3 18411412951230982803 5281201 14 17240475893195712220 5385378 56 17702112370242103555 573450 72 18272363187660279619 6034566 193 16448152635859196404 633830 44 17458621211769921113 8272917 22 18260552186515454882 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 416.41 13.14 2.08 1.25 4.75 0.21 -0.33 -3.22 2.86 -0.43 -0.63 -0.78 -0.05 -2.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 898.211 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 37 39 19 29 30 18 22 4 6 36 8 5 13 38 17 9 21 15 20 7 12 14 26 28 2 16 27 35 25 32 23 31 24 3 34 11 33 40 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.11 10 0.54 11 0.1 12 -0.15 13 -0.15 14 0.08 15 0.11 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.15 23 0.37 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.54 5 -0.6 6 0.03 7 0.09 8 0.21 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 6 11 14 17 18 19 20 rings 6 4 6 7 8 9 10 rings 6 6 7 12 13 15 16 rings 21 0 0 0 0 0 0 0 1 6