56588242 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 8 8 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 10 10 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 21 22 22 23 11 15 7 9 24 9 27 28 15 36 37 7 8 10 11 9 15 13 14 12 18 19 16 25 17 26 20 29 20 30 21 31 22 32 33 23 34 23 35 38 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 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 33 34 35 36 37 38 -1.2763 3.7129 -0.2344 1.1852 3.8577 1.0355 -0.2139 1.7931 0.9833 1.419 -1.3424 -2.6709 1.2219 1.9884 3.1528 1.5944 2.3608 -3.7278 -2.8434 2.1639 -4.9574 -4.0728 -5.1298 -1.0221 0.7793 2.1493 2.072 0.4641 1.4412 2.8043 -3.6218 -2.0455 2.4541 -5.7805 -4.2062 3.5144 4.8169 -6.0867 1.0104 -2.6862 -2.0249 -3.8585 -0.4026 -0.2774 -0.6566 -1.4591 -2.5244 1.0921 0.1573 0.0548 1.6973 1.817 -1.5752 3.0276 3.147 0.8812 -0.8658 3.7524 0.7871 -0.96 -0.1337 -2.5839 1.1464 1.3601 -4.2687 -4.5183 3.4988 3.7115 1.6075 -1.514 4.788 1.4307 -1.6732 0.5416 -0.4756 -0.2063 1.8935 -0.584 0.7206 0.3404 -0.7338 0.2052 0.6434 0.0127 0.339 0.006 0.98 0.2771 -1.235 1.0528 -0.4368 -1.4295 0.8586 0.6585 -0.7565 -0.3826 0.0064 -1.4086 -1.0272 1.0184 -2.0616 2.0265 0.0647 0.6156 -2.3959 1.6736 1.4596 -1.1022 -0.5339 0.3029 -2.2168 -0.6583 -1.0588 -1.5358 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035F77D200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.6349 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.826 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17324979004924117841 10764073 3 14499120640093160313 10930396 42 18191561148637134834 11370993 70 18122053466948200781 11582403 64 16412647163420150976 11640471 11 17391059713872617000 12035758 1 18262221314329091984 12467345 10 17917423250454488532 12553582 1 18265609871294550491 12788726 201 17252580184440554339 13004483 165 17762053238081825587 13134695 92 18261956245594435518 13140716 1 18262800790699405395 13149001 5 18262822738146207550 13590594 115 18266466399368825609 13911987 19 17971220095813864358 14250199 8 18410576188991945933 14347332 77 17835529215764960382 14955137 171 17839217075661785467 15439362 3 18337391646849023148 17492 54 18261972798994415510 1813 80 18127417756399238654 18186145 218 18186515514897856811 20642791 105 17545869894796545640 21634736 98 18273492390339158527 22149856 69 18265065794566826987 22182313 1 18045796829255606435 22289505 5 18043804287021963989 2255824 54 18410571790565860539 22907989 373 17038387060011381501 23419403 2 14568373435655234611 23559900 14 18271800254659887434 23598291 2 18201164260864601117 238 59 18337121162439707035 2748010 2 18045518644292331802 283562 15 17975703784157329978 3060560 45 18409161108583980150 312423 11 18130797771866261257 350125 39 18047494475361866890 4409770 3 16895949142758916967 46194498 28 18260821593087491693 474 4 18263356035840167313 6287921 2 18261114140263174373 6443956 14 18339361864300940820 7364860 26 18341891896132331601 7471813 234 18130501942518516833 81228 2 17468214249206781640 84936 182 18271525411308347897 9981440 41 17836918267652624376 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 446.65 7.85 4.06 1.29 10.35 0.13 -0.01 -0.82 -2.37 -5.64 -0.23 0.29 -0.52 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 992.136 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.3 Conformer RMSD 7 2012.01.18 0.6 Diverse Conformer ID List 6 2012.01.18 1 19 8 20 18 15 11 12 3 16 4 17 6 10 5 9 14 7 2 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.57 10 0.05 11 0.57 12 0.09 13 -0.15 14 -0.15 15 0.72 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.27 25 0.15 26 0.15 27 0.4 28 0.4 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.37 38 0.15 4 -0.88 5 -0.8 6 -0.05 7 -0.24 8 -0.09 9 -0.07 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 5 donor 5 3 6 7 8 9 rings 6 10 13 14 16 17 20 rings 6 12 18 19 21 22 23 rings 23 0 0 0 0 0 0 0 1 21