6506 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 8 8 8 8 8 8 8 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 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 24 11 14 12 15 13 16 11 12 13 9 10 11 12 20 21 13 22 23 17 25 26 18 27 28 19 29 30 31 32 33 34 35 36 37 38 39 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.372 -0.8374 3.7938 -2.2953 -1.0417 2.2876 -2.9535 0.1612 1.5255 -0.6206 -0.6393 2.5536 -2.0909 -1.5805 4.8647 -3.6544 -1.7107 6.1648 -4.2988 1.4469 1.913 -0.5697 -0.2184 -0.4904 -1.0556 -2.5758 4.686 4.9168 -3.636 -4.215 -2.2178 -0.7227 -2.2752 6.1213 6.3484 7.0069 -3.728 -4.3219 -5.3234 -0.7968 2.1888 -0.0379 -1.9436 1.3644 -1.6843 -0.0478 0.0796 0.5745 -0.6912 1.2668 -0.5299 -0.8284 3.3514 -0.9836 -2.1988 4.2657 -0.2862 -3.0627 1.0691 1.3151 -0.1756 -1.6977 -1.1463 3.8731 3.0513 -1.7991 -1.3904 -2.7358 -1.2712 3.7511 4.5594 5.167 0.1418 0.5436 -0.9819 -3.9857 -2.5464 -3.3234 -1.3431 0.2176 0.0849 -0.2552 -1.924 0.676 0.8841 -0.2353 0.2711 0.8383 -0.7711 0.3672 0.5026 -0.1611 0.1657 -0.6228 1.0383 -0.1733 0.4401 1.2453 -0.4421 1.8056 1.0003 -1.6251 -0.9691 -0.5075 -0.5441 1.1817 -1.5767 -0.7849 1.8613 1.4079 0.7838 -1.1803 0.5171 -0.1213 0.5866 1.4052 0.1598 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000196A00000012 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.777 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.384 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11056379 131 18339652161414680294 11265709 11 18337393845993130163 12788726 201 18336814308749502323 13134695 92 18123466344106522445 13955234 65 17474958000897387235 15906896 17 18055901113808499477 16945 1 18340216180566836949 17980427 23 17417259852745639945 18222031 100 18268417113184633950 19784866 34 8285665098948465927 200 152 18113611318102270686 20671657 53 18196094563093938811 21202864 24 18268722610319496553 21304303 172 18272657853093538161 21339142 36 18337099138053252189 21426921 1 18411700950669203648 21501502 16 18043242445281257946 22112679 90 18196395773518980897 23402539 116 18186800292367256146 23419403 2 17903043932218989405 23557571 272 18410573976619805462 23558518 356 18189625942819499202 23598288 3 18198611156326400278 283562 15 18333447642842246930 298252 57 16697207038597490933 5104073 3 18188203184159073346 59755656 520 18050002190733422956 7364860 26 17833550480969556235 77188 2 18267867374935626609 81228 2 18186805738206114713 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 349.93 8.72 3.99 1.08 13.75 4.57 -0.31 -7.27 0.56 -6.25 0.82 -0.46 0.29 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 679.751 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 211.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 18 10 16 36 27 13 37 31 39 29 41 22 38 2 12 8 32 35 5 40 25 20 33 24 17 43 4 9 23 7 42 11 3 30 44 26 28 34 21 19 15 14 6 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.68 10 0.06 11 0.66 12 0.66 13 0.66 14 0.28 15 0.28 16 0.28 2 -0.43 24 0.4 3 -0.43 4 -0.43 5 -0.57 6 -0.57 7 -0.57 8 0.34 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 1 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 19 0 0 0 0 0 0 0 1 1