REMARK Name = BDB025769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.269 -0.807 -0.682 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.366 0.258 -0.426 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.000 0.013 -0.245 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.514 -1.289 -0.330 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.615 -2.330 -0.593 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.043 -3.601 -0.660 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.751 -2.099 -0.769 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.781 -1.791 2.093 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.030 -1.913 0.757 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.915 -2.367 -0.360 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.518 -3.673 -0.065 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.135 -2.406 -1.634 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.028 -2.718 -2.849 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.385 -1.076 -1.948 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.636 -0.507 -0.813 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.388 -0.531 0.459 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.958 -1.531 -0.123 0.00 0.00 -0.039 C ATOM 18 C LIG 1 3.638 -0.845 1.041 0.00 0.00 +0.051 C ATOM 19 C LIG 1 5.043 -1.413 1.315 0.00 0.00 +0.089 C ATOM 20 N LIG 1 5.848 -1.643 0.100 0.00 0.00 -0.294 NA ATOM 21 C LIG 1 5.141 -2.590 -0.777 0.00 0.00 +0.112 C ATOM 22 C LIG 1 3.668 -2.331 -0.942 0.00 0.00 -0.007 C BRANCH 20 23 ATOM 23 C LIG 1 6.178 -0.407 -0.629 0.00 0.00 +0.120 C BRANCH 23 24 ATOM 24 C LIG 1 7.093 0.466 0.188 0.00 0.00 -0.026 A ATOM 25 C LIG 1 8.371 0.118 0.590 0.00 0.00 +0.050 A ATOM 26 S LIG 1 9.141 1.345 1.497 0.00 0.00 -0.105 S ATOM 27 C LIG 1 7.781 2.371 1.365 0.00 0.00 +0.045 A ATOM 28 C LIG 1 6.763 1.787 0.644 0.00 0.00 +0.012 A ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -0.937 1.551 -0.404 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -1.936 1.525 -0.601 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -0.309 2.756 -0.222 0.00 0.00 +0.250 C ATOM 32 O LIG 1 0.878 2.966 -0.018 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -1.250 3.905 -0.341 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -2.197 4.285 0.700 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -2.997 5.352 0.502 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -2.922 6.131 -0.759 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -3.654 7.093 -0.954 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -1.991 5.701 -1.671 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -1.927 6.243 -2.526 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -1.166 4.621 -1.474 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.230 3.492 1.968 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.703 2.238 1.754 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.010 3.371 2.543 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.044 4.049 2.903 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7