REMARK Name = BDB025836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.538 -0.271 0.669 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.741 0.735 0.063 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.657 0.640 0.065 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.310 -0.448 0.671 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.505 -1.425 1.272 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.067 -2.496 1.855 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.889 -1.344 1.276 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.245 -1.675 3.265 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.282 -1.748 2.067 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.936 -2.332 0.857 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.356 -3.718 1.095 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.008 -2.239 -0.312 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.641 -2.764 -1.611 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.555 -0.777 -0.576 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.936 -0.143 0.606 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.722 -0.311 1.841 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.779 -0.546 0.669 0.00 0.00 +0.005 A ATOM 18 C LIG 1 3.511 -0.866 1.812 0.00 0.00 +0.033 A ATOM 19 C LIG 1 4.915 -0.952 1.784 0.00 0.00 +0.081 A ATOM 20 CL LIG 1 5.636 -1.441 3.282 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 5.607 -0.710 0.584 0.00 0.00 +0.140 A ATOM 22 N LIG 1 4.888 -0.413 -0.532 0.00 0.00 -0.238 NA ATOM 23 C LIG 1 3.536 -0.334 -0.473 0.00 0.00 +0.121 A BRANCH 21 24 ATOM 24 N LIG 1 6.979 -0.691 0.389 0.00 0.00 -0.310 N ATOM 25 C LIG 1 7.433 -1.414 -0.819 0.00 0.00 +0.134 C ATOM 26 C LIG 1 8.835 -0.944 -1.233 0.00 0.00 +0.178 C ATOM 27 O LIG 1 9.773 -1.057 -0.151 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 9.340 -0.244 0.949 0.00 0.00 +0.178 C ATOM 29 C LIG 1 7.964 -0.689 1.475 0.00 0.00 +0.134 C ENDBRANCH 21 24 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -1.450 1.821 -0.495 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.455 1.730 -0.354 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.949 2.936 -1.117 0.00 0.00 +0.250 C ATOM 33 O LIG 1 0.222 3.211 -1.337 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.018 3.896 -1.507 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -2.907 3.698 -2.646 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -3.835 4.635 -2.925 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -3.957 5.855 -2.087 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -4.805 6.704 -2.325 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -3.065 5.955 -1.048 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -3.135 6.796 -0.486 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -2.112 5.009 -0.762 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -2.742 2.470 -3.483 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -1.470 2.295 -3.913 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.526 2.493 -4.594 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.094 1.353 -2.797 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 6