REMARK Name = BDB031456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.202 0.567 0.056 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -1.213 1.142 -0.850 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -2.219 0.237 -1.142 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -3.095 0.312 -1.982 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -2.043 -0.912 -0.260 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -2.866 -2.017 -0.108 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.508 -2.999 0.834 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -1.330 -2.795 1.592 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -0.526 -1.667 1.405 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.582 -1.520 2.141 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.873 -0.726 0.460 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 0.051 1.466 1.276 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.353 1.721 1.747 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.571 2.543 2.857 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.490 3.113 3.522 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 0.762 4.133 4.880 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.809 2.863 3.092 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.026 2.044 1.981 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 7 19 ATOM 19 C LIG 1 -3.384 -4.232 1.046 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.590 -5.007 -0.261 0.00 0.00 +0.046 C ATOM 21 C LIG 1 -4.730 -3.837 1.663 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 -2.737 -5.125 1.962 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -3.324 -5.888 2.096 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 7 19 BRANCH 1 24 ATOM 24 O LIG 1 0.975 0.454 -0.758 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 1.669 -0.789 -0.788 0.00 0.00 +0.174 C BRANCH 25 27 ATOM 26 C LIG 1 2.404 -0.299 -3.161 0.00 0.00 +0.018 C ATOM 27 C LIG 1 2.879 -0.702 -1.751 0.00 0.00 +0.038 C BRANCH 27 28 ATOM 28 C LIG 1 3.868 0.356 -1.218 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 O LIG 1 5.047 0.425 -2.014 0.00 0.00 -0.394 OA ATOM 30 H LIG 1 5.646 -0.268 -1.682 0.00 0.00 +0.209 HD ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 3.549 -2.088 -1.844 0.00 0.00 +0.167 C BRANCH 31 32 ATOM 32 O LIG 1 4.082 -2.473 -0.583 0.00 0.00 -0.394 OA ATOM 33 H LIG 1 4.422 -3.381 -0.678 0.00 0.00 +0.209 HD ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 2 34 ATOM 34 C LIG 1 -0.938 2.235 -1.777 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 -0.341 3.479 -1.159 0.00 0.00 +0.059 A ATOM 36 N LIG 1 -1.179 4.301 -0.474 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -0.631 5.383 0.130 0.00 0.00 +0.131 A ATOM 38 C LIG 1 0.717 5.697 0.076 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 1.335 7.079 0.883 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 1.559 4.863 -0.646 0.00 0.00 +0.023 A ATOM 41 C LIG 1 1.025 3.739 -1.275 0.00 0.00 +0.026 A ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 12