REMARK Name = BDB005198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.189 0.430 -0.276 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.905 -0.697 0.497 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.580 -0.268 1.784 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.926 -0.644 1.745 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.802 -0.402 2.785 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.294 0.265 3.907 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -2.946 0.658 3.957 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -2.470 1.311 5.034 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -5.346 0.609 5.227 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -4.217 -1.245 0.530 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -5.126 -1.573 0.234 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.072 0.392 2.895 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -3.107 -1.267 -0.307 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.099 -1.654 -1.466 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.769 -1.725 0.713 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.218 -1.449 -0.448 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.347 -0.312 -1.248 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.977 -0.732 -1.953 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -1.195 -3.176 0.884 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -1.307 -3.714 2.179 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -1.712 -5.042 2.371 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -1.848 -5.677 3.970 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.016 -5.856 1.282 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.913 -5.336 -0.008 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.505 -4.010 -0.204 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.629 -1.040 0.049 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.397 -0.516 -0.973 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.842 -0.165 -1.762 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.027 -1.201 1.197 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.715 0.062 -0.758 0.00 0.00 +0.073 C ATOM 31 C LIG 1 3.615 1.590 -0.616 0.00 0.00 +0.025 C ATOM 32 C LIG 1 4.854 2.338 -1.122 0.00 0.00 +0.033 C ATOM 33 C LIG 1 6.133 1.526 -0.944 0.00 0.00 +0.115 C ATOM 34 C LIG 1 6.073 0.193 -1.695 0.00 0.00 +0.033 C ATOM 35 C LIG 1 4.643 -0.323 -1.907 0.00 0.00 +0.025 C BRANCH 33 36 ATOM 36 O LIG 1 6.326 1.256 0.445 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 6.425 2.109 0.900 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.112 1.462 -0.957 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -1.004 3.591 -0.091 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -1.471 2.829 -1.349 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -2.547 3.678 -2.057 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -0.289 2.659 -2.310 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6