REMARK Name = BDB005195 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.866 -0.922 0.860 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.859 0.504 0.264 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.905 0.717 -0.813 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.747 1.765 -0.438 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.800 2.197 -1.218 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.007 1.536 -2.430 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -4.168 0.478 -2.820 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -4.375 -0.156 -3.984 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -6.309 2.033 -3.443 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -3.361 2.267 0.792 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.800 3.030 1.286 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.108 0.058 -2.015 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -2.249 1.599 1.296 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.701 1.874 2.351 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.407 0.630 -0.233 0.00 0.00 +0.069 C ATOM 16 C LIG 1 0.398 -0.153 0.823 0.00 0.00 +0.150 C ATOM 17 N LIG 1 -0.554 -1.069 1.507 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.209 -2.029 1.385 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.088 2.026 -0.573 0.00 0.00 -0.004 A ATOM 20 C LIG 1 0.062 2.455 -1.911 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -0.396 1.616 -2.855 0.00 0.00 -0.204 F ATOM 22 C LIG 1 0.504 3.726 -2.278 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 0.467 4.228 -3.924 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 0.982 4.602 -1.307 0.00 0.00 +0.023 A ATOM 25 C LIG 1 1.010 4.201 0.028 0.00 0.00 +0.002 A ATOM 26 C LIG 1 0.566 2.926 0.392 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 1.518 -0.972 0.150 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.554 -0.208 -0.348 0.00 0.00 -0.311 N ATOM 29 H LIG 1 2.625 0.753 -0.039 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.468 -2.197 0.054 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 3.731 -0.815 -0.962 0.00 0.00 +0.073 C ATOM 32 C LIG 1 4.351 0.172 -1.965 0.00 0.00 +0.025 C ATOM 33 C LIG 1 5.837 -0.088 -2.157 0.00 0.00 +0.033 C ATOM 34 C LIG 1 6.617 0.100 -0.852 0.00 0.00 +0.115 C ATOM 35 C LIG 1 5.794 -0.229 0.400 0.00 0.00 +0.033 C ATOM 36 C LIG 1 4.732 -1.288 0.110 0.00 0.00 +0.025 C BRANCH 34 37 ATOM 37 O LIG 1 7.765 -0.741 -0.911 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 8.296 -0.579 -0.113 0.00 0.00 +0.210 HD ENDBRANCH 34 37 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 39 ATOM 39 C LIG 1 -3.042 -1.220 1.814 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -3.433 -3.626 1.042 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.285 -2.694 2.255 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -4.606 -2.728 3.054 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -2.170 -3.225 3.171 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 6