REMARK Name = BDB025682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.566 -0.719 -0.343 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.879 0.516 -0.471 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.520 0.564 -0.455 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.285 -0.608 -0.328 0.00 0.00 +0.019 A ATOM 5 C LIG 1 0.589 -1.820 -0.214 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.261 -2.977 -0.096 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.805 -1.881 -0.220 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.499 -1.684 3.049 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.877 -1.960 1.670 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.757 -2.800 0.801 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.043 -4.097 1.427 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.122 -2.974 -0.540 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.051 -3.699 -1.530 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.700 -1.631 -1.210 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.971 -0.704 -0.327 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.565 -0.583 1.020 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.759 -0.552 -0.321 0.00 0.00 -0.014 A ATOM 18 C LIG 1 3.463 0.175 -1.289 0.00 0.00 +0.030 A ATOM 19 C LIG 1 4.868 0.237 -1.283 0.00 0.00 +0.063 A ATOM 20 CL LIG 1 5.589 1.086 -2.616 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 5.639 -0.416 -0.292 0.00 0.00 +0.048 A ATOM 22 C LIG 1 4.915 -1.158 0.656 0.00 0.00 +0.025 A ATOM 23 C LIG 1 3.513 -1.221 0.648 0.00 0.00 +0.010 A BRANCH 21 24 ATOM 24 N LIG 1 7.032 -0.360 -0.242 0.00 0.00 -0.324 N ATOM 25 C LIG 1 7.813 -1.423 0.413 0.00 0.00 +0.133 C ATOM 26 C LIG 1 9.310 -1.181 0.166 0.00 0.00 +0.178 C ATOM 27 O LIG 1 9.787 0.053 0.727 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 8.764 1.054 0.844 0.00 0.00 +0.178 C ATOM 29 C LIG 1 7.681 0.971 -0.247 0.00 0.00 +0.133 C ENDBRANCH 21 24 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -1.700 1.654 -0.641 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.688 1.408 -0.657 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -1.318 2.954 -0.853 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -0.182 3.403 -0.927 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.483 3.860 -1.059 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -3.376 4.289 0.011 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -4.394 5.124 -0.280 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -4.610 5.603 -1.668 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -5.539 6.349 -1.943 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -3.707 5.155 -2.599 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -3.841 5.496 -3.545 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -2.663 4.311 -2.311 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -3.116 3.811 1.404 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -1.840 4.024 1.803 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.914 4.425 2.317 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.361 2.481 1.524 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 6