REMARK Name = BDB057135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.071 0.805 0.160 0.00 0.00 +0.086 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.557 0.471 0.219 0.00 0.00 -0.034 A ATOM 3 C LIG 1 -2.538 1.344 -0.274 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -3.892 0.999 -0.232 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -4.311 -0.227 0.304 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -3.329 -1.096 0.801 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -1.973 -0.754 0.759 0.00 0.00 +0.005 A BRANCH 5 8 ATOM 8 C LIG 1 -5.736 -0.590 0.342 0.00 0.00 -0.012 A ATOM 9 C LIG 1 -6.357 -0.959 1.548 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -7.708 -1.301 1.575 0.00 0.00 +0.162 A ATOM 11 F LIG 1 -8.272 -1.645 2.741 0.00 0.00 -0.202 F ATOM 12 C LIG 1 -8.465 -1.286 0.413 0.00 0.00 +0.193 A ATOM 13 F LIG 1 -9.763 -1.618 0.446 0.00 0.00 -0.199 F ATOM 14 C LIG 1 -7.866 -0.923 -0.784 0.00 0.00 +0.162 A ATOM 15 F LIG 1 -8.581 -0.905 -1.917 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -6.516 -0.577 -0.828 0.00 0.00 +0.050 A ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 S LIG 1 0.261 2.402 1.042 0.00 0.00 -0.117 S BRANCH 17 23 ATOM 18 C LIG 1 4.160 0.137 3.787 0.00 0.00 +0.047 C ATOM 19 C LIG 1 3.747 1.099 2.712 0.00 0.00 -0.008 A ATOM 20 C LIG 1 4.696 1.786 1.945 0.00 0.00 +0.124 A ATOM 21 C LIG 1 4.305 2.714 0.980 0.00 0.00 +0.047 A ATOM 22 C LIG 1 2.950 2.913 0.719 0.00 0.00 +0.018 A ATOM 23 C LIG 1 1.988 2.186 1.423 0.00 0.00 +0.009 A ATOM 24 C LIG 1 2.388 1.299 2.430 0.00 0.00 +0.021 A BRANCH 20 25 ATOM 25 O LIG 1 6.034 1.590 2.170 0.00 0.00 -0.481 OA BRANCH 25 26 ATOM 26 C LIG 1 6.551 0.593 1.293 0.00 0.00 +0.349 C BRANCH 26 27 ATOM 27 C LIG 1 7.226 1.131 0.032 0.00 0.00 +0.343 C ATOM 28 O LIG 1 7.412 2.308 -0.234 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 7.633 0.141 -0.805 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 7.430 -0.762 -0.496 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 17 23 ENDBRANCH 1 17 BRANCH 1 31 ATOM 31 C LIG 1 0.479 0.860 -1.286 0.00 0.00 +0.057 C BRANCH 31 32 ATOM 32 C LIG 1 0.518 -0.498 -1.976 0.00 0.00 -0.009 A ATOM 33 C LIG 1 -0.441 -0.872 -2.939 0.00 0.00 +0.046 A ATOM 34 CL LIG 1 -1.698 0.192 -3.470 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 -0.410 -2.137 -3.540 0.00 0.00 +0.020 A ATOM 36 C LIG 1 0.579 -3.055 -3.203 0.00 0.00 +0.003 A ATOM 37 C LIG 1 1.545 -2.705 -2.267 0.00 0.00 +0.020 A ATOM 38 C LIG 1 1.520 -1.442 -1.663 0.00 0.00 +0.046 A ATOM 39 CL LIG 1 2.793 -1.103 -0.537 0.00 0.00 -0.083 Cl ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 10