REMARK Name = BDB007345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.170 1.174 -0.097 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.250 -0.365 -0.251 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.371 -0.738 -1.213 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -4.326 -1.495 -0.532 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -5.467 -1.981 -1.134 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -5.646 -1.682 -2.484 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.702 -0.915 -3.191 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -7.046 -2.260 -3.301 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.933 -1.684 0.780 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.404 -2.263 1.461 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.554 -0.433 -2.554 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.683 -1.128 1.024 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.053 -1.282 2.058 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.784 -0.794 -0.618 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.053 0.547 -0.835 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.752 1.452 0.106 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.498 2.424 -0.083 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.647 -1.848 -1.712 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.020 -3.174 -1.424 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.459 -3.470 -0.191 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -0.937 -4.184 -2.384 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.410 -5.795 -2.005 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.464 -3.892 -3.659 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.073 -2.589 -3.965 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.162 -1.576 -3.002 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.468 0.633 -0.560 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.167 -0.547 -0.510 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.643 -1.409 -0.456 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.012 1.733 -0.459 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.598 -0.684 -0.223 0.00 0.00 +0.075 C ATOM 31 C LIG 1 3.975 -0.336 1.223 0.00 0.00 +0.037 C ATOM 32 C LIG 1 4.551 1.068 1.400 0.00 0.00 +0.086 C ATOM 33 N LIG 1 5.612 1.397 0.442 0.00 0.00 -0.300 NA ATOM 34 C LIG 1 5.086 1.306 -0.924 0.00 0.00 +0.086 C ATOM 35 C LIG 1 4.519 -0.068 -1.285 0.00 0.00 +0.037 C BRANCH 33 36 ATOM 36 C LIG 1 6.872 0.653 0.618 0.00 0.00 +0.118 C BRANCH 36 37 ATOM 37 C LIG 1 7.610 0.917 1.936 0.00 0.00 +0.228 C ATOM 38 F LIG 1 7.976 2.225 2.017 0.00 0.00 -0.248 F ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 39 ATOM 39 C LIG 1 -3.162 1.971 0.780 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -1.633 1.980 2.905 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.042 2.163 2.329 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -4.029 1.246 3.077 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -3.483 3.616 2.654 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 7