REMARK Name = BDB007461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.145 0.244 -1.174 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.938 1.316 -1.360 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.965 0.948 -0.254 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -1.923 1.779 1.023 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.153 2.411 1.204 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.422 3.238 2.274 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.397 3.429 3.199 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -1.150 2.800 3.043 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -2.663 4.451 4.559 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.011 2.085 0.170 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.953 2.428 0.051 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -0.906 1.964 1.948 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.403 1.252 -0.760 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.937 0.866 -1.786 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.690 -0.558 0.062 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -0.673 -0.967 -0.921 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.086 -1.719 -0.570 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -0.522 2.777 -1.428 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.648 3.288 -0.854 0.00 0.00 +0.145 A ATOM 20 F LIG 1 1.481 2.471 -0.190 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.966 4.646 -0.941 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 2.405 5.253 -0.214 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.118 5.524 -1.611 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.049 5.038 -2.195 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.365 3.680 -2.106 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 2.105 -0.805 -2.328 0.00 0.00 -0.311 N ATOM 27 H LIG 1 2.626 -0.819 -3.197 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 1.024 0.035 -2.418 0.00 0.00 +0.231 C ATOM 29 O LIG 1 0.804 0.579 -3.501 0.00 0.00 -0.274 OA BRANCH 26 34 ATOM 30 C LIG 1 5.701 -2.313 1.735 0.00 0.00 +0.104 C ATOM 31 N LIG 1 4.635 -1.907 0.821 0.00 0.00 -0.305 NA ATOM 32 C LIG 1 4.972 -0.673 0.114 0.00 0.00 +0.086 C ATOM 33 C LIG 1 3.729 -0.124 -0.593 0.00 0.00 +0.037 C ATOM 34 C LIG 1 2.804 -1.234 -1.120 0.00 0.00 +0.075 C ATOM 35 C LIG 1 3.595 -2.513 -1.383 0.00 0.00 +0.037 C ATOM 36 C LIG 1 4.302 -2.995 -0.111 0.00 0.00 +0.086 C ENDBRANCH 26 34 ENDBRANCH 1 28 BRANCH 15 37 ATOM 37 C LIG 1 -2.926 -1.481 0.055 0.00 0.00 +0.026 C BRANCH 37 38 ATOM 38 C LIG 1 -2.790 -2.923 0.631 0.00 0.00 -0.036 C ATOM 39 C LIG 1 -2.286 -2.900 2.083 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -1.866 -3.817 -0.212 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -4.198 -3.559 0.619 0.00 0.00 +0.010 C ENDBRANCH 37 38 ENDBRANCH 15 37 TORSDOF 5