REMARK Name = BDB063780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.762 -1.407 0.651 0.00 0.00 -0.257 N ATOM 2 C LIG 1 0.619 -1.194 0.807 0.00 0.00 +0.221 C ATOM 3 O LIG 1 1.327 -1.880 1.549 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -1.381 -2.300 1.575 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.365 -2.027 2.948 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.971 -2.906 3.848 0.00 0.00 +0.022 A ATOM 7 C LIG 1 -2.579 -4.068 3.377 0.00 0.00 +0.041 A ATOM 8 CL LIG 1 -3.329 -5.151 4.483 0.00 0.00 -0.084 Cl ATOM 9 C LIG 1 -2.576 -4.363 2.014 0.00 0.00 +0.022 A ATOM 10 C LIG 1 -1.971 -3.483 1.114 0.00 0.00 +0.025 A ENDBRANCH 1 4 BRANCH 1 11 ATOM 11 C LIG 1 -1.645 -0.460 -0.099 0.00 0.00 +0.184 C BRANCH 11 12 ATOM 12 C LIG 1 -2.852 -1.114 -0.783 0.00 0.00 -0.001 A ATOM 13 C LIG 1 -4.134 -1.261 -0.213 0.00 0.00 +0.049 A ATOM 14 CL LIG 1 -4.530 -0.734 1.383 0.00 0.00 -0.083 Cl ATOM 15 C LIG 1 -5.166 -1.880 -0.927 0.00 0.00 +0.058 A ATOM 16 C LIG 1 -4.928 -2.367 -2.204 0.00 0.00 +0.125 A ATOM 17 F LIG 1 -5.920 -2.960 -2.880 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -3.676 -2.256 -2.787 0.00 0.00 +0.039 A ATOM 19 C LIG 1 -2.643 -1.639 -2.081 0.00 0.00 +0.010 A ENDBRANCH 11 12 BRANCH 11 21 ATOM 20 O LIG 1 -1.488 1.027 1.837 0.00 0.00 -0.290 OA ATOM 21 C LIG 1 -1.937 0.829 0.706 0.00 0.00 +0.188 C BRANCH 21 22 ATOM 22 C LIG 1 -2.726 1.934 0.077 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.769 2.141 -1.307 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -3.530 3.192 -1.833 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -4.237 4.038 -0.981 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -5.170 5.325 -1.637 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -4.188 3.850 0.397 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -3.429 2.803 0.926 0.00 0.00 +0.013 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 1 11 BRANCH 2 29 ATOM 29 C LIG 1 1.251 -0.110 -0.049 0.00 0.00 +0.105 C BRANCH 29 30 ATOM 30 C LIG 1 2.743 0.051 0.237 0.00 0.00 +0.105 C BRANCH 30 31 ATOM 31 C LIG 1 3.361 1.091 -0.680 0.00 0.00 +0.216 C ATOM 32 N LIG 1 4.729 1.276 -0.576 0.00 0.00 -0.299 N ATOM 33 C LIG 1 5.601 0.549 0.356 0.00 0.00 +0.123 C ATOM 34 C LIG 1 6.944 1.267 0.577 0.00 0.00 +0.100 C ATOM 35 N LIG 1 7.704 1.523 -0.657 0.00 0.00 -0.313 NA ATOM 36 H LIG 1 8.322 2.319 -0.505 0.00 0.00 +0.122 HD ATOM 37 C LIG 1 6.831 1.779 -1.815 0.00 0.00 +0.100 C ATOM 38 C LIG 1 5.395 2.219 -1.477 0.00 0.00 +0.123 C ATOM 39 O LIG 1 2.669 1.730 -1.474 0.00 0.00 -0.276 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8