REMARK Name = BDB040462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.601 1.472 -0.475 0.00 0.00 -0.028 A ATOM 2 C LIG 1 1.275 2.031 0.611 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.538 1.556 0.995 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 3.275 2.372 2.334 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 3.166 0.491 0.314 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.474 -0.054 -0.790 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 3.117 -1.334 -1.765 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 1.214 0.427 -1.171 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.531 -0.025 0.763 0.00 0.00 +0.108 C ATOM 10 C LIG 1 4.561 -1.531 1.014 0.00 0.00 +0.227 C ATOM 11 O LIG 1 3.623 -2.147 1.518 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 5.740 -2.176 0.728 0.00 0.00 -0.256 N ATOM 13 H LIG 1 5.752 -3.169 0.913 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 6.959 -1.609 0.456 0.00 0.00 +0.219 C ATOM 15 O LIG 1 7.981 -2.289 0.420 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 6.986 -0.108 0.302 0.00 0.00 +0.097 C ATOM 17 C LIG 1 5.647 0.420 -0.188 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 -0.773 1.947 -0.868 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 -2.376 0.092 -1.201 0.00 0.00 +0.223 C ATOM 20 N LIG 1 -1.776 1.029 -0.385 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -1.989 1.030 0.605 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -2.143 0.030 -2.406 0.00 0.00 -0.275 OA BRANCH 19 24 ATOM 23 C LIG 1 -2.437 -1.776 0.427 0.00 0.00 +0.025 C ATOM 24 C LIG 1 -3.329 -0.891 -0.472 0.00 0.00 +0.066 C ATOM 25 C LIG 1 -4.003 -1.817 -1.507 0.00 0.00 +0.025 C BRANCH 24 26 ATOM 26 C LIG 1 -4.432 -0.127 0.287 0.00 0.00 -0.033 A ATOM 27 C LIG 1 -4.742 -0.380 1.635 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -5.751 0.337 2.286 0.00 0.00 +0.038 A ATOM 29 C LIG 1 -6.462 1.308 1.596 0.00 0.00 +0.123 A ATOM 30 F LIG 1 -7.426 1.993 2.224 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -6.187 1.576 0.264 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -5.181 0.862 -0.388 0.00 0.00 +0.007 A ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5