REMARK Name = BDB040501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.578 1.025 -0.938 0.00 0.00 -0.028 A ATOM 2 C LIG 1 1.468 1.234 0.118 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.625 0.455 0.252 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 3.656 0.851 1.587 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 2.930 -0.575 -0.665 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.027 -0.762 -1.735 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 2.277 -1.937 -2.984 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 0.868 0.018 -1.861 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.191 -1.420 -0.495 0.00 0.00 +0.108 C ATOM 10 C LIG 1 3.930 -2.924 -0.516 0.00 0.00 +0.227 C ATOM 11 O LIG 1 2.933 -3.443 -0.017 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 4.921 -3.709 -1.055 0.00 0.00 -0.256 N ATOM 13 H LIG 1 4.743 -4.704 -1.049 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 6.197 -3.336 -1.392 0.00 0.00 +0.219 C ATOM 15 O LIG 1 7.045 -4.173 -1.689 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 6.519 -1.866 -1.287 0.00 0.00 +0.097 C ATOM 17 C LIG 1 5.278 -1.014 -1.497 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 -0.680 1.844 -1.050 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 -1.964 1.917 1.067 0.00 0.00 +0.225 C ATOM 20 N LIG 1 -1.691 1.342 -0.155 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -2.229 0.523 -0.428 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -1.383 2.929 1.456 0.00 0.00 -0.275 OA BRANCH 19 24 ATOM 23 C LIG 1 -3.256 1.954 3.229 0.00 0.00 +0.027 C ATOM 24 C LIG 1 -3.015 1.171 1.920 0.00 0.00 +0.083 C ATOM 25 C LIG 1 -2.427 -0.201 2.326 0.00 0.00 +0.027 C BRANCH 24 26 ATOM 26 C LIG 1 -4.295 0.982 1.095 0.00 0.00 +0.058 A ATOM 27 N LIG 1 -4.302 -0.062 0.217 0.00 0.00 -0.259 NA ATOM 28 C LIG 1 -5.400 -0.261 -0.549 0.00 0.00 +0.114 A ATOM 29 C LIG 1 -6.510 0.552 -0.514 0.00 0.00 +0.058 A ATOM 30 C LIG 1 -6.474 1.623 0.358 0.00 0.00 +0.127 A ATOM 31 F LIG 1 -7.524 2.454 0.422 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -5.372 1.858 1.169 0.00 0.00 +0.062 A ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5