REMARK Name = BDB010902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.527 0.033 0.042 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.456 1.397 0.252 0.00 0.00 +0.114 A ATOM 3 C LIG 1 -1.433 1.642 1.206 0.00 0.00 +0.183 A ATOM 4 N LIG 1 -1.686 2.844 1.746 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -0.890 3.802 1.270 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.077 3.684 0.332 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -2.125 0.513 1.512 0.00 0.00 -0.210 NA ATOM 8 C LIG 1 0.303 2.466 -0.213 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -1.597 -0.450 0.779 0.00 0.00 +0.147 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -1.079 5.169 1.806 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -0.304 6.164 1.343 0.00 0.00 -0.269 N ATOM 12 H LIG 1 0.418 6.099 0.645 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -0.679 7.279 1.982 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.202 8.391 1.820 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -1.693 6.963 2.850 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.928 5.556 2.702 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 1.310 2.417 -1.264 0.00 0.00 +0.004 A ATOM 18 C LIG 1 2.670 2.576 -0.957 0.00 0.00 +0.030 A ATOM 19 C LIG 1 3.632 2.548 -1.967 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 5.295 2.719 -1.565 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 3.256 2.377 -3.297 0.00 0.00 +0.020 A ATOM 22 C LIG 1 1.908 2.243 -3.622 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.942 2.270 -2.612 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 C LIG 1 -2.111 -1.864 0.765 0.00 0.00 +0.235 C ATOM 25 F LIG 1 -1.069 -2.744 0.697 0.00 0.00 -0.237 F BRANCH 24 26 ATOM 26 C LIG 1 -3.056 -2.143 -0.425 0.00 0.00 +0.031 C ATOM 27 C LIG 1 -3.462 -3.630 -0.474 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -4.445 -4.016 0.630 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -5.676 -3.114 0.633 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -5.303 -1.636 0.683 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -4.322 -1.267 -0.429 0.00 0.00 +0.007 C ENDBRANCH 24 26 ENDBRANCH 9 24 BRANCH 1 32 ATOM 32 C LIG 1 0.362 -0.757 -0.797 0.00 0.00 +0.127 C BRANCH 32 37 ATOM 33 C LIG 1 5.092 -0.759 0.643 0.00 0.00 +0.007 C ATOM 34 C LIG 1 4.302 -2.071 0.656 0.00 0.00 -0.014 C ATOM 35 C LIG 1 3.815 -2.446 -0.746 0.00 0.00 +0.003 C ATOM 36 C LIG 1 2.716 -1.526 -1.281 0.00 0.00 +0.005 C ATOM 37 C LIG 1 1.762 -0.988 -0.196 0.00 0.00 +0.009 C ATOM 38 C LIG 1 1.752 -1.916 1.022 0.00 0.00 +0.005 C ATOM 39 C LIG 1 3.140 -2.022 1.664 0.00 0.00 +0.003 C ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 6