REMARK Name = BDB010905 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.516 0.982 2.155 0.00 0.00 +0.154 A ATOM 2 N LIG 1 0.125 -0.126 1.409 0.00 0.00 -0.321 N ATOM 3 C LIG 1 1.244 -0.921 1.219 0.00 0.00 +0.114 A ATOM 4 C LIG 1 2.275 -0.197 1.798 0.00 0.00 +0.183 A ATOM 5 N LIG 1 3.562 -0.572 1.807 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 3.768 -1.736 1.194 0.00 0.00 +0.202 A ATOM 7 N LIG 1 2.844 -2.536 0.613 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 1.548 -2.146 0.628 0.00 0.00 +0.102 A ATOM 9 N LIG 1 1.821 0.945 2.374 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.160 -2.236 1.136 0.00 0.00 +0.220 A ATOM 11 N LIG 1 5.407 -3.418 0.548 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.741 -4.042 0.125 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 6.727 -3.626 0.633 0.00 0.00 +0.440 A ATOM 14 O LIG 1 7.326 -4.601 0.206 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 7.295 -2.557 1.280 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 6.223 -1.660 1.595 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.607 -3.073 0.030 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.507 -3.222 -1.360 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.409 -4.120 -1.897 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.567 -4.291 -3.596 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -1.197 -4.860 -1.029 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -1.121 -4.762 0.319 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.213 -3.886 0.814 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -0.015 2.482 4.091 0.00 0.00 +0.061 C ATOM 25 C LIG 1 -0.403 2.095 2.656 0.00 0.00 +0.193 C ATOM 26 F LIG 1 -1.675 1.592 2.757 0.00 0.00 -0.229 F BRANCH 25 27 ATOM 27 C LIG 1 -0.342 3.340 1.775 0.00 0.00 +0.031 A ATOM 28 C LIG 1 -1.516 4.015 1.423 0.00 0.00 +0.130 A ATOM 29 F LIG 1 -2.708 3.569 1.843 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -1.493 5.160 0.629 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -0.278 5.665 0.175 0.00 0.00 +0.003 A ATOM 32 C LIG 1 0.908 5.025 0.525 0.00 0.00 +0.001 A ATOM 33 C LIG 1 0.879 3.877 1.322 0.00 0.00 +0.010 A ENDBRANCH 25 27 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 -1.219 -0.395 0.920 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 -1.703 0.513 -0.228 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -3.122 0.106 -0.679 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -3.099 -0.822 -1.890 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -2.422 -0.171 -3.111 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -3.454 0.414 -4.076 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -1.400 0.908 -2.713 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.707 0.553 -1.403 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 6