REMARK Name = BDB029015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.682 1.337 3.262 0.00 0.00 +0.153 C ATOM 2 N LIG 1 3.831 1.502 2.105 0.00 0.00 -0.302 N ATOM 3 C LIG 1 4.056 0.659 1.010 0.00 0.00 +0.263 A ATOM 4 O LIG 1 4.940 -0.189 0.975 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 3.138 0.898 -0.082 0.00 0.00 +0.091 A ATOM 6 C LIG 1 2.950 0.313 -1.363 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.905 1.000 -1.961 0.00 0.00 +0.097 A ATOM 8 N LIG 1 1.461 1.959 -1.085 0.00 0.00 -0.322 N ATOM 9 C LIG 1 2.200 1.895 0.063 0.00 0.00 +0.149 A ATOM 10 N LIG 1 1.990 2.688 1.139 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.824 2.457 2.108 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 3.629 -0.799 -1.999 0.00 0.00 -0.013 A ATOM 13 C LIG 1 3.789 -2.005 -1.313 0.00 0.00 +0.025 A ATOM 14 C LIG 1 4.471 -3.077 -1.903 0.00 0.00 +0.080 A ATOM 15 C LIG 1 4.970 -2.959 -3.207 0.00 0.00 +0.147 A ATOM 16 C LIG 1 4.805 -1.753 -3.895 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 5.406 -1.546 -5.500 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 4.139 -0.679 -3.296 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 4.628 -4.308 -1.095 0.00 0.00 +0.245 C ATOM 20 O LIG 1 3.781 -4.672 -0.291 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 5.790 -5.014 -1.280 0.00 0.00 -0.325 N ATOM 22 H LIG 1 5.946 -5.735 -0.578 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 6.626 -4.514 -1.571 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 5.599 -4.001 -3.841 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 5.471 -4.810 -3.316 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.388 2.907 -1.331 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 -0.958 2.414 -0.830 0.00 0.00 +0.237 C ATOM 28 N LIG 1 -0.996 2.109 0.514 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -0.122 2.201 1.027 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -1.915 2.350 -1.597 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.085 1.577 1.257 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -1.863 1.133 2.558 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 -0.311 1.213 3.316 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -2.929 0.594 3.255 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -4.177 0.470 2.757 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -4.412 0.893 1.498 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -3.380 1.466 0.743 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -5.717 0.795 0.964 0.00 0.00 -0.307 N ATOM 39 C LIG 1 -5.910 0.426 -0.466 0.00 0.00 +0.106 C ATOM 40 C LIG 1 -6.767 -0.772 -0.831 0.00 0.00 +0.141 C ATOM 41 O LIG 1 -7.508 -1.429 0.230 0.00 0.00 -0.373 OA ATOM 42 C LIG 1 -6.891 -1.293 1.522 0.00 0.00 +0.179 C ATOM 43 C LIG 1 -7.231 0.622 -1.156 0.00 0.00 +0.058 C ATOM 44 C LIG 1 -6.716 0.185 1.868 0.00 0.00 +0.135 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7