REMARK Name = BDB005719 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.326 0.433 -0.594 0.00 0.00 -0.310 N ATOM 2 C LIG 1 0.112 1.689 -0.203 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -0.819 2.072 0.762 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.680 3.275 1.450 0.00 0.00 +0.061 A ATOM 5 C LIG 1 0.422 4.029 1.102 0.00 0.00 +0.112 A ATOM 6 N LIG 1 1.337 3.685 0.157 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -1.805 1.137 0.898 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 1.195 2.517 -0.524 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.533 0.189 0.035 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -2.269 -0.936 -0.202 0.00 0.00 -0.297 N ATOM 11 C LIG 1 -3.034 -1.440 0.964 0.00 0.00 +0.084 C ATOM 12 C LIG 1 -4.418 -0.768 1.107 0.00 0.00 +0.035 C ATOM 13 C LIG 1 -5.456 -1.779 1.611 0.00 0.00 +0.165 C ATOM 14 O LIG 1 -4.880 -2.604 2.619 0.00 0.00 -0.379 OA ATOM 15 C LIG 1 -3.896 -3.503 2.111 0.00 0.00 +0.161 C ATOM 16 C LIG 1 -4.904 -0.071 -0.170 0.00 0.00 +0.009 C ATOM 17 C LIG 1 -4.477 -0.844 -1.407 0.00 0.00 +0.019 C ATOM 18 C LIG 1 -3.139 -2.967 0.900 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -2.958 -0.989 -1.508 0.00 0.00 +0.108 C ENDBRANCH 9 10 BRANCH 5 20 ATOM 20 C LIG 1 0.671 5.317 1.769 0.00 0.00 +0.201 A ATOM 21 N LIG 1 1.739 6.042 1.411 0.00 0.00 -0.270 N ATOM 22 H LIG 1 2.421 5.806 0.710 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 1.725 7.150 2.162 0.00 0.00 +0.440 A ATOM 24 O LIG 1 2.541 8.057 2.122 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 0.630 7.097 2.992 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 -0.041 5.865 2.697 0.00 0.00 -0.053 NA ENDBRANCH 5 20 BRANCH 8 27 ATOM 27 C LIG 1 2.198 2.256 -1.541 0.00 0.00 +0.022 A ATOM 28 C LIG 1 3.522 1.947 -1.199 0.00 0.00 +0.033 A ATOM 29 C LIG 1 4.456 1.701 -2.200 0.00 0.00 +0.060 A ATOM 30 CL LIG 1 6.074 1.292 -1.800 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 4.047 1.782 -3.521 0.00 0.00 +0.130 A ATOM 32 N LIG 1 2.784 2.095 -3.897 0.00 0.00 -0.261 NA ATOM 33 C LIG 1 1.900 2.342 -2.901 0.00 0.00 +0.120 A ENDBRANCH 8 27 BRANCH 1 34 ATOM 34 C LIG 1 0.397 -0.525 -1.415 0.00 0.00 +0.128 C BRANCH 34 39 ATOM 35 C LIG 1 4.100 -2.032 1.470 0.00 0.00 +0.007 C ATOM 36 C LIG 1 3.538 -2.991 0.416 0.00 0.00 -0.014 C ATOM 37 C LIG 1 3.753 -2.455 -1.012 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.482 -1.927 -1.684 0.00 0.00 +0.005 C ATOM 39 C LIG 1 1.581 -1.190 -0.690 0.00 0.00 +0.009 C ATOM 40 C LIG 1 1.116 -2.140 0.430 0.00 0.00 +0.005 C ATOM 41 C LIG 1 2.065 -3.316 0.680 0.00 0.00 +0.003 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 5