REMARK Name = BDB005203 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.311 -0.261 0.190 0.00 0.00 +0.146 C ATOM 2 C LIG 1 -0.731 0.018 1.273 0.00 0.00 +0.040 C ATOM 3 C LIG 1 -1.899 0.586 0.456 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.958 1.286 1.280 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.208 0.747 0.969 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.377 1.187 1.551 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.267 2.210 2.493 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.019 2.764 2.827 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -6.686 2.805 3.265 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.072 -0.263 0.033 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.817 -0.821 -0.358 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.848 2.302 2.217 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.742 -0.461 -0.322 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.357 -1.312 -1.106 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.131 1.516 -0.514 0.00 0.00 +0.104 C ATOM 16 N LIG 1 0.163 0.841 -0.811 0.00 0.00 -0.297 NA ATOM 17 H LIG 1 0.908 1.528 -0.692 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 18 ATOM 18 C LIG 1 -1.862 1.997 -1.752 0.00 0.00 -0.029 A ATOM 19 C LIG 1 -2.666 3.147 -1.680 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -3.371 3.601 -2.797 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.284 2.910 -4.003 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -2.494 1.766 -4.092 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.790 1.312 -2.974 0.00 0.00 +0.005 A ENDBRANCH 15 18 BRANCH 1 25 ATOM 24 O LIG 1 2.084 -0.012 1.850 0.00 0.00 -0.274 OA ATOM 25 C LIG 1 1.762 -0.274 0.697 0.00 0.00 +0.231 C ATOM 26 N LIG 1 2.665 -0.592 -0.301 0.00 0.00 -0.311 N ATOM 27 H LIG 1 2.299 -0.571 -1.250 0.00 0.00 +0.149 HD BRANCH 26 28 ATOM 28 C LIG 1 4.101 -0.483 -0.111 0.00 0.00 +0.073 C ATOM 29 C LIG 1 4.592 0.911 -0.513 0.00 0.00 +0.025 C ATOM 30 C LIG 1 6.088 1.092 -0.253 0.00 0.00 +0.033 C ATOM 31 C LIG 1 6.877 -0.221 -0.266 0.00 0.00 +0.115 C ATOM 32 C LIG 1 6.278 -1.225 -1.244 0.00 0.00 +0.033 C ATOM 33 C LIG 1 4.832 -1.582 -0.897 0.00 0.00 +0.025 C BRANCH 31 34 ATOM 34 O LIG 1 8.225 0.036 -0.637 0.00 0.00 -0.392 OA ATOM 35 H LIG 1 8.591 0.675 -0.000 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 26 28 ENDBRANCH 1 25 BRANCH 2 36 ATOM 36 C LIG 1 -0.999 -1.092 2.305 0.00 0.00 +0.042 C BRANCH 36 37 ATOM 37 C LIG 1 -1.373 -2.470 1.834 0.00 0.00 -0.047 A ATOM 38 C LIG 1 -0.392 -3.367 1.392 0.00 0.00 +0.003 A ATOM 39 C LIG 1 -0.739 -4.657 0.986 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.069 -5.068 1.027 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -3.053 -4.191 1.481 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -2.706 -2.904 1.889 0.00 0.00 +0.003 A ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 6