REMARK Name = BDB005175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.686 -0.904 0.545 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.122 -0.178 -0.690 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.138 0.646 -1.461 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.143 0.248 -2.799 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.962 0.815 -3.752 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.825 1.823 -3.325 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.862 2.224 -1.980 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -4.877 2.576 -4.461 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.260 -0.799 -2.986 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -1.107 -1.298 -3.850 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.020 1.626 -1.035 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -0.649 -1.167 -1.797 0.00 0.00 +0.230 C ATOM 13 O LIG 1 0.141 -2.088 -1.679 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 0.150 0.538 -0.157 0.00 0.00 +0.066 C ATOM 15 C LIG 1 0.496 -0.219 1.152 0.00 0.00 +0.149 C ATOM 16 N LIG 1 -0.504 -1.301 1.326 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.090 -2.157 0.924 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.061 2.048 0.029 0.00 0.00 -0.040 A ATOM 19 C LIG 1 0.604 2.885 -0.962 0.00 0.00 +0.024 A ATOM 20 C LIG 1 0.532 4.274 -0.838 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 1.202 5.276 -2.065 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -0.078 4.852 0.271 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -0.627 4.036 1.258 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -0.562 2.646 1.137 0.00 0.00 +0.004 A ENDBRANCH 14 18 BRANCH 15 25 ATOM 25 C LIG 1 1.922 -0.804 1.101 0.00 0.00 +0.231 C ATOM 26 N LIG 1 2.919 0.156 1.071 0.00 0.00 -0.311 N ATOM 27 H LIG 1 2.647 1.131 1.134 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 2.157 -2.010 1.089 0.00 0.00 -0.274 OA BRANCH 26 29 ATOM 29 C LIG 1 4.340 -0.211 0.978 0.00 0.00 +0.078 C ATOM 30 C LIG 1 5.297 0.986 0.796 0.00 0.00 +0.057 C ATOM 31 C LIG 1 6.070 0.153 -0.265 0.00 0.00 +0.067 C ATOM 32 C LIG 1 7.287 -0.590 0.273 0.00 0.00 +0.041 C ATOM 33 C LIG 1 4.785 -0.705 -0.416 0.00 0.00 +0.057 C BRANCH 31 34 ATOM 34 O LIG 1 6.445 0.898 -1.443 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 6.678 0.226 -2.107 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 26 29 ENDBRANCH 15 25 BRANCH 1 36 ATOM 36 C LIG 1 -2.626 -2.090 0.234 0.00 0.00 +0.026 C BRANCH 36 38 ATOM 37 C LIG 1 -2.631 -3.209 2.551 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -3.487 -2.654 1.403 0.00 0.00 -0.036 C ATOM 39 C LIG 1 -4.440 -1.580 1.956 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -4.340 -3.811 0.839 0.00 0.00 +0.010 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 6