REMARK Name = BDB005388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.340 0.084 -0.645 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.485 -0.274 0.401 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.695 -0.588 -0.197 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.058 -1.009 0.179 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.648 -1.163 -1.191 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.728 -0.827 -2.227 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.876 -0.848 -3.438 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.513 -0.475 -1.534 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.746 -0.081 -1.828 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.983 -1.631 -1.406 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.715 -2.296 -0.406 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.144 -2.587 0.775 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.029 -2.724 -0.623 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.898 -3.541 0.622 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.647 -2.506 -1.849 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.942 -1.861 -2.859 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.627 -1.432 -2.639 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.762 0.037 1.031 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.112 -0.264 2.358 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.741 0.688 3.165 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.022 1.952 2.654 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.793 3.124 3.650 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.680 2.273 1.344 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.053 1.322 0.536 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.017 1.865 -0.114 0.00 0.00 +0.131 A ATOM 26 C LIG 1 2.716 0.556 -0.506 0.00 0.00 +0.059 A ATOM 27 C LIG 1 3.771 -0.312 -0.831 0.00 0.00 +0.019 A ATOM 28 C LIG 1 5.110 0.095 -0.707 0.00 0.00 -0.036 A ATOM 29 C LIG 1 5.382 1.389 -0.241 0.00 0.00 +0.008 A ATOM 30 C LIG 1 4.341 2.272 0.049 0.00 0.00 +0.046 A BRANCH 25 32 ATOM 31 C LIG 1 1.682 3.497 -1.013 0.00 0.00 +0.277 C ATOM 32 O LIG 1 2.024 2.769 0.169 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 6.232 -0.863 -1.037 0.00 0.00 +0.155 C BRANCH 33 34 ATOM 34 C LIG 1 7.169 -0.411 -2.142 0.00 0.00 +0.309 C ATOM 35 O LIG 1 7.206 0.698 -2.652 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 8.038 -1.388 -2.509 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 7.921 -2.232 -2.035 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 0.744 -0.380 1.832 0.00 0.00 +0.083 C ATOM 39 C LIG 1 1.984 -1.203 2.183 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.735 0.967 2.550 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 8