REMARK Name = BDB050412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.148 2.088 -1.002 0.00 0.00 +0.112 A ATOM 2 C LIG 1 -0.788 1.060 -1.002 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -1.465 1.074 -2.265 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -0.913 2.111 -3.015 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.321 2.416 -4.320 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.356 1.653 -4.865 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -2.973 0.648 -4.130 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -2.894 1.985 -6.467 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -2.549 0.365 -2.826 0.00 0.00 +0.012 A ATOM 10 N LIG 1 0.014 2.729 -2.218 0.00 0.00 -0.350 N ATOM 11 H LIG 1 0.570 3.534 -2.479 0.00 0.00 +0.166 HD ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.083 0.073 0.181 0.00 0.00 +0.079 A ATOM 13 N LIG 1 -1.171 -1.304 0.107 0.00 0.00 -0.325 N ATOM 14 C LIG 1 -1.251 -1.775 1.394 0.00 0.00 +0.200 A ATOM 15 N LIG 1 -1.307 -0.801 2.267 0.00 0.00 -0.235 NA ATOM 16 C LIG 1 -1.248 0.360 1.531 0.00 0.00 +0.097 A BRANCH 16 17 ATOM 17 C LIG 1 -1.362 1.661 2.176 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -0.825 1.834 3.462 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -0.916 3.066 4.112 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -1.557 4.125 3.482 0.00 0.00 +0.123 A ATOM 21 F LIG 1 -1.647 5.307 4.105 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -2.118 3.971 2.221 0.00 0.00 +0.039 A ATOM 23 C LIG 1 -2.029 2.736 1.571 0.00 0.00 +0.013 A ENDBRANCH 16 17 BRANCH 13 24 ATOM 24 C LIG 1 -0.841 -2.168 -1.022 0.00 0.00 +0.158 C BRANCH 24 25 ATOM 25 C LIG 1 -2.025 -2.818 -1.703 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -3.226 -3.131 -1.046 0.00 0.00 +0.007 A ATOM 27 C LIG 1 -4.275 -3.754 -1.731 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -4.130 -4.083 -3.076 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -5.423 -4.844 -3.916 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -2.943 -3.800 -3.742 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -1.895 -3.178 -3.058 0.00 0.00 +0.007 A ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 2 12 BRANCH 1 33 ATOM 32 O LIG 1 1.671 3.669 -0.199 0.00 0.00 -0.269 OA ATOM 33 C LIG 1 1.181 2.548 -0.096 0.00 0.00 +0.261 C ATOM 34 N LIG 1 1.638 1.634 0.816 0.00 0.00 -0.309 N ATOM 35 H LIG 1 1.188 0.735 0.882 0.00 0.00 +0.149 HD BRANCH 34 36 ATOM 36 C LIG 1 2.653 1.968 1.796 0.00 0.00 +0.120 C BRANCH 36 37 ATOM 37 C LIG 1 3.008 0.791 2.726 0.00 0.00 +0.103 C BRANCH 37 38 ATOM 38 N LIG 1 3.960 -0.198 2.179 0.00 0.00 -0.297 NA ATOM 39 C LIG 1 4.258 -1.223 3.208 0.00 0.00 +0.112 C ATOM 40 C LIG 1 5.207 -2.308 2.679 0.00 0.00 +0.175 C ATOM 41 O LIG 1 4.660 -2.947 1.518 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 4.443 -1.973 0.491 0.00 0.00 +0.175 C ATOM 43 C LIG 1 3.475 -0.873 0.961 0.00 0.00 +0.112 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 1 33 TORSDOF 8