REMARK Name = BDB023813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.970 0.426 -2.229 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.751 1.074 -1.310 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.829 0.256 -1.021 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.843 0.742 -0.105 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -3.524 1.993 0.392 0.00 0.00 -0.296 N ATOM 6 C LIG 1 -4.367 2.748 1.280 0.00 0.00 +0.133 C ATOM 7 C LIG 1 -3.450 3.857 1.816 0.00 0.00 -0.010 C ATOM 8 C LIG 1 -2.739 3.392 3.098 0.00 0.00 +0.013 C ATOM 9 C LIG 1 -4.230 5.141 2.102 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -2.430 4.060 0.676 0.00 0.00 +0.082 C ATOM 11 C LIG 1 -2.396 2.717 0.006 0.00 0.00 +0.115 A ATOM 12 O LIG 1 -4.867 0.127 0.171 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -2.677 -0.943 -1.765 0.00 0.00 +0.017 A ATOM 14 N LIG 1 -1.477 2.312 -0.819 0.00 0.00 -0.216 NA ATOM 15 C LIG 1 -1.516 -0.805 -2.506 0.00 0.00 +0.097 A ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -3.503 -2.135 -1.799 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -4.034 -2.616 -2.997 0.00 0.00 +0.170 A ATOM 18 F LIG 1 -3.796 -1.986 -4.158 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -4.828 -3.756 -2.997 0.00 0.00 +0.201 A ATOM 20 F LIG 1 -5.342 -4.219 -4.148 0.00 0.00 -0.199 F ATOM 21 C LIG 1 -5.107 -4.443 -1.814 0.00 0.00 +0.167 A ATOM 22 C LIG 1 -4.581 -3.983 -0.601 0.00 0.00 +0.081 A ATOM 23 C LIG 1 -3.781 -2.824 -0.607 0.00 0.00 +0.028 A BRANCH 22 24 ATOM 24 C LIG 1 -4.799 -4.648 0.717 0.00 0.00 +0.245 C ATOM 25 O LIG 1 -4.229 -4.265 1.732 0.00 0.00 -0.270 OA ATOM 26 N LIG 1 -5.654 -5.708 0.763 0.00 0.00 -0.325 N ATOM 27 H LIG 1 -5.782 -6.191 1.640 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -6.085 -6.073 -0.080 0.00 0.00 +0.145 HD ENDBRANCH 22 24 BRANCH 21 29 ATOM 29 O LIG 1 -5.895 -5.566 -1.888 0.00 0.00 -0.503 OA ATOM 30 H LIG 1 -6.142 -5.685 -2.828 0.00 0.00 +0.292 HD ENDBRANCH 21 29 ENDBRANCH 13 16 BRANCH 1 31 ATOM 31 C LIG 1 0.230 0.970 -2.837 0.00 0.00 +0.219 C BRANCH 31 34 ATOM 32 N LIG 1 1.530 1.269 -0.801 0.00 0.00 -0.283 N ATOM 33 H LIG 1 0.691 1.776 -0.508 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 1.471 0.637 -2.034 0.00 0.00 +0.237 C ATOM 35 O LIG 1 2.325 -0.118 -2.494 0.00 0.00 -0.274 OA BRANCH 32 42 ATOM 36 C LIG 1 4.799 0.508 0.885 0.00 0.00 +0.127 A ATOM 37 N LIG 1 4.599 1.073 2.092 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 3.414 1.675 2.334 0.00 0.00 +0.235 A ATOM 39 F LIG 1 3.261 2.218 3.553 0.00 0.00 -0.182 F ATOM 40 C LIG 1 2.379 1.761 1.418 0.00 0.00 +0.116 A ATOM 41 CL LIG 1 0.907 2.550 1.847 0.00 0.00 -0.077 Cl ATOM 42 C LIG 1 2.572 1.190 0.162 0.00 0.00 +0.060 A ATOM 43 C LIG 1 3.803 0.575 -0.095 0.00 0.00 +0.068 A BRANCH 36 46 ATOM 44 C LIG 1 6.679 -1.007 -1.563 0.00 0.00 +0.030 C ATOM 45 C LIG 1 6.075 -1.327 -0.193 0.00 0.00 +0.097 C ATOM 46 N LIG 1 6.034 -0.089 0.625 0.00 0.00 -0.308 N ATOM 47 C LIG 1 6.995 -0.047 1.746 0.00 0.00 +0.135 C ATOM 48 C LIG 1 8.330 -0.680 1.329 0.00 0.00 +0.179 C ATOM 49 O LIG 1 8.230 -2.035 0.865 0.00 0.00 -0.376 OA ATOM 50 C LIG 1 6.892 -2.425 0.530 0.00 0.00 +0.182 C ENDBRANCH 36 46 ENDBRANCH 32 42 ENDBRANCH 31 34 ENDBRANCH 1 31 TORSDOF 7