REMARK Name = BDB060541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.556 -1.567 -3.669 0.00 0.00 +0.161 A ATOM 2 N LIG 1 -0.558 -1.918 -4.533 0.00 0.00 -0.342 N ATOM 3 H LIG 1 -0.702 -2.433 -5.391 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 0.624 -1.466 -4.008 0.00 0.00 +0.112 A ATOM 5 C LIG 1 0.279 -0.835 -2.830 0.00 0.00 +0.089 A ATOM 6 N LIG 1 -1.084 -0.897 -2.634 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -4.079 -1.581 -2.950 0.00 0.00 +0.082 A ATOM 8 C LIG 1 -3.058 -1.921 -3.872 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -3.523 -2.595 -4.932 0.00 0.00 -0.169 NA ATOM 10 N LIG 1 -4.847 -2.677 -4.679 0.00 0.00 -0.282 N ATOM 11 H LIG 1 -5.439 -3.153 -5.351 0.00 0.00 +0.188 HD ATOM 12 C LIG 1 -5.224 -2.089 -3.506 0.00 0.00 +0.129 A BRANCH 7 15 ATOM 13 O LIG 1 -6.071 -0.775 -0.981 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -4.869 -0.565 -0.854 0.00 0.00 +0.248 C ATOM 15 N LIG 1 -3.889 -0.896 -1.762 0.00 0.00 -0.278 N ATOM 16 H LIG 1 -2.923 -0.610 -1.611 0.00 0.00 +0.155 HD BRANCH 14 17 ATOM 17 C LIG 1 -4.386 0.142 0.371 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -3.096 -0.049 0.887 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -2.704 0.645 2.033 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -1.118 0.420 2.665 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -3.582 1.518 2.675 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -4.871 1.696 2.174 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.273 1.008 1.028 0.00 0.00 +0.013 A ENDBRANCH 14 17 ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 5 24 ATOM 24 C LIG 1 1.177 -0.180 -1.895 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.667 0.792 -1.022 0.00 0.00 +0.010 A ATOM 26 C LIG 1 1.495 1.423 -0.090 0.00 0.00 +0.005 A ATOM 27 C LIG 1 2.851 1.089 -0.007 0.00 0.00 -0.033 A ATOM 28 C LIG 1 3.364 0.119 -0.881 0.00 0.00 +0.005 A ATOM 29 C LIG 1 2.535 -0.507 -1.818 0.00 0.00 +0.010 A BRANCH 27 30 ATOM 30 C LIG 1 3.746 1.748 1.021 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 N LIG 1 4.238 0.809 2.042 0.00 0.00 -0.294 NA ATOM 32 C LIG 1 5.265 1.461 2.881 0.00 0.00 +0.113 C ATOM 33 C LIG 1 5.751 0.526 3.999 0.00 0.00 +0.175 C ATOM 34 O LIG 1 4.662 0.111 4.833 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 3.676 -0.568 4.044 0.00 0.00 +0.175 C ATOM 36 C LIG 1 3.143 0.335 2.920 0.00 0.00 +0.113 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 5 24 TORSDOF 6