REMARK Name = BDB057944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.034 -0.042 0.433 0.00 0.00 +0.061 A ATOM 2 N LIG 1 0.706 -1.119 0.985 0.00 0.00 -0.335 N ATOM 3 C LIG 1 1.297 -0.752 2.184 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.097 0.622 2.329 0.00 0.00 +0.008 A ATOM 5 C LIG 1 1.613 1.263 3.478 0.00 0.00 +0.010 A ATOM 6 C LIG 1 2.321 0.526 4.431 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.518 -0.838 4.260 0.00 0.00 +0.002 A ATOM 8 C LIG 1 2.012 -1.500 3.137 0.00 0.00 +0.026 A ATOM 9 C LIG 1 0.338 1.074 1.201 0.00 0.00 +0.015 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -1.898 -0.971 -1.110 0.00 0.00 +0.135 A ATOM 11 C LIG 1 -0.853 -0.088 -0.868 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -0.736 0.784 -1.998 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.694 0.381 -2.927 0.00 0.00 +0.049 A ATOM 14 C LIG 1 -1.866 1.007 -4.168 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -1.013 2.069 -4.477 0.00 0.00 +0.043 A ATOM 16 C LIG 1 -0.021 2.479 -3.593 0.00 0.00 +0.021 A ATOM 17 CL LIG 1 -1.184 2.871 -5.992 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 0.133 1.837 -2.358 0.00 0.00 +0.012 A ATOM 19 N LIG 1 -2.356 -0.688 -2.380 0.00 0.00 -0.348 N ATOM 20 H LIG 1 -3.124 -1.179 -2.819 0.00 0.00 +0.166 HD BRANCH 10 21 ATOM 21 C LIG 1 -2.572 -1.973 -0.320 0.00 0.00 +0.356 C ATOM 22 O LIG 1 -3.375 -2.774 -0.781 0.00 0.00 -0.243 OA BRANCH 21 23 ATOM 23 O LIG 1 -2.231 -1.879 0.990 0.00 0.00 -0.460 OA BRANCH 23 25 ATOM 24 C LIG 1 -4.197 -2.195 2.361 0.00 0.00 +0.048 C ATOM 25 C LIG 1 -2.884 -2.787 1.887 0.00 0.00 +0.229 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 10 21 ENDBRANCH 1 11 BRANCH 9 26 ATOM 26 C LIG 1 -0.185 2.417 0.990 0.00 0.00 -0.015 A ATOM 27 C LIG 1 -1.565 2.651 0.933 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -2.053 3.945 0.741 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -1.166 5.014 0.617 0.00 0.00 +0.000 A ATOM 30 C LIG 1 0.208 4.793 0.689 0.00 0.00 +0.001 A ATOM 31 C LIG 1 0.698 3.499 0.879 0.00 0.00 +0.008 A ENDBRANCH 9 26 BRANCH 2 32 ATOM 32 C LIG 1 0.935 -2.402 0.323 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 C LIG 1 1.979 -2.298 -0.767 0.00 0.00 -0.028 A ATOM 34 C LIG 1 3.332 -2.095 -0.450 0.00 0.00 +0.007 A ATOM 35 C LIG 1 4.290 -1.983 -1.460 0.00 0.00 +0.020 A ATOM 36 C LIG 1 3.903 -2.074 -2.795 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 5.083 -1.933 -4.039 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 2.567 -2.278 -3.128 0.00 0.00 +0.020 A ATOM 39 C LIG 1 1.609 -2.392 -2.118 0.00 0.00 +0.007 A ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 7