REMARK Name = BDB029112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.755 -4.482 3.510 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.366 -3.185 3.001 0.00 0.00 -0.302 N ATOM 3 C LIG 1 -3.992 -2.731 1.833 0.00 0.00 +0.263 A ATOM 4 O LIG 1 -4.849 -3.372 1.232 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -3.527 -1.427 1.407 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -3.855 -0.566 0.323 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -3.066 0.564 0.471 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -2.270 0.397 1.581 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -2.564 -0.801 2.171 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -1.979 -1.257 3.304 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.407 -2.430 3.662 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -4.789 -0.731 -0.777 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.687 0.293 -1.102 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.588 0.133 -2.166 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.594 -1.046 -2.912 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.696 -2.066 -2.586 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.670 -3.529 -3.506 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.799 -1.913 -1.528 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -7.533 1.229 -2.456 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.745 1.084 -2.400 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -6.959 2.431 -2.770 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.593 3.152 -3.093 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.988 2.494 -3.041 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.446 -1.180 -3.975 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.368 -2.094 -4.309 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 -1.308 1.370 2.072 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.028 1.302 1.349 0.00 0.00 +0.237 C ATOM 28 N LIG 1 0.779 2.455 1.547 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.394 3.171 2.158 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 0.383 0.335 0.682 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.056 2.767 1.009 0.00 0.00 +0.057 A ATOM 32 C LIG 1 2.646 3.983 1.361 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 1.874 5.101 2.425 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 3.881 4.290 0.825 0.00 0.00 +0.134 A ATOM 35 N LIG 1 4.561 3.478 -0.017 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 4.013 2.289 -0.354 0.00 0.00 +0.123 A ATOM 37 C LIG 1 2.752 1.928 0.135 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 4.707 1.462 -1.230 0.00 0.00 -0.310 N ATOM 39 C LIG 1 4.683 0.001 -1.016 0.00 0.00 +0.141 C ATOM 40 C LIG 1 6.101 -0.624 -1.044 0.00 0.00 +0.085 C ATOM 41 C LIG 1 6.115 -2.156 -0.751 0.00 0.00 +0.037 C ATOM 42 C LIG 1 6.407 -1.837 0.725 0.00 0.00 +0.006 C ATOM 43 C LIG 1 6.916 -0.456 0.278 0.00 0.00 +0.037 C ATOM 44 O LIG 1 6.836 -0.256 -2.248 0.00 0.00 -0.370 OA ATOM 45 C LIG 1 6.533 1.024 -2.819 0.00 0.00 +0.179 C ATOM 46 C LIG 1 5.950 2.008 -1.795 0.00 0.00 +0.134 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7