REMARK Name = BDB010913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.976 0.345 -2.122 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.653 0.160 -0.784 0.00 0.00 -0.322 N ATOM 3 C LIG 1 1.702 -0.527 -0.198 0.00 0.00 +0.114 A ATOM 4 C LIG 1 2.513 -0.877 -1.266 0.00 0.00 +0.183 A ATOM 5 N LIG 1 3.627 -1.618 -1.166 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 3.885 -1.994 0.087 0.00 0.00 +0.202 A ATOM 7 N LIG 1 3.188 -1.687 1.205 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 2.079 -0.918 1.083 0.00 0.00 +0.101 A ATOM 9 N LIG 1 2.069 -0.334 -2.430 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.088 -2.827 0.310 0.00 0.00 +0.220 A ATOM 11 N LIG 1 5.393 -3.210 1.561 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.889 -2.990 2.404 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 6.514 -3.938 1.484 0.00 0.00 +0.440 A ATOM 14 O LIG 1 7.099 -4.455 2.423 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 6.898 -4.006 0.168 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 5.928 -3.256 -0.575 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.425 -0.544 2.330 0.00 0.00 +0.004 A ATOM 18 C LIG 1 0.811 -1.518 3.133 0.00 0.00 +0.030 A ATOM 19 C LIG 1 0.189 -1.161 4.330 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -0.584 -2.367 5.282 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 0.184 0.165 4.756 0.00 0.00 +0.020 A ATOM 22 C LIG 1 0.814 1.140 3.985 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.434 0.786 2.784 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 0.254 1.241 -3.101 0.00 0.00 +0.232 C BRANCH 24 25 ATOM 25 C LIG 1 0.487 2.719 -2.777 0.00 0.00 +0.077 A ATOM 26 N LIG 1 -0.480 3.414 -2.115 0.00 0.00 -0.257 NA ATOM 27 C LIG 1 -0.238 4.713 -1.834 0.00 0.00 +0.111 A ATOM 28 C LIG 1 0.935 5.367 -2.166 0.00 0.00 +0.020 A ATOM 29 C LIG 1 1.923 4.649 -2.826 0.00 0.00 +0.003 A ATOM 30 C LIG 1 1.701 3.310 -3.136 0.00 0.00 +0.026 A ENDBRANCH 24 25 BRANCH 24 32 ATOM 31 C LIG 1 -1.798 1.248 -4.295 0.00 0.00 +0.195 C ATOM 32 O LIG 1 -1.121 0.838 -3.115 0.00 0.00 -0.366 OA ENDBRANCH 24 32 ENDBRANCH 1 24 BRANCH 2 33 ATOM 33 C LIG 1 -0.559 0.608 -0.113 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 -1.484 -0.536 0.360 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -2.168 -1.252 -0.820 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -3.378 -2.048 -0.345 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -4.472 -1.119 0.211 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -5.338 -1.870 1.224 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.896 0.177 0.811 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.505 -0.029 1.402 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 7