REMARK Name = BDB010627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.870 0.052 -1.484 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.155 0.805 -0.935 0.00 0.00 -0.308 N ATOM 3 C LIG 1 0.430 1.764 -0.130 0.00 0.00 +0.115 A ATOM 4 C LIG 1 1.779 1.440 -0.156 0.00 0.00 +0.184 A ATOM 5 N LIG 1 2.732 2.075 0.544 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 2.240 3.071 1.293 0.00 0.00 +0.202 A ATOM 7 N LIG 1 0.964 3.489 1.371 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 0.022 2.852 0.637 0.00 0.00 +0.101 A ATOM 9 N LIG 1 2.035 0.410 -1.004 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 3.239 3.788 2.116 0.00 0.00 +0.220 A ATOM 11 N LIG 1 4.527 3.411 2.061 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.921 2.668 1.506 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 5.204 4.212 2.893 0.00 0.00 +0.440 A ATOM 14 O LIG 1 6.404 4.170 3.112 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 4.318 5.093 3.464 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 3.029 4.778 2.923 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.321 3.412 0.704 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -1.878 4.085 -0.396 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -3.160 4.628 -0.317 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -3.833 5.421 -1.688 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -3.901 4.529 0.858 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.351 3.890 1.967 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.068 3.343 1.891 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 1.528 -2.167 -2.244 0.00 0.00 +0.190 C ATOM 25 N LIG 1 0.645 -0.936 -2.395 0.00 0.00 -0.285 N ATOM 26 C LIG 1 0.640 -0.429 -3.800 0.00 0.00 +0.137 C ATOM 27 C LIG 1 0.935 -1.546 -4.807 0.00 0.00 +0.179 C ATOM 28 O LIG 1 2.238 -2.118 -4.638 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 2.689 -2.112 -3.266 0.00 0.00 +0.192 C BRANCH 24 33 ATOM 30 C LIG 1 4.158 -3.405 1.791 0.00 0.00 +0.091 C ATOM 31 C LIG 1 3.054 -3.086 0.867 0.00 0.00 +0.169 A ATOM 32 N LIG 1 3.260 -2.791 -0.455 0.00 0.00 -0.195 NA ATOM 33 C LIG 1 2.037 -2.548 -0.878 0.00 0.00 +0.250 A ATOM 34 O LIG 1 1.091 -2.722 0.094 0.00 0.00 -0.336 OA ATOM 35 N LIG 1 1.774 -3.077 1.257 0.00 0.00 -0.062 NA ENDBRANCH 24 33 ENDBRANCH 1 25 BRANCH 2 36 ATOM 36 C LIG 1 -1.571 0.591 -1.161 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -2.285 -0.477 -0.300 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -1.820 -0.526 1.162 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -2.610 -1.551 1.974 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.555 -2.945 1.339 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -3.393 -3.938 2.143 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -3.024 -2.897 -0.119 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.230 -1.875 -0.933 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 6