REMARK Name = BDB056213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.486 -0.812 -0.070 0.00 0.00 +0.090 C ATOM 2 C LIG 1 -0.144 -0.192 0.357 0.00 0.00 +0.034 C ATOM 3 C LIG 1 1.060 -1.068 -0.048 0.00 0.00 +0.072 C ATOM 4 C LIG 1 0.776 -2.505 0.514 0.00 0.00 +0.099 C ATOM 5 N LIG 1 -0.508 -3.076 0.081 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 -0.501 -3.173 -0.935 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -1.622 -2.224 0.495 0.00 0.00 +0.093 C ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 2.436 -0.629 0.357 0.00 0.00 -0.283 NA ATOM 9 C LIG 1 2.777 0.821 0.435 0.00 0.00 +0.033 C ATOM 10 C LIG 1 2.627 1.566 -0.909 0.00 0.00 +0.029 C ATOM 11 C LIG 1 1.985 1.579 1.532 0.00 0.00 +0.029 C ATOM 12 C LIG 1 4.261 0.941 0.922 0.00 0.00 +0.135 C ATOM 13 N LIG 1 5.222 0.233 0.099 0.00 0.00 -0.267 N ATOM 14 C LIG 1 4.902 -1.079 -0.246 0.00 0.00 +0.234 C ATOM 15 O LIG 1 5.737 -1.969 -0.428 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 3.423 -1.358 -0.508 0.00 0.00 +0.181 C BRANCH 13 17 ATOM 17 C LIG 1 6.597 0.635 0.119 0.00 0.00 +0.055 A ATOM 18 C LIG 1 7.420 0.516 -1.022 0.00 0.00 +0.062 A ATOM 19 CL LIG 1 6.801 0.057 -2.576 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 8.767 0.896 -0.970 0.00 0.00 +0.022 A ATOM 21 C LIG 1 9.307 1.415 0.205 0.00 0.00 +0.002 A ATOM 22 C LIG 1 8.500 1.569 1.327 0.00 0.00 +0.002 A ATOM 23 C LIG 1 7.154 1.190 1.283 0.00 0.00 +0.025 A ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 26 ATOM 24 N LIG 1 -3.872 -0.327 -0.134 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -3.917 -1.077 -0.810 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.657 0.051 0.392 0.00 0.00 +0.218 C ATOM 27 O LIG 1 -2.529 1.005 1.153 0.00 0.00 -0.275 OA BRANCH 24 28 ATOM 28 C LIG 1 -5.108 0.374 0.192 0.00 0.00 +0.103 C BRANCH 28 29 ATOM 29 C LIG 1 -6.110 0.142 -0.929 0.00 0.00 -0.027 A ATOM 30 C LIG 1 -6.730 -1.104 -1.123 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -7.632 -1.296 -2.173 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -7.917 -0.246 -3.042 0.00 0.00 +0.041 A ATOM 33 CL LIG 1 -9.027 -0.484 -4.335 0.00 0.00 -0.084 Cl ATOM 34 C LIG 1 -7.306 0.993 -2.873 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -6.403 1.185 -1.824 0.00 0.00 +0.007 A ENDBRANCH 28 29 BRANCH 28 37 ATOM 36 C LIG 1 -6.830 0.770 2.039 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -5.624 -0.042 1.585 0.00 0.00 +0.024 C ENDBRANCH 28 37 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 6