REMARK Name = BDB040564 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.188 1.577 1.554 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -2.335 2.026 0.899 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -3.443 1.184 0.708 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 -4.750 1.902 -0.169 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -3.446 -0.147 1.177 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -2.259 -0.592 1.809 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 -2.061 -2.219 2.378 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 -1.156 0.253 1.994 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.617 -1.121 1.023 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -6.011 -0.529 1.170 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -6.377 0.053 2.190 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -6.861 -0.657 0.098 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -7.776 -0.245 0.222 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -6.524 -0.939 -1.201 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -7.325 -0.765 -2.115 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -5.105 -1.389 -1.450 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -4.504 -2.026 -0.212 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 0.010 2.472 1.732 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 1.995 1.424 0.696 0.00 0.00 +0.228 C ATOM 20 N LIG 1 0.931 2.311 0.629 0.00 0.00 -0.310 N ATOM 21 H LIG 1 0.675 2.727 -0.254 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 2.240 0.815 1.735 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 2.814 1.289 -0.607 0.00 0.00 +0.117 C ATOM 24 C LIG 1 1.909 0.829 -1.763 0.00 0.00 +0.030 C ATOM 25 C LIG 1 3.436 2.652 -0.959 0.00 0.00 +0.030 C BRANCH 23 31 ATOM 26 C LIG 1 7.169 -1.036 0.001 0.00 0.00 +0.069 C ATOM 27 C LIG 1 5.716 -0.810 -0.137 0.00 0.00 +0.079 A ATOM 28 C LIG 1 4.682 -1.720 -0.094 0.00 0.00 +0.125 A ATOM 29 C LIG 1 4.580 -3.176 0.094 0.00 0.00 +0.088 C ATOM 30 O LIG 1 3.513 -1.038 -0.270 0.00 0.00 -0.444 OA ATOM 31 C LIG 1 3.900 0.274 -0.384 0.00 0.00 +0.210 A ATOM 32 N LIG 1 5.208 0.452 -0.342 0.00 0.00 -0.217 NA ENDBRANCH 23 31 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5