REMARK Name = BDB054389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.260 -2.422 2.912 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -2.320 -1.698 1.937 0.00 0.00 +0.249 C ATOM 3 C LIG 1 -1.245 -0.792 1.395 0.00 0.00 +0.047 C ATOM 4 C LIG 1 -0.052 -0.738 2.005 0.00 0.00 +0.025 C ATOM 5 C LIG 1 -1.800 -0.118 0.217 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -3.100 -0.618 0.071 0.00 0.00 +0.042 A ATOM 7 C LIG 1 -3.948 -0.212 -0.940 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -3.466 0.743 -1.836 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -2.168 1.266 -1.696 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -1.326 0.840 -0.661 0.00 0.00 +0.010 A ATOM 11 N LIG 1 -3.391 -1.538 1.074 0.00 0.00 -0.281 N ATOM 12 H LIG 1 -4.264 -2.027 1.193 0.00 0.00 +0.155 HD ENDROOT BRANCH 4 13 ATOM 13 C LIG 1 1.085 0.022 1.609 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.899 -0.148 0.446 0.00 0.00 +0.008 A ATOM 15 C LIG 1 2.910 0.820 0.503 0.00 0.00 +0.048 A ATOM 16 C LIG 1 3.889 0.952 -0.488 0.00 0.00 +0.026 A ATOM 17 C LIG 1 3.838 0.069 -1.570 0.00 0.00 +0.002 A ATOM 18 C LIG 1 2.851 -0.910 -1.654 0.00 0.00 +0.001 A ATOM 19 N LIG 1 2.724 1.532 1.669 0.00 0.00 -0.345 N ATOM 20 H LIG 1 3.306 2.291 1.991 0.00 0.00 +0.167 HD ATOM 21 C LIG 1 1.879 -1.031 -0.655 0.00 0.00 +0.010 A ATOM 22 C LIG 1 1.641 1.044 2.332 0.00 0.00 +0.115 A ATOM 23 CL LIG 1 1.235 1.775 3.811 0.00 0.00 -0.063 Cl ENDBRANCH 4 13 TORSDOF 1