REMARK Name = BDB046686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.826 0.074 0.286 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -1.157 -0.333 -1.096 0.00 0.00 +0.350 A ATOM 3 O LIG 1 -0.290 -0.608 -1.920 0.00 0.00 -0.244 OA ATOM 4 O LIG 1 -2.503 -0.396 -1.439 0.00 0.00 -0.421 OA ATOM 5 C LIG 1 -3.533 -0.090 -0.528 0.00 0.00 +0.153 A ATOM 6 C LIG 1 -3.209 0.293 0.770 0.00 0.00 +0.021 A ATOM 7 C LIG 1 -4.236 0.595 1.668 0.00 0.00 +0.031 A ATOM 8 C LIG 1 -5.567 0.510 1.253 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -5.888 0.126 -0.049 0.00 0.00 +0.039 A ATOM 10 CL LIG 1 -6.828 0.883 2.364 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 -4.863 -0.175 -0.945 0.00 0.00 +0.062 A ATOM 12 BR LIG 1 -5.319 -0.694 -2.709 0.00 0.00 -0.046 Br ATOM 13 C LIG 1 -1.809 0.367 1.156 0.00 0.00 +0.031 A ENDROOT BRANCH 1 15 ATOM 14 O LIG 1 0.776 0.533 1.965 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 0.583 0.187 0.801 0.00 0.00 +0.255 C ATOM 16 N LIG 1 1.569 -0.117 -0.106 0.00 0.00 -0.278 N ATOM 17 H LIG 1 1.299 -0.395 -1.055 0.00 0.00 +0.155 HD BRANCH 16 18 ATOM 18 C LIG 1 2.969 -0.101 0.084 0.00 0.00 +0.076 A ATOM 19 C LIG 1 3.761 -0.458 -1.019 0.00 0.00 +0.138 A ATOM 20 C LIG 1 5.153 -0.477 -0.941 0.00 0.00 +0.047 A ATOM 21 C LIG 1 5.772 -0.133 0.260 0.00 0.00 +0.004 A ATOM 22 C LIG 1 4.999 0.224 1.365 0.00 0.00 +0.002 A ATOM 23 C LIG 1 3.602 0.240 1.278 0.00 0.00 +0.027 A BRANCH 19 24 ATOM 24 O LIG 1 3.130 -0.793 -2.190 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 3.801 -1.014 -2.855 0.00 0.00 +0.292 HD ENDBRANCH 19 24 ENDBRANCH 16 18 ENDBRANCH 1 15 TORSDOF 3