REMARK Name = BDB046779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 3.071 1.773 2.395 0.00 0.00 -0.267 OA ATOM 2 C LIG 1 2.340 1.254 1.562 0.00 0.00 +0.262 A ATOM 3 C LIG 1 2.800 0.960 0.195 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.884 0.371 -0.673 0.00 0.00 +0.100 A ATOM 5 C LIG 1 2.343 0.104 -1.954 0.00 0.00 +0.139 A ATOM 6 N LIG 1 3.598 0.380 -2.392 0.00 0.00 -0.261 NA ATOM 7 C LIG 1 4.447 0.952 -1.509 0.00 0.00 +0.111 A ATOM 8 N LIG 1 0.567 0.057 -0.297 0.00 0.00 -0.194 NA ATOM 9 C LIG 1 0.217 0.335 0.916 0.00 0.00 +0.304 A ATOM 10 C LIG 1 4.099 1.261 -0.208 0.00 0.00 +0.035 A ATOM 11 N LIG 1 1.043 0.910 1.834 0.00 0.00 -0.276 N ATOM 12 H LIG 1 0.696 1.095 2.763 0.00 0.00 +0.173 HD ENDROOT BRANCH 9 13 ATOM 13 O LIG 1 -1.039 0.089 1.446 0.00 0.00 -0.425 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.958 -0.509 0.573 0.00 0.00 +0.135 A ATOM 15 C LIG 1 -2.627 0.270 -0.372 0.00 0.00 +0.093 A ATOM 16 C LIG 1 -3.567 -0.341 -1.200 0.00 0.00 +0.139 A ATOM 17 C LIG 1 -3.842 -1.708 -1.068 0.00 0.00 +0.083 A ATOM 18 CL LIG 1 -5.003 -2.493 -2.076 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -3.175 -2.469 -0.103 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -2.231 -1.867 0.729 0.00 0.00 +0.048 A BRANCH 16 21 ATOM 21 O LIG 1 -4.226 0.401 -2.143 0.00 0.00 -0.505 OA ATOM 22 H LIG 1 -3.877 1.306 -2.145 0.00 0.00 +0.292 HD ENDBRANCH 16 21 ENDBRANCH 13 14 ENDBRANCH 9 13 TORSDOF 3