REMARK Name = BDB018160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.706 -1.349 1.377 0.00 0.00 +0.252 C ATOM 2 C LIG 1 -0.456 -2.475 0.371 0.00 0.00 +0.198 C ATOM 3 C LIG 1 1.048 -2.684 0.535 0.00 0.00 +0.122 C ATOM 4 C LIG 1 1.657 -3.506 -0.590 0.00 0.00 +0.047 C ATOM 5 C LIG 1 1.565 -1.248 0.771 0.00 0.00 +0.188 C ATOM 6 O LIG 1 0.493 -0.552 1.463 0.00 0.00 -0.345 OA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.978 2.499 -0.972 0.00 0.00 +0.066 C ATOM 8 C LIG 1 -3.751 1.642 -1.002 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -3.276 0.915 0.101 0.00 0.00 +0.040 A ATOM 10 C LIG 1 -3.685 0.729 1.447 0.00 0.00 +0.031 A ATOM 11 C LIG 1 -2.780 -0.122 2.042 0.00 0.00 +0.091 A ATOM 12 N LIG 1 -1.832 -0.470 1.102 0.00 0.00 -0.303 N ATOM 13 C LIG 1 -2.119 0.164 -0.085 0.00 0.00 +0.146 A ATOM 14 N LIG 1 -1.413 0.071 -1.226 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -1.966 0.788 -2.219 0.00 0.00 +0.223 A ATOM 16 N LIG 1 -3.067 1.559 -2.174 0.00 0.00 -0.240 NA ENDBRANCH 1 12 BRANCH 2 17 ATOM 17 O LIG 1 -1.178 -3.671 0.687 0.00 0.00 -0.384 OA ATOM 18 H LIG 1 -0.646 -4.114 1.382 0.00 0.00 +0.210 HD ENDBRANCH 2 17 BRANCH 3 19 ATOM 19 O LIG 1 1.214 -3.458 1.755 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 2.173 -3.583 1.891 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 5 21 ATOM 21 C LIG 1 1.973 -0.435 -0.482 0.00 0.00 +0.176 C BRANCH 21 22 ATOM 22 C LIG 1 2.423 0.975 -0.128 0.00 0.00 -0.015 A ATOM 23 C LIG 1 3.694 1.215 0.424 0.00 0.00 +0.027 A ATOM 24 C LIG 1 4.096 2.511 0.764 0.00 0.00 +0.060 A ATOM 25 CL LIG 1 5.678 2.711 1.430 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 3.226 3.586 0.560 0.00 0.00 +0.059 A ATOM 27 CL LIG 1 3.653 5.213 0.955 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 1.959 3.358 0.020 0.00 0.00 +0.022 A ATOM 29 C LIG 1 1.560 2.062 -0.319 0.00 0.00 +0.008 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 O LIG 1 3.049 -1.077 -1.171 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 3.372 -0.448 -1.841 0.00 0.00 +0.210 HD ENDBRANCH 21 30 ENDBRANCH 5 21 TORSDOF 6