REMARK Name = BDB028981 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.140 1.328 -0.533 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.732 1.320 0.701 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -1.732 0.372 0.690 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.517 0.195 1.894 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -2.111 1.034 2.940 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -1.069 1.940 2.797 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -2.825 0.934 4.195 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -3.445 -0.603 1.982 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -1.748 -0.229 -0.599 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -0.353 2.120 1.726 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -0.749 0.392 -1.333 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -2.572 -1.295 -1.140 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -3.224 -1.131 -2.370 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -4.013 -2.162 -2.904 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -4.120 -3.381 -2.215 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -3.476 -3.539 -0.983 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -3.588 -5.014 -0.089 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -2.711 -2.501 -0.446 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -4.716 -1.987 -4.201 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.106 -2.963 -4.835 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -4.959 -0.718 -4.647 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -4.939 0.082 -4.031 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.553 -0.645 -5.465 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -4.847 -4.435 -2.715 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -5.114 -4.224 -3.638 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.938 2.213 -0.935 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 2.539 1.670 0.814 0.00 0.00 -0.283 N ATOM 28 H LIG 1 1.762 1.958 1.414 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 2.299 1.668 -0.551 0.00 0.00 +0.237 C ATOM 30 O LIG 1 3.088 1.307 -1.421 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 5.968 0.390 1.571 0.00 0.00 +0.065 A ATOM 32 N LIG 1 5.995 0.433 2.922 0.00 0.00 -0.254 NA ATOM 33 C LIG 1 4.893 0.900 3.549 0.00 0.00 +0.133 A ATOM 34 C LIG 1 3.746 1.318 2.891 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 2.416 1.901 3.821 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 3.714 1.251 1.492 0.00 0.00 +0.055 A ATOM 37 C LIG 1 4.849 0.774 0.831 0.00 0.00 +0.052 A BRANCH 31 39 ATOM 38 C LIG 1 7.619 0.074 -0.292 0.00 0.00 +0.010 C ATOM 39 C LIG 1 7.201 -0.128 0.966 0.00 0.00 +0.020 C ENDBRANCH 31 39 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7