REMARK Name = BDB056428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.467 -0.438 0.330 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -2.154 -0.181 0.037 0.00 0.00 -0.335 N ATOM 3 H LIG 1 -1.613 0.611 0.349 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -1.684 -1.190 -0.760 0.00 0.00 +0.108 A ATOM 5 C LIG 1 -2.776 -2.032 -0.908 0.00 0.00 +0.180 A ATOM 6 N LIG 1 -2.738 -3.170 -1.631 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 -1.535 -3.413 -2.203 0.00 0.00 +0.135 A ATOM 8 C LIG 1 -0.394 -2.614 -2.098 0.00 0.00 +0.082 A ATOM 9 CL LIG 1 1.022 -3.131 -2.945 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 -0.434 -1.427 -1.338 0.00 0.00 +0.077 A ATOM 11 N LIG 1 -3.866 -1.559 -0.235 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -6.621 -0.836 1.171 0.00 0.00 +0.068 C ATOM 13 C LIG 1 -5.720 0.278 1.558 0.00 0.00 +0.071 A ATOM 14 C LIG 1 -4.363 0.468 1.208 0.00 0.00 +0.058 A ATOM 15 C LIG 1 -3.989 1.643 1.815 0.00 0.00 +0.119 A ATOM 16 N LIG 1 -5.100 2.082 2.475 0.00 0.00 -0.274 N ATOM 17 C LIG 1 -5.223 3.280 3.270 0.00 0.00 +0.172 C ATOM 18 N LIG 1 -6.166 1.275 2.337 0.00 0.00 -0.176 NA ENDBRANCH 1 14 BRANCH 10 19 ATOM 19 N LIG 1 0.592 -0.510 -1.117 0.00 0.00 -0.327 N ATOM 20 C LIG 1 1.769 -1.039 -0.417 0.00 0.00 +0.110 C ATOM 21 C LIG 1 2.529 0.143 0.211 0.00 0.00 +0.022 C ATOM 22 C LIG 1 2.619 1.357 -0.741 0.00 0.00 +0.008 C ATOM 23 C LIG 1 2.268 0.988 -2.180 0.00 0.00 +0.019 C ATOM 24 C LIG 1 0.880 0.346 -2.283 0.00 0.00 +0.105 C BRANCH 21 25 ATOM 25 C LIG 1 3.898 -0.287 0.759 0.00 0.00 +0.110 C BRANCH 25 26 ATOM 26 N LIG 1 4.835 -0.620 -0.328 0.00 0.00 -0.194 NA ATOM 27 H LIG 1 4.625 -1.450 -0.887 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 S LIG 1 6.482 -0.585 0.027 0.00 0.00 +0.027 S ATOM 29 O LIG 1 6.643 -0.872 1.433 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 7.114 -1.388 -0.995 0.00 0.00 -0.158 OA ATOM 31 C LIG 1 6.876 1.124 -0.280 0.00 0.00 +0.214 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 10 19 TORSDOF 5