REMARK Name = BDB025401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.156 0.723 -1.413 0.00 0.00 +0.255 C ATOM 2 N LIG 1 0.837 -0.241 -0.647 0.00 0.00 -0.201 N ATOM 3 C LIG 1 2.193 -0.311 -0.386 0.00 0.00 +0.069 A ATOM 4 C LIG 1 3.232 0.636 -0.869 0.00 0.00 +0.165 C ATOM 5 N LIG 1 4.507 0.354 -0.123 0.00 0.00 -0.175 NA ATOM 6 C LIG 1 4.814 -1.122 -0.034 0.00 0.00 +0.114 C ATOM 7 C LIG 1 3.752 -1.842 0.822 0.00 0.00 +0.057 C ATOM 8 C LIG 1 2.399 -1.443 0.371 0.00 0.00 +0.018 A ATOM 9 C LIG 1 1.126 -1.993 0.544 0.00 0.00 +0.142 A ATOM 10 N LIG 1 0.188 -1.283 -0.069 0.00 0.00 -0.149 NA ATOM 11 O LIG 1 0.813 1.612 -1.955 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 18 ATOM 12 C LIG 1 -3.999 0.331 1.238 0.00 0.00 -0.027 A ATOM 13 C LIG 1 -3.230 0.022 0.090 0.00 0.00 +0.034 A ATOM 14 N LIG 1 -3.655 -0.978 -0.811 0.00 0.00 -0.343 N ATOM 15 H LIG 1 -4.235 -1.672 -0.352 0.00 0.00 +0.146 HD ATOM 16 C LIG 1 -2.582 -1.608 -1.568 0.00 0.00 +0.102 C ATOM 17 C LIG 1 -1.816 -0.574 -2.372 0.00 0.00 +0.036 C ATOM 18 C LIG 1 -1.356 0.618 -1.524 0.00 0.00 +0.113 C ATOM 19 C LIG 1 -2.120 0.833 -0.229 0.00 0.00 -0.014 A ATOM 20 C LIG 1 -1.764 1.903 0.613 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -2.496 2.172 1.763 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -3.608 1.396 2.069 0.00 0.00 +0.005 A BRANCH 12 24 ATOM 23 C LIG 1 -6.466 0.039 0.811 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -5.257 -0.424 1.612 0.00 0.00 +0.033 C ENDBRANCH 12 24 ENDBRANCH 1 18 BRANCH 5 25 ATOM 25 S LIG 1 5.839 1.280 -0.644 0.00 0.00 +0.029 S ATOM 26 O LIG 1 6.973 0.916 0.178 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 5.904 1.186 -2.086 0.00 0.00 -0.158 OA ATOM 28 C LIG 1 5.359 2.936 -0.193 0.00 0.00 +0.215 C ENDBRANCH 5 25 BRANCH 9 29 ATOM 29 N LIG 1 0.866 -3.104 1.241 0.00 0.00 -0.341 N ATOM 30 H LIG 1 1.500 -3.391 1.978 0.00 0.00 +0.144 HD ATOM 31 H LIG 1 -0.108 -3.242 1.493 0.00 0.00 +0.144 HD ENDBRANCH 9 29 TORSDOF 4