REMARK Name = BDB059375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.530 0.519 2.062 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 0.593 0.651 0.843 0.00 0.00 +0.259 C ATOM 3 N LIG 1 -0.532 0.876 0.067 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -0.535 0.555 -0.904 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.889 0.540 0.120 0.00 0.00 +0.043 A ATOM 6 C LIG 1 2.943 -0.152 0.737 0.00 0.00 +0.041 A ATOM 7 C LIG 1 4.188 -0.280 0.094 0.00 0.00 +0.069 A ATOM 8 C LIG 1 4.370 0.297 -1.167 0.00 0.00 +0.066 A ATOM 9 C LIG 1 3.319 0.992 -1.759 0.00 0.00 +0.126 A ATOM 10 F LIG 1 3.504 1.554 -2.961 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.084 1.123 -1.134 0.00 0.00 +0.051 A BRANCH 7 12 ATOM 12 N LIG 1 5.238 -0.995 0.735 0.00 0.00 -0.240 N ATOM 13 N LIG 1 5.050 -1.560 1.955 0.00 0.00 -0.175 NA ATOM 14 C LIG 1 6.214 -2.138 2.248 0.00 0.00 +0.135 A ATOM 15 C LIG 1 7.168 -1.962 1.238 0.00 0.00 +0.041 A ATOM 16 C LIG 1 6.519 -1.225 0.276 0.00 0.00 +0.114 A ENDBRANCH 7 12 ENDBRANCH 2 5 BRANCH 3 17 ATOM 17 N LIG 1 -1.875 0.646 0.789 0.00 0.00 -0.108 NA ATOM 18 H LIG 1 -1.719 0.502 1.800 0.00 0.00 +0.172 HD BRANCH 17 19 ATOM 19 S LIG 1 -2.759 -0.688 0.178 0.00 0.00 +0.076 S ATOM 20 O LIG 1 -2.156 -1.079 -1.081 0.00 0.00 -0.152 OA ATOM 21 O LIG 1 -2.897 -1.621 1.274 0.00 0.00 -0.152 OA BRANCH 19 22 ATOM 22 C LIG 1 -4.325 0.033 -0.148 0.00 0.00 +0.145 A ATOM 23 C LIG 1 -4.426 1.003 -1.137 0.00 0.00 +0.150 A ATOM 24 F LIG 1 -3.352 1.411 -1.826 0.00 0.00 -0.203 F ATOM 25 C LIG 1 -5.660 1.583 -1.427 0.00 0.00 +0.044 A ATOM 26 C LIG 1 -6.798 1.184 -0.722 0.00 0.00 +0.048 A ATOM 27 C LIG 1 -6.684 0.207 0.265 0.00 0.00 +0.119 A ATOM 28 C LIG 1 -5.457 -0.377 0.561 0.00 0.00 +0.077 A BRANCH 27 29 ATOM 29 O LIG 1 -7.768 -0.212 0.975 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -8.557 0.266 0.670 0.00 0.00 +0.292 HD ENDBRANCH 27 29 ENDBRANCH 19 22 ENDBRANCH 17 19 ENDBRANCH 3 17 TORSDOF 6