REMARK Name = BDB033485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.030 1.976 -1.368 0.00 0.00 -0.213 N ATOM 2 H LIG 1 -1.416 2.853 -1.719 0.00 0.00 +0.174 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.825 0.831 -1.670 0.00 0.00 +0.072 A ATOM 4 C LIG 1 -1.893 -0.266 -0.801 0.00 0.00 +0.073 A ATOM 5 C LIG 1 -2.652 -1.407 -1.087 0.00 0.00 +0.055 A ATOM 6 C LIG 1 -2.499 -2.291 0.017 0.00 0.00 +0.069 A ATOM 7 C LIG 1 -1.667 -1.690 0.932 0.00 0.00 +0.104 A ATOM 8 CL LIG 1 -3.212 -3.825 0.175 0.00 0.00 -0.081 Cl ATOM 9 C LIG 1 -3.351 -1.446 -2.308 0.00 0.00 +0.134 A ATOM 10 F LIG 1 -4.093 -2.511 -2.643 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -3.278 -0.373 -3.199 0.00 0.00 +0.041 A ATOM 12 N LIG 1 -1.308 -0.468 0.430 0.00 0.00 -0.358 N ATOM 13 H LIG 1 -0.657 0.185 0.859 0.00 0.00 +0.165 HD ATOM 14 C LIG 1 -2.519 0.752 -2.884 0.00 0.00 +0.029 A ENDBRANCH 1 3 BRANCH 1 15 ATOM 15 S LIG 1 0.598 1.918 -1.861 0.00 0.00 +0.091 S ATOM 16 O LIG 1 1.119 3.261 -1.714 0.00 0.00 -0.148 OA ATOM 17 O LIG 1 0.698 1.210 -3.121 0.00 0.00 -0.148 OA BRANCH 15 22 ATOM 18 C LIG 1 2.151 0.051 1.117 0.00 0.00 +0.109 A ATOM 19 N LIG 1 3.102 -0.248 0.170 0.00 0.00 -0.347 N ATOM 20 H LIG 1 3.938 -0.796 0.326 0.00 0.00 +0.167 HD ATOM 21 C LIG 1 2.725 0.333 -1.008 0.00 0.00 +0.133 A ATOM 22 C LIG 1 1.536 0.974 -0.732 0.00 0.00 +0.215 A ATOM 23 N LIG 1 1.183 0.783 0.600 0.00 0.00 -0.213 NA BRANCH 18 25 ATOM 24 C LIG 1 2.945 0.610 3.406 0.00 0.00 +0.012 C ATOM 25 C LIG 1 2.255 -0.420 2.527 0.00 0.00 +0.071 C ENDBRANCH 18 25 ENDBRANCH 15 22 ENDBRANCH 1 15 TORSDOF 4