REMARK Name = BDB033401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.562 0.725 -0.951 0.00 0.00 +0.044 C ATOM 2 C LIG 1 -2.407 0.022 -0.288 0.00 0.00 -0.040 A ATOM 3 C LIG 1 -1.437 0.695 0.504 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.398 -0.048 1.075 0.00 0.00 +0.071 A ATOM 5 N LIG 1 0.384 0.823 1.802 0.00 0.00 -0.358 N ATOM 6 H LIG 1 1.193 0.543 2.342 0.00 0.00 +0.165 HD ATOM 7 C LIG 1 -0.094 2.098 1.688 0.00 0.00 +0.102 A ATOM 8 C LIG 1 -0.265 -1.429 0.892 0.00 0.00 +0.072 A ATOM 9 C LIG 1 -1.214 -2.081 0.108 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -1.222 2.054 0.897 0.00 0.00 +0.077 A ATOM 11 C LIG 1 -2.265 -1.371 -0.466 0.00 0.00 +0.006 A ENDROOT BRANCH 8 12 ATOM 12 N LIG 1 0.869 -2.121 1.422 0.00 0.00 -0.214 N ATOM 13 H LIG 1 0.613 -3.035 1.805 0.00 0.00 +0.174 HD BRANCH 12 14 ATOM 14 S LIG 1 2.139 -2.411 0.318 0.00 0.00 +0.080 S ATOM 15 O LIG 1 1.612 -3.132 -0.819 0.00 0.00 -0.149 OA ATOM 16 O LIG 1 3.225 -2.955 1.104 0.00 0.00 -0.149 OA BRANCH 14 17 ATOM 17 C LIG 1 2.747 -0.866 -0.261 0.00 0.00 +0.166 A ATOM 18 S LIG 1 2.050 -0.184 -1.670 0.00 0.00 -0.040 S ATOM 19 C LIG 1 3.057 1.180 -1.481 0.00 0.00 +0.145 A ATOM 20 BR LIG 1 2.975 2.670 -2.685 0.00 0.00 -0.021 Br ATOM 21 N LIG 1 3.887 1.165 -0.463 0.00 0.00 -0.239 NA ATOM 22 C LIG 1 3.724 -0.022 0.224 0.00 0.00 +0.148 A ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 8 12 BRANCH 10 23 ATOM 23 C LIG 1 -2.009 3.199 0.555 0.00 0.00 +0.101 C ATOM 24 N LIG 1 -2.648 4.127 0.277 0.00 0.00 -0.191 NA ENDBRANCH 10 23 TORSDOF 4