REMARK Name = BDB002622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.009 1.562 0.536 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -3.535 1.770 -0.723 0.00 0.00 +0.258 A ATOM 3 O LIG 1 -4.710 1.597 -1.039 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 -2.600 2.240 -1.754 0.00 0.00 +0.137 A ATOM 5 C LIG 1 -1.322 2.411 -1.418 0.00 0.00 +0.220 A ATOM 6 N LIG 1 -0.833 2.171 -0.174 0.00 0.00 -0.189 NA ATOM 7 C LIG 1 -1.654 1.750 0.733 0.00 0.00 +0.176 A ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 -4.041 -0.442 1.570 0.00 0.00 +0.027 C ATOM 9 C LIG 1 -3.939 1.077 1.561 0.00 0.00 +0.124 C ENDBRANCH 1 9 BRANCH 5 10 ATOM 10 O LIG 1 -0.398 2.845 -2.344 0.00 0.00 -0.492 OA ATOM 11 H LIG 1 -0.847 2.988 -3.191 0.00 0.00 +0.294 HD ENDBRANCH 5 10 BRANCH 7 12 ATOM 12 S LIG 1 -0.983 1.430 2.326 0.00 0.00 -0.078 S BRANCH 12 13 ATOM 13 C LIG 1 0.640 0.773 1.824 0.00 0.00 +0.173 C BRANCH 13 14 ATOM 14 C LIG 1 0.526 -0.449 0.908 0.00 0.00 +0.226 C ATOM 15 N LIG 1 1.701 -0.876 0.269 0.00 0.00 -0.301 N ATOM 16 C LIG 1 1.538 -1.890 -0.774 0.00 0.00 +0.108 C ATOM 17 C LIG 1 2.807 -2.700 -1.016 0.00 0.00 +0.019 C ATOM 18 C LIG 1 4.003 -1.790 -1.259 0.00 0.00 +0.003 C ATOM 19 C LIG 1 4.166 -0.825 -0.092 0.00 0.00 +0.019 C ATOM 20 C LIG 1 2.890 -0.028 0.161 0.00 0.00 +0.108 C ATOM 21 O LIG 1 -0.536 -1.063 0.769 0.00 0.00 -0.275 OA ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 7 12 TORSDOF 5