REMARK Name = BDB061937 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.753 2.311 0.807 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -1.976 1.192 -0.172 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -1.397 -0.071 0.044 0.00 0.00 +0.081 A ATOM 4 C LIG 1 -1.624 -1.086 -0.894 0.00 0.00 +0.066 A ATOM 5 C LIG 1 -0.998 -2.396 -0.648 0.00 0.00 +0.259 A ATOM 6 N LIG 1 -0.269 -2.497 0.506 0.00 0.00 -0.310 N ATOM 7 H LIG 1 0.228 -3.368 0.639 0.00 0.00 +0.170 HD ATOM 8 C LIG 1 -0.067 -1.446 1.362 0.00 0.00 +0.121 A ATOM 9 O LIG 1 -1.119 -3.332 -1.429 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -2.408 -0.876 -2.031 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -2.977 0.376 -2.232 0.00 0.00 +0.019 A ATOM 12 BR LIG 1 -4.041 0.688 -3.763 0.00 0.00 -0.050 Br ATOM 13 N LIG 1 -0.600 -0.280 1.185 0.00 0.00 -0.233 NA ATOM 14 C LIG 1 -2.767 1.406 -1.314 0.00 0.00 +0.020 A ENDROOT BRANCH 8 15 ATOM 15 C LIG 1 0.812 -1.716 2.565 0.00 0.00 +0.151 C BRANCH 15 16 ATOM 16 S LIG 1 2.500 -2.137 2.048 0.00 0.00 -0.078 S BRANCH 16 17 ATOM 17 C LIG 1 2.846 -0.647 1.155 0.00 0.00 +0.189 A ATOM 18 N LIG 1 3.030 0.477 1.866 0.00 0.00 -0.230 NA ATOM 19 C LIG 1 3.230 1.599 1.151 0.00 0.00 +0.115 A ATOM 20 C LIG 1 3.252 1.631 -0.224 0.00 0.00 +0.039 A ATOM 21 C LIG 1 3.055 0.422 -0.848 0.00 0.00 +0.115 A ATOM 22 N LIG 1 2.851 -0.731 -0.185 0.00 0.00 -0.230 NA ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 8 15 TORSDOF 3