REMARK Name = BDB060700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.884 0.311 -0.275 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -2.420 -0.914 -0.701 0.00 0.00 +0.176 A ATOM 3 C LIG 1 -1.584 -1.944 -1.175 0.00 0.00 +0.078 A ATOM 4 BR LIG 1 -2.404 -3.560 -1.796 0.00 0.00 -0.045 Br ATOM 5 C LIG 1 -0.187 -1.769 -1.181 0.00 0.00 +0.044 A ATOM 6 BR LIG 1 0.960 -3.161 -1.820 0.00 0.00 -0.048 Br ATOM 7 C LIG 1 0.351 -0.552 -0.724 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -0.500 0.477 -0.279 0.00 0.00 +0.060 A ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -2.272 2.550 0.470 0.00 0.00 +0.277 C ATOM 10 O LIG 1 -2.781 1.269 0.118 0.00 0.00 -0.491 OA ENDBRANCH 1 10 BRANCH 2 11 ATOM 11 O LIG 1 -3.786 -1.087 -0.736 0.00 0.00 -0.490 OA ATOM 12 C LIG 1 -4.296 -1.362 0.570 0.00 0.00 +0.277 C ENDBRANCH 2 11 BRANCH 7 13 ATOM 13 C LIG 1 1.812 -0.292 -0.680 0.00 0.00 +0.139 C ATOM 14 N LIG 1 2.287 0.885 -0.400 0.00 0.00 -0.188 NA BRANCH 14 15 ATOM 15 N LIG 1 3.657 0.958 -0.342 0.00 0.00 -0.219 N ATOM 16 H LIG 1 3.993 1.890 -0.572 0.00 0.00 +0.176 HD BRANCH 15 17 ATOM 17 C LIG 1 4.399 0.387 0.682 0.00 0.00 +0.147 C ATOM 18 S LIG 1 3.894 -0.600 1.923 0.00 0.00 -0.017 S BRANCH 17 19 ATOM 19 N LIG 1 5.723 0.723 0.599 0.00 0.00 -0.339 N ATOM 20 H LIG 1 6.338 0.239 1.246 0.00 0.00 +0.144 HD ATOM 21 H LIG 1 6.118 0.908 -0.314 0.00 0.00 +0.144 HD ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 7 13 TORSDOF 6