REMARK Name = BDB003523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.934 -1.232 0.306 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.272 -1.657 1.441 0.00 0.00 +0.121 C ATOM 3 S LIG 1 -1.893 -2.503 2.739 0.00 0.00 -0.027 S ATOM 4 S LIG 1 0.421 -1.185 1.359 0.00 0.00 -0.061 S ATOM 5 C LIG 1 0.226 -0.409 -0.158 0.00 0.00 +0.077 C ATOM 6 C LIG 1 1.151 0.243 -0.874 0.00 0.00 +0.029 C ATOM 7 C LIG 1 -1.179 -0.535 -0.623 0.00 0.00 +0.258 C ATOM 8 O LIG 1 -1.584 -0.078 -1.683 0.00 0.00 -0.269 OA ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 2.549 0.429 -0.466 0.00 0.00 -0.005 A ATOM 10 C LIG 1 2.974 1.528 0.299 0.00 0.00 +0.048 A ATOM 11 CL LIG 1 1.874 2.764 0.806 0.00 0.00 -0.083 Cl ATOM 12 C LIG 1 4.316 1.655 0.669 0.00 0.00 +0.020 A ATOM 13 C LIG 1 5.243 0.687 0.281 0.00 0.00 +0.001 A ATOM 14 C LIG 1 4.831 -0.407 -0.478 0.00 0.00 +0.001 A ATOM 15 C LIG 1 3.491 -0.536 -0.851 0.00 0.00 +0.009 A ENDBRANCH 6 9 BRANCH 1 16 ATOM 16 C LIG 1 -3.366 -1.428 0.053 0.00 0.00 +0.126 C BRANCH 16 17 ATOM 17 C LIG 1 -4.240 -0.369 0.714 0.00 0.00 +0.140 C BRANCH 17 19 ATOM 18 O LIG 1 -4.988 1.200 -0.976 0.00 0.00 -0.251 OA ATOM 19 C LIG 1 -4.225 0.907 -0.072 0.00 0.00 +0.306 C BRANCH 19 20 ATOM 20 O LIG 1 -3.236 1.738 0.306 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 -3.297 2.486 -0.326 0.00 0.00 +0.295 HD ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 5