REMARK Name = BDB025467 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.700 -0.643 -0.623 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -0.539 -1.040 0.724 0.00 0.00 -0.185 N ATOM 3 C LIG 1 -1.415 -1.498 1.742 0.00 0.00 +0.257 C ATOM 4 O LIG 1 -0.941 -1.987 2.772 0.00 0.00 -0.270 OA ATOM 5 N LIG 1 0.792 -0.943 1.085 0.00 0.00 -0.166 NA ATOM 6 C LIG 1 1.413 -0.435 0.026 0.00 0.00 +0.084 A ATOM 7 C LIG 1 2.887 -0.161 -0.013 0.00 0.00 +0.166 C ATOM 8 N LIG 1 3.204 0.696 -1.208 0.00 0.00 -0.175 NA ATOM 9 C LIG 1 2.554 0.177 -2.462 0.00 0.00 +0.114 C ATOM 10 C LIG 1 1.021 0.300 -2.358 0.00 0.00 +0.057 C ATOM 11 C LIG 1 0.544 -0.239 -1.057 0.00 0.00 +0.018 A ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -2.908 -1.368 1.581 0.00 0.00 +0.113 C ATOM 13 C LIG 1 -3.422 0.029 1.287 0.00 0.00 -0.012 A ATOM 14 C LIG 1 -4.432 0.213 0.325 0.00 0.00 +0.031 A ATOM 15 C LIG 1 -4.861 1.511 0.016 0.00 0.00 +0.026 A ATOM 16 C LIG 1 -4.364 2.608 0.719 0.00 0.00 +0.040 A ATOM 17 C LIG 1 -3.418 2.410 1.713 0.00 0.00 +0.124 A ATOM 18 F LIG 1 -2.947 3.462 2.395 0.00 0.00 -0.205 F ATOM 19 N LIG 1 -4.875 -0.871 -0.459 0.00 0.00 -0.344 N ATOM 20 H LIG 1 -5.788 -0.670 -0.869 0.00 0.00 +0.146 HD ATOM 21 C LIG 1 -4.880 -2.151 0.249 0.00 0.00 +0.102 C ATOM 22 C LIG 1 -2.943 1.137 2.005 0.00 0.00 +0.044 A ATOM 23 C LIG 1 -3.476 -2.495 0.712 0.00 0.00 +0.036 C ENDBRANCH 3 12 BRANCH 1 24 ATOM 24 N LIG 1 -1.818 -0.686 -1.383 0.00 0.00 -0.343 N ATOM 25 H LIG 1 -1.828 -0.213 -2.284 0.00 0.00 +0.144 HD ATOM 26 H LIG 1 -2.772 -0.754 -1.027 0.00 0.00 +0.144 HD ENDBRANCH 1 24 BRANCH 8 27 ATOM 27 S LIG 1 4.866 1.004 -1.388 0.00 0.00 +0.035 S ATOM 28 O LIG 1 5.017 1.925 -2.493 0.00 0.00 -0.158 OA ATOM 29 O LIG 1 5.541 -0.277 -1.392 0.00 0.00 -0.158 OA BRANCH 27 30 ATOM 30 C LIG 1 5.385 1.929 0.087 0.00 0.00 +0.148 C ATOM 31 C LIG 1 6.002 1.114 1.192 0.00 0.00 +0.029 C ATOM 32 C LIG 1 6.876 1.951 0.296 0.00 0.00 +0.029 C ENDBRANCH 27 30 ENDBRANCH 8 27 TORSDOF 4