REMARK Name = BDB032578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.060 -1.475 -0.223 0.00 0.00 +0.181 A ATOM 2 N LIG 1 -0.308 -0.524 0.677 0.00 0.00 -0.061 NA ATOM 3 O LIG 1 -1.397 0.179 0.198 0.00 0.00 -0.353 OA ATOM 4 C LIG 1 -1.805 -0.359 -0.986 0.00 0.00 +0.173 A ATOM 5 C LIG 1 -0.972 -1.408 -1.297 0.00 0.00 +0.098 A ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -2.938 0.282 -1.648 0.00 0.00 +0.062 A ATOM 7 C LIG 1 -4.042 0.806 -0.937 0.00 0.00 +0.141 A ATOM 8 C LIG 1 -5.089 1.413 -1.646 0.00 0.00 +0.047 A ATOM 9 C LIG 1 -5.051 1.500 -3.039 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.972 0.981 -3.743 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -2.924 0.374 -3.052 0.00 0.00 +0.015 A BRANCH 7 12 ATOM 12 O LIG 1 -4.023 0.648 0.423 0.00 0.00 -0.405 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.038 1.257 1.198 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -4.779 1.045 2.506 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -5.079 2.591 0.988 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -6.246 0.721 0.917 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 4 6 BRANCH 1 17 ATOM 17 N LIG 1 0.966 -2.401 -0.140 0.00 0.00 -0.197 N ATOM 18 H LIG 1 1.211 -2.962 -0.948 0.00 0.00 +0.175 HD BRANCH 17 19 ATOM 19 S LIG 1 2.175 -2.362 1.021 0.00 0.00 +0.081 S ATOM 20 O LIG 1 3.174 -3.316 0.573 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 1.534 -2.534 2.308 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 3.284 -0.298 -0.404 0.00 0.00 +0.150 A ATOM 23 C LIG 1 2.898 -0.754 0.865 0.00 0.00 +0.191 A ATOM 24 C LIG 1 3.103 0.067 1.977 0.00 0.00 +0.150 A ATOM 25 C LIG 1 3.668 1.338 1.815 0.00 0.00 +0.048 A ATOM 26 C LIG 1 4.000 1.807 0.545 0.00 0.00 +0.007 A ATOM 27 C LIG 1 3.804 0.991 -0.565 0.00 0.00 +0.048 A BRANCH 22 29 ATOM 28 C LIG 1 4.371 -1.528 -2.026 0.00 0.00 +0.277 C ATOM 29 O LIG 1 3.109 -1.080 -1.520 0.00 0.00 -0.493 OA ENDBRANCH 22 29 BRANCH 24 30 ATOM 30 O LIG 1 2.882 -0.374 3.252 0.00 0.00 -0.493 OA ATOM 31 C LIG 1 1.729 0.247 3.824 0.00 0.00 +0.277 C ENDBRANCH 24 30 ENDBRANCH 19 23 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 8