REMARK Name = BDB002543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.452 -2.290 1.859 0.00 0.00 -0.178 NA ATOM 2 H LIG 1 0.652 -2.916 1.072 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 S LIG 1 1.862 -1.670 2.536 0.00 0.00 +0.059 S ATOM 4 O LIG 1 2.859 -2.714 2.474 0.00 0.00 -0.153 OA ATOM 5 O LIG 1 1.497 -1.032 3.782 0.00 0.00 -0.153 OA BRANCH 3 6 ATOM 6 C LIG 1 2.345 -0.391 1.398 0.00 0.00 +0.109 A ATOM 7 C LIG 1 2.973 -0.751 0.199 0.00 0.00 +0.077 A ATOM 8 C LIG 1 3.265 0.270 -0.677 0.00 0.00 +0.159 A ATOM 9 O LIG 1 3.841 0.116 -1.929 0.00 0.00 -0.407 OA ATOM 10 C LIG 1 3.877 1.432 -2.413 0.00 0.00 +0.421 A ATOM 11 N LIG 1 3.370 2.314 -1.480 0.00 0.00 -0.277 N ATOM 12 C LIG 1 3.225 3.732 -1.642 0.00 0.00 +0.156 C ATOM 13 O LIG 1 4.307 1.722 -3.522 0.00 0.00 -0.223 OA ATOM 14 C LIG 1 2.975 1.589 -0.384 0.00 0.00 +0.090 A ATOM 15 C LIG 1 2.392 1.974 0.805 0.00 0.00 +0.031 A ATOM 16 C LIG 1 2.078 0.961 1.715 0.00 0.00 +0.031 A ENDBRANCH 3 6 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -0.685 -1.374 1.631 0.00 0.00 +0.163 C BRANCH 17 20 ATOM 18 N LIG 1 -1.332 0.352 0.044 0.00 0.00 -0.263 N ATOM 19 H LIG 1 -1.885 0.724 0.804 0.00 0.00 +0.157 HD ATOM 20 C LIG 1 -0.632 -0.823 0.196 0.00 0.00 +0.237 C ATOM 21 O LIG 1 0.023 -1.406 -0.664 0.00 0.00 -0.274 OA BRANCH 18 25 ATOM 22 C LIG 1 -2.558 4.244 -2.459 0.00 0.00 +0.066 C ATOM 23 C LIG 1 -1.853 2.954 -2.253 0.00 0.00 +0.047 A ATOM 24 N LIG 1 -2.022 2.290 -1.048 0.00 0.00 -0.230 NA ATOM 25 C LIG 1 -1.335 1.172 -1.054 0.00 0.00 +0.165 A ATOM 26 S LIG 1 -0.446 0.852 -2.468 0.00 0.00 -0.060 S ATOM 27 C LIG 1 -1.019 2.314 -3.150 0.00 0.00 +0.071 A ENDBRANCH 18 25 ENDBRANCH 17 20 BRANCH 17 28 ATOM 28 C LIG 1 -2.020 -2.051 1.978 0.00 0.00 +0.032 C BRANCH 28 29 ATOM 29 C LIG 1 -2.258 -3.493 1.480 0.00 0.00 -0.015 C ATOM 30 C LIG 1 -3.576 -4.017 2.065 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -2.301 -3.614 -0.042 0.00 0.00 +0.007 C ENDBRANCH 28 29 ENDBRANCH 17 28 ENDBRANCH 1 17 TORSDOF 7