REMARK Name = BDB061856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.178 -1.858 -2.790 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -0.705 -1.651 -1.679 0.00 0.00 +0.244 C ATOM 3 N LIG 1 0.648 -1.545 -1.434 0.00 0.00 -0.307 N ATOM 4 H LIG 1 0.958 -1.680 -0.479 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.599 -1.531 -0.493 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.235 -0.766 0.626 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -2.118 -0.675 1.722 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -2.051 0.010 2.969 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -3.220 -0.241 3.650 0.00 0.00 +0.113 A ATOM 10 N LIG 1 -3.978 -1.074 2.868 0.00 0.00 -0.218 N ATOM 11 C LIG 1 -3.347 -1.349 1.670 0.00 0.00 +0.072 A ATOM 12 C LIG 1 -3.724 -2.109 0.549 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -2.835 -2.181 -0.528 0.00 0.00 +0.015 A BRANCH 10 14 ATOM 14 S LIG 1 -5.577 -1.521 3.255 0.00 0.00 +0.084 S ATOM 15 O LIG 1 -5.808 -1.079 4.616 0.00 0.00 -0.148 OA ATOM 16 O LIG 1 -5.699 -2.911 2.861 0.00 0.00 -0.148 OA BRANCH 14 17 ATOM 17 C LIG 1 -6.575 -0.523 2.186 0.00 0.00 +0.114 A ATOM 18 C LIG 1 -6.490 0.868 2.269 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -7.276 1.637 1.421 0.00 0.00 +0.125 A ATOM 20 F LIG 1 -7.199 2.972 1.487 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -8.142 1.046 0.506 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -8.234 -0.345 0.438 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -7.452 -1.136 1.282 0.00 0.00 +0.029 A ENDBRANCH 14 17 ENDBRANCH 10 14 ENDBRANCH 2 5 BRANCH 3 24 ATOM 24 C LIG 1 1.600 -1.827 -2.484 0.00 0.00 +0.140 C BRANCH 24 25 ATOM 25 C LIG 1 2.914 -1.121 -2.232 0.00 0.00 -0.019 A ATOM 26 C LIG 1 3.836 -1.557 -1.254 0.00 0.00 +0.060 A ATOM 27 C LIG 1 5.030 -0.833 -1.067 0.00 0.00 +0.018 A ATOM 28 C LIG 1 5.321 0.311 -1.825 0.00 0.00 -0.026 A ATOM 29 C LIG 1 4.402 0.729 -2.792 0.00 0.00 +0.005 A ATOM 30 C LIG 1 3.212 0.027 -2.986 0.00 0.00 +0.006 A BRANCH 26 31 ATOM 31 C LIG 1 3.559 -2.770 -0.391 0.00 0.00 +0.418 C ATOM 32 F LIG 1 4.548 -3.050 0.501 0.00 0.00 -0.166 F ATOM 33 F LIG 1 2.423 -2.622 0.349 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.388 -3.905 -1.121 0.00 0.00 -0.166 F ENDBRANCH 26 31 BRANCH 28 35 ATOM 35 C LIG 1 6.599 1.078 -1.603 0.00 0.00 +0.201 C BRANCH 35 36 ATOM 36 S LIG 1 6.488 2.105 -0.147 0.00 0.00 -0.024 S ATOM 37 O LIG 1 6.247 1.269 1.013 0.00 0.00 -0.174 OA ATOM 38 O LIG 1 7.615 3.020 -0.173 0.00 0.00 -0.174 OA BRANCH 36 39 ATOM 39 C LIG 1 4.970 3.089 -0.368 0.00 0.00 +0.131 C ATOM 40 C LIG 1 5.122 4.304 -1.242 0.00 0.00 +0.028 C ATOM 41 C LIG 1 5.026 4.459 0.254 0.00 0.00 +0.028 C ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 9