REMARK Name = BDB044140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.653 2.566 0.498 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.563 1.946 -0.239 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.075 0.825 0.394 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.462 0.437 1.117 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.977 2.334 -1.329 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.953 -0.123 -0.303 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -1.937 -1.465 0.470 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.683 -2.653 -0.166 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.106 -3.063 -1.526 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.929 -4.177 -2.181 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -3.626 -5.098 -1.179 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.841 -5.212 0.119 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.663 -3.856 0.804 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.367 0.477 -0.583 0.00 0.00 +0.156 C BRANCH 14 15 ATOM 15 O LIG 1 -4.018 -0.279 -1.600 0.00 0.00 -0.388 OA ATOM 16 H LIG 1 -3.507 -0.180 -2.425 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.234 0.545 0.668 0.00 0.00 +0.199 C BRANCH 17 18 ATOM 18 S LIG 1 -5.842 1.297 0.449 0.00 0.00 -0.026 S ATOM 19 O LIG 1 -6.241 1.800 1.754 0.00 0.00 -0.174 OA ATOM 20 O LIG 1 -6.697 0.341 -0.230 0.00 0.00 -0.174 OA BRANCH 18 21 ATOM 21 C LIG 1 -5.641 2.724 -0.639 0.00 0.00 +0.124 C ATOM 22 C LIG 1 -4.732 3.776 -0.016 0.00 0.00 +0.031 C ATOM 23 C LIG 1 -7.007 3.329 -0.960 0.00 0.00 +0.031 C ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.815 1.746 0.132 0.00 0.00 -0.302 N ATOM 25 H LIG 1 2.248 1.941 -0.767 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.068 0.529 0.725 0.00 0.00 +0.234 C ATOM 27 O LIG 1 1.348 0.081 1.621 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.269 -0.251 0.157 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 N LIG 1 3.688 -1.201 1.178 0.00 0.00 -0.269 N ATOM 30 H LIG 1 3.033 -1.482 1.900 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 4.923 -1.765 1.189 0.00 0.00 +0.401 C ATOM 32 O LIG 1 5.793 -1.530 0.367 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 5.010 -2.612 2.237 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 6.229 -3.359 2.485 0.00 0.00 +0.107 C ATOM 35 C LIG 1 6.547 -4.311 1.327 0.00 0.00 +0.055 C ATOM 36 C LIG 1 5.927 -4.195 3.738 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.402 -2.421 2.793 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 2.889 -0.973 -1.148 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 2.804 -0.049 -2.339 0.00 0.00 -0.045 A ATOM 40 C LIG 1 1.563 0.294 -2.890 0.00 0.00 +0.004 A ATOM 41 C LIG 1 1.486 1.196 -3.952 0.00 0.00 +0.000 A ATOM 42 C LIG 1 2.649 1.749 -4.483 0.00 0.00 +0.000 A ATOM 43 C LIG 1 3.890 1.400 -3.955 0.00 0.00 +0.000 A ATOM 44 C LIG 1 3.969 0.505 -2.888 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.917 4.027 0.102 0.00 0.00 +0.034 C BRANCH 45 47 ATOM 46 C LIG 1 0.569 6.477 0.542 0.00 0.00 +0.007 C ATOM 47 C LIG 1 0.165 5.061 0.964 0.00 0.00 -0.015 C ATOM 48 C LIG 1 -1.352 4.915 0.886 0.00 0.00 +0.007 C ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 18