REMARK Name = BDB058756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.897 -1.287 4.572 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.864 -0.186 3.569 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.287 0.291 2.868 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.126 1.330 2.031 0.00 0.00 +0.050 A ATOM 5 C LIG 1 0.780 2.024 1.209 0.00 0.00 +0.027 A ATOM 6 C LIG 1 2.126 1.647 1.238 0.00 0.00 +0.015 A ATOM 7 C LIG 1 2.560 0.600 2.051 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.493 1.472 2.205 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.652 -0.073 2.881 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.948 0.571 3.149 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -3.378 0.485 3.566 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 4.003 0.234 2.024 0.00 0.00 +0.244 C ATOM 13 N LIG 1 4.290 -1.095 2.252 0.00 0.00 -0.307 N ATOM 14 H LIG 1 3.535 -1.764 2.190 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 4.850 1.083 1.767 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.631 -1.617 2.105 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 C LIG 1 5.875 -2.088 0.694 0.00 0.00 -0.027 A ATOM 18 C LIG 1 6.233 -1.159 -0.300 0.00 0.00 +0.050 A ATOM 19 C LIG 1 6.417 -1.562 -1.623 0.00 0.00 +0.122 A ATOM 20 C LIG 1 6.261 -2.909 -1.952 0.00 0.00 +0.045 A ATOM 21 C LIG 1 5.907 -3.843 -0.977 0.00 0.00 +0.004 A ATOM 22 C LIG 1 5.707 -3.433 0.341 0.00 0.00 +0.005 A BRANCH 19 23 ATOM 23 O LIG 1 6.746 -0.746 -2.669 0.00 0.00 -0.481 OA BRANCH 23 24 ATOM 24 C LIG 1 6.778 0.650 -2.404 0.00 0.00 +0.349 C BRANCH 24 25 ATOM 25 C LIG 1 7.037 1.455 -3.672 0.00 0.00 +0.343 C ATOM 26 O LIG 1 7.210 0.996 -4.791 0.00 0.00 -0.247 OA BRANCH 25 27 ATOM 27 O LIG 1 7.059 2.795 -3.441 0.00 0.00 -0.478 OA ATOM 28 H LIG 1 6.909 3.046 -2.509 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 29 ATOM 29 C LIG 1 -2.318 2.470 1.520 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 -3.177 1.876 0.427 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -2.632 1.063 -0.576 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -3.441 0.539 -1.589 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -4.814 0.818 -1.631 0.00 0.00 -0.017 A ATOM 34 C LIG 1 -5.353 1.648 -0.638 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -4.546 2.173 0.376 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -5.664 0.267 -2.697 0.00 0.00 -0.004 A ATOM 37 C LIG 1 -6.679 -0.682 -2.464 0.00 0.00 +0.067 A ATOM 38 C LIG 1 -7.521 -1.111 -3.502 0.00 0.00 +0.015 A ATOM 39 C LIG 1 -7.338 -0.627 -4.796 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -6.322 0.289 -5.053 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -5.498 0.735 -4.016 0.00 0.00 +0.009 A BRANCH 37 42 ATOM 42 C LIG 1 -6.927 -1.269 -1.133 0.00 0.00 +0.337 C ATOM 43 O LIG 1 -8.007 -1.343 -0.577 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 -5.814 -1.818 -0.618 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 -6.093 -2.187 0.244 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 37 42 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 12