REMARK Name = BDB053604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.654 0.244 0.942 0.00 0.00 +0.099 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.850 0.670 1.174 0.00 0.00 +0.043 C ATOM 3 C LIG 1 1.421 1.720 0.210 0.00 0.00 +0.114 C ATOM 4 N LIG 1 2.883 1.791 0.334 0.00 0.00 -0.301 N ATOM 5 C LIG 1 3.652 1.804 -0.822 0.00 0.00 +0.219 C ATOM 6 O LIG 1 3.143 1.823 -1.947 0.00 0.00 -0.275 OA ATOM 7 C LIG 1 3.428 1.719 1.692 0.00 0.00 +0.108 C ATOM 8 C LIG 1 2.379 2.033 2.751 0.00 0.00 +0.019 C ATOM 9 C LIG 1 1.148 1.129 2.634 0.00 0.00 +0.010 C BRANCH 5 10 ATOM 10 C LIG 1 5.174 1.730 -0.675 0.00 0.00 +0.079 C ATOM 11 C LIG 1 5.886 2.056 -2.003 0.00 0.00 +0.045 C ATOM 12 C LIG 1 6.118 0.698 -2.655 0.00 0.00 +0.132 C ATOM 13 C LIG 1 6.532 -0.164 -1.451 0.00 0.00 +0.080 C ATOM 14 C LIG 1 5.599 0.292 -0.323 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 6.426 -1.602 -1.691 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 5.498 -1.760 -2.100 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 7.057 -1.849 -2.454 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 4.935 0.174 -3.261 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 4.191 0.791 -3.095 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 5 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -0.899 -0.797 -0.174 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -2.114 -1.532 -0.261 0.00 0.00 +0.169 A ATOM 22 C LIG 1 -2.351 -2.388 -1.351 0.00 0.00 +0.166 A ATOM 23 F LIG 1 -3.527 -3.012 -1.506 0.00 0.00 -0.202 F ATOM 24 C LIG 1 -1.384 -2.596 -2.325 0.00 0.00 +0.042 A ATOM 25 C LIG 1 -0.166 -1.942 -2.224 0.00 0.00 +0.003 A ATOM 26 C LIG 1 0.071 -1.058 -1.165 0.00 0.00 +0.010 A BRANCH 21 27 ATOM 27 O LIG 1 -3.051 -1.318 0.736 0.00 0.00 -0.453 OA BRANCH 27 28 ATOM 28 C LIG 1 -3.904 -2.344 1.081 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -3.475 -3.532 1.696 0.00 0.00 -0.008 A ATOM 30 C LIG 1 -2.031 -3.824 1.984 0.00 0.00 +0.047 C ATOM 31 C LIG 1 -4.443 -4.491 2.038 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -5.801 -4.256 1.809 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.214 -3.057 1.235 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -5.267 -2.099 0.878 0.00 0.00 +0.046 A ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 1 20 BRANCH 1 35 ATOM 35 O LIG 1 -0.976 -0.440 2.180 0.00 0.00 -0.384 OA ATOM 36 H LIG 1 -1.916 -0.692 2.141 0.00 0.00 +0.211 HD ENDBRANCH 1 35 BRANCH 1 37 ATOM 37 C LIG 1 -1.632 1.463 0.863 0.00 0.00 +0.040 C BRANCH 37 38 ATOM 38 C LIG 1 -1.751 2.263 -0.446 0.00 0.00 +0.005 C BRANCH 38 39 ATOM 39 C LIG 1 -2.734 1.742 -1.504 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 -4.186 1.631 -1.045 0.00 0.00 +0.159 C BRANCH 40 42 ATOM 41 C LIG 1 -5.987 2.837 -0.122 0.00 0.00 +0.193 C ATOM 42 O LIG 1 -4.626 2.889 -0.536 0.00 0.00 -0.383 OA ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 13