REMARK Name = BDB030555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.821 -0.754 -0.740 0.00 0.00 +0.162 A ATOM 2 C LIG 1 2.001 -0.974 0.365 0.00 0.00 +0.203 A ATOM 3 F LIG 1 2.331 -1.867 1.316 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.835 -0.223 0.493 0.00 0.00 +0.159 A ATOM 5 N LIG 1 0.473 0.673 -0.446 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 1.329 0.831 -1.469 0.00 0.00 +0.225 A ATOM 7 N LIG 1 2.478 0.167 -1.662 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -0.028 -0.495 1.583 0.00 0.00 -0.326 N ATOM 9 H LIG 1 0.548 -0.680 2.405 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -1.065 0.496 1.848 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 -2.459 0.033 1.404 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -2.545 -0.406 -0.067 0.00 0.00 +0.133 C ATOM 13 C LIG 1 -3.755 -1.335 -0.330 0.00 0.00 +0.116 C ATOM 14 N LIG 1 -4.922 -1.131 0.544 0.00 0.00 -0.289 NA ATOM 15 C LIG 1 -4.539 -1.249 1.968 0.00 0.00 +0.085 C ATOM 16 C LIG 1 -3.039 -1.079 2.279 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 -2.587 0.760 -0.898 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 -1.662 1.089 -0.897 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 -5.739 0.086 0.254 0.00 0.00 +0.145 C BRANCH 19 20 ATOM 20 C LIG 1 -5.984 0.260 -1.268 0.00 0.00 +0.228 C ATOM 21 O LIG 1 -6.878 -0.293 -1.903 0.00 0.00 -0.274 OA ATOM 22 N LIG 1 -5.125 1.117 -1.901 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -4.171 1.181 -1.535 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -5.193 1.108 -2.910 0.00 0.00 +0.145 HD ENDBRANCH 19 20 BRANCH 19 25 ATOM 25 C LIG 1 -7.129 -0.019 0.925 0.00 0.00 +0.056 C BRANCH 25 26 ATOM 26 C LIG 1 -7.951 1.258 0.760 0.00 0.00 +0.158 C BRANCH 26 27 ATOM 27 O LIG 1 -9.174 1.132 1.478 0.00 0.00 -0.395 OA ATOM 28 H LIG 1 -9.675 0.411 1.058 0.00 0.00 +0.209 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 29 ATOM 29 N LIG 1 4.029 -1.468 -0.886 0.00 0.00 -0.309 N BRANCH 29 31 ATOM 30 C LIG 1 4.883 -3.621 -0.097 0.00 0.00 +0.024 C ATOM 31 C LIG 1 3.851 -2.924 -0.972 0.00 0.00 +0.103 C ENDBRANCH 29 31 BRANCH 29 32 ATOM 32 C LIG 1 4.986 -0.892 -1.842 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 C LIG 1 5.675 0.330 -1.267 0.00 0.00 -0.030 A ATOM 34 C LIG 1 5.588 1.568 -1.916 0.00 0.00 +0.006 A ATOM 35 C LIG 1 6.231 2.692 -1.391 0.00 0.00 +0.013 A ATOM 36 C LIG 1 6.981 2.598 -0.209 0.00 0.00 +0.055 A ATOM 37 C LIG 1 7.061 1.360 0.445 0.00 0.00 +0.013 A ATOM 38 C LIG 1 6.418 0.237 -0.081 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 7.652 3.817 0.373 0.00 0.00 +0.417 C ATOM 40 F LIG 1 8.024 4.726 -0.572 0.00 0.00 -0.166 F ATOM 41 F LIG 1 6.846 4.489 1.240 0.00 0.00 -0.166 F ATOM 42 F LIG 1 8.786 3.523 1.069 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 14