REMARK Name = BDB027364 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.651 1.314 0.616 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.962 0.888 0.872 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -3.037 1.742 0.523 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.807 2.987 -0.059 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.549 3.418 -0.285 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.531 2.593 0.055 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.888 3.921 -0.447 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -5.172 3.476 -0.824 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -6.179 4.381 -1.182 0.00 0.00 +0.039 A ATOM 10 C LIG 1 -5.913 5.742 -1.176 0.00 0.00 +0.123 A ATOM 11 F LIG 1 -6.876 6.606 -1.521 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.659 6.217 -0.824 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -3.657 5.311 -0.464 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 16 ATOM 14 C LIG 1 2.215 -1.189 0.406 0.00 0.00 +0.075 C ATOM 15 C LIG 1 0.720 -0.730 0.344 0.00 0.00 +0.133 C ATOM 16 N LIG 1 0.526 0.624 0.905 0.00 0.00 -0.326 N ATOM 17 C LIG 1 1.009 0.814 2.279 0.00 0.00 +0.105 C ATOM 18 C LIG 1 2.493 0.462 2.345 0.00 0.00 +0.021 C ATOM 19 C LIG 1 2.748 -0.961 1.845 0.00 0.00 +0.031 C BRANCH 14 22 ATOM 20 C LIG 1 5.269 -0.627 -1.653 0.00 0.00 +0.075 A ATOM 21 N LIG 1 4.366 -1.155 -0.784 0.00 0.00 -0.252 NA ATOM 22 C LIG 1 3.165 -0.523 -0.609 0.00 0.00 +0.063 A ATOM 23 C LIG 1 2.851 0.631 -1.319 0.00 0.00 +0.025 A ATOM 24 C LIG 1 3.779 1.157 -2.212 0.00 0.00 +0.004 A ATOM 25 C LIG 1 5.002 0.524 -2.384 0.00 0.00 +0.026 A BRANCH 20 27 ATOM 26 C LIG 1 7.346 -1.489 -0.530 0.00 0.00 +0.050 C ATOM 27 C LIG 1 6.579 -1.362 -1.836 0.00 0.00 +0.211 C ATOM 28 F LIG 1 7.411 -0.755 -2.739 0.00 0.00 -0.239 F ENDBRANCH 20 27 ENDBRANCH 14 22 BRANCH 14 29 ATOM 29 N LIG 1 2.254 -2.666 0.176 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 3.250 -2.913 0.176 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 1.968 -2.839 -0.789 0.00 0.00 +0.119 HD ENDBRANCH 14 29 ENDBRANCH 1 16 BRANCH 2 32 ATOM 32 C LIG 1 -2.316 -0.423 1.526 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -2.567 -1.516 0.599 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -2.632 -2.831 0.976 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -2.922 -3.525 -0.186 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -3.052 -4.918 -0.071 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -2.864 -5.486 1.143 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -2.581 -4.682 2.191 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -3.018 -2.663 -1.259 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -2.450 -3.340 2.207 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -2.801 -1.467 -0.750 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -3.350 -5.747 -1.146 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -3.049 -6.698 -0.989 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -3.153 -5.329 -2.047 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8