REMARK Name = BDB008698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.646 -0.489 0.954 0.00 0.00 +0.148 A ATOM 2 N LIG 1 0.464 -0.073 0.354 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.582 -0.423 1.188 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.039 -1.025 2.268 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.608 -1.552 3.317 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.936 -1.457 3.198 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.628 -0.895 2.179 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.973 -0.344 1.142 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.391 -1.056 2.119 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.639 0.759 0.025 0.00 0.00 +0.131 A ATOM 11 C LIG 1 2.985 -0.442 0.352 0.00 0.00 +0.059 A ATOM 12 C LIG 1 3.638 -1.668 0.127 0.00 0.00 +0.019 A ATOM 13 C LIG 1 4.913 -1.725 -0.452 0.00 0.00 -0.044 A ATOM 14 C LIG 1 5.536 -0.522 -0.799 0.00 0.00 +0.007 A ATOM 15 C LIG 1 4.908 0.706 -0.561 0.00 0.00 +0.046 A BRANCH 13 16 ATOM 16 C LIG 1 5.621 -3.045 -0.695 0.00 0.00 +0.013 C ATOM 17 C LIG 1 5.897 -3.785 0.616 0.00 0.00 +0.012 C ATOM 18 C LIG 1 4.840 -3.932 -1.668 0.00 0.00 +0.012 C ENDBRANCH 13 16 BRANCH 10 20 ATOM 19 C LIG 1 3.699 3.139 0.194 0.00 0.00 +0.277 C ATOM 20 O LIG 1 2.971 1.922 0.305 0.00 0.00 -0.494 OA ENDBRANCH 10 20 ENDBRANCH 1 11 BRANCH 6 21 ATOM 21 C LIG 1 -2.739 -2.048 4.328 0.00 0.00 +0.375 C ATOM 22 O LIG 1 -2.309 -2.592 5.332 0.00 0.00 -0.242 OA BRANCH 21 23 ATOM 23 O LIG 1 -4.078 -1.933 4.155 0.00 0.00 -0.475 OA ATOM 24 H LIG 1 -4.450 -2.358 4.955 0.00 0.00 +0.296 HD ENDBRANCH 21 23 ENDBRANCH 6 21 BRANCH 8 25 ATOM 25 N LIG 1 -2.659 0.248 0.095 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -2.200 1.105 -0.194 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -4.119 0.395 0.065 0.00 0.00 +0.072 C ATOM 28 C LIG 1 -4.716 0.981 1.342 0.00 0.00 +0.028 C BRANCH 27 29 ATOM 29 C LIG 1 -4.888 -0.846 -0.396 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -4.479 -1.470 -1.762 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -5.005 -2.814 -1.214 0.00 0.00 +0.001 C ATOM 32 C LIG 1 -4.686 -2.272 0.197 0.00 0.00 +0.005 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 8 25 BRANCH 2 33 ATOM 33 C LIG 1 0.339 0.437 -1.007 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 -0.104 1.882 -1.119 0.00 0.00 -0.028 A ATOM 35 C LIG 1 -0.624 2.321 -2.348 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -1.054 3.639 -2.518 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.962 4.560 -1.465 0.00 0.00 +0.055 A ATOM 38 C LIG 1 -0.442 4.128 -0.238 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -0.011 2.808 -0.070 0.00 0.00 +0.006 A BRANCH 37 40 ATOM 40 C LIG 1 -1.445 5.979 -1.639 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -2.756 6.122 -1.302 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.760 6.874 -0.873 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.337 6.427 -2.921 0.00 0.00 -0.166 F ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 11