REMARK Name = BDB041643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.418 -2.268 -0.842 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.443 -1.727 -0.043 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.398 -0.499 0.599 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.709 -0.299 1.105 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.527 -1.279 0.708 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.263 0.805 1.931 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.131 0.283 0.681 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.771 -0.033 -0.526 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -2.688 -2.264 0.293 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.739 -1.493 -1.042 0.00 0.00 +0.242 C ATOM 11 O LIG 1 1.672 -1.890 -1.756 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.457 1.772 0.733 0.00 0.00 -0.036 A ATOM 13 C LIG 1 -1.227 2.420 -0.260 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -1.497 3.799 -0.214 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -0.953 4.530 0.847 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -0.175 3.912 1.830 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.073 2.544 1.773 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 -2.303 4.412 -1.213 0.00 0.00 -0.264 N ATOM 19 C LIG 1 -2.629 5.765 -1.308 0.00 0.00 +0.244 C ATOM 20 O LIG 1 -2.311 6.716 -0.616 0.00 0.00 -0.270 OA ATOM 21 C LIG 1 -3.502 5.922 -2.484 0.00 0.00 +0.065 C ATOM 22 C LIG 1 -3.659 4.712 -3.024 0.00 0.00 -0.003 C ATOM 23 C LIG 1 -2.922 3.660 -2.277 0.00 0.00 +0.141 C ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 24 ATOM 24 C LIG 1 -3.126 -3.608 0.421 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -2.233 -4.615 0.800 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -2.684 -5.928 0.952 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.029 -6.233 0.751 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.932 -5.223 0.418 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -4.486 -3.909 0.267 0.00 0.00 +0.028 A ENDBRANCH 9 24 BRANCH 8 30 ATOM 30 N LIG 1 2.169 0.408 -0.399 0.00 0.00 -0.299 N ATOM 31 H LIG 1 2.600 0.765 -1.240 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 2.982 -0.011 0.630 0.00 0.00 +0.245 C ATOM 33 O LIG 1 2.576 -0.584 1.633 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 4.430 0.283 0.485 0.00 0.00 +0.037 A ATOM 35 C LIG 1 5.157 0.628 1.633 0.00 0.00 +0.025 A ATOM 36 C LIG 1 6.529 0.914 1.549 0.00 0.00 +0.056 A ATOM 37 C LIG 1 7.165 0.823 0.300 0.00 0.00 +0.012 A ATOM 38 C LIG 1 6.446 0.458 -0.840 0.00 0.00 +0.001 A ATOM 39 C LIG 1 5.080 0.185 -0.750 0.00 0.00 +0.013 A BRANCH 36 40 ATOM 40 C LIG 1 7.312 1.271 2.788 0.00 0.00 +0.417 C ATOM 41 F LIG 1 8.396 2.054 2.526 0.00 0.00 -0.166 F ATOM 42 F LIG 1 6.575 1.956 3.706 0.00 0.00 -0.166 F ATOM 43 F LIG 1 7.792 0.173 3.433 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 8 30 BRANCH 1 45 ATOM 44 C LIG 1 0.408 -4.580 -1.397 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.559 -3.443 -1.711 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 7