REMARK Name = BDB008692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.023 -1.256 0.725 0.00 0.00 +0.148 A ATOM 2 N LIG 1 -0.886 -0.632 0.233 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.161 -0.937 1.078 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.418 -1.712 2.067 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.254 -2.251 3.094 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.565 -1.981 3.046 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.214 -1.230 2.126 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.524 -0.666 1.118 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.758 -1.856 1.871 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.623 -1.825 -1.133 0.00 0.00 +0.131 A ATOM 11 C LIG 1 -3.355 -1.229 0.113 0.00 0.00 +0.060 A ATOM 12 C LIG 1 -4.406 -0.645 0.838 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -5.708 -0.596 0.317 0.00 0.00 +0.056 A ATOM 14 C LIG 1 -5.951 -1.166 -0.940 0.00 0.00 +0.016 A ATOM 15 C LIG 1 -4.917 -1.772 -1.661 0.00 0.00 +0.047 A BRANCH 13 16 ATOM 16 C LIG 1 -6.828 0.025 1.114 0.00 0.00 +0.417 C ATOM 17 F LIG 1 -6.415 1.071 1.884 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -7.829 0.517 0.331 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -7.417 -0.860 1.962 0.00 0.00 -0.166 F ENDBRANCH 13 16 BRANCH 10 21 ATOM 20 C LIG 1 -2.889 -3.523 -2.610 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -2.565 -2.399 -1.795 0.00 0.00 -0.494 OA ENDBRANCH 10 21 ENDBRANCH 1 11 BRANCH 6 22 ATOM 22 C LIG 1 2.432 -2.555 4.136 0.00 0.00 +0.375 C ATOM 23 O LIG 1 3.637 -2.407 4.265 0.00 0.00 -0.242 OA BRANCH 22 24 ATOM 24 O LIG 1 1.748 -3.300 5.036 0.00 0.00 -0.475 OA ATOM 25 H LIG 1 2.431 -3.599 5.668 0.00 0.00 +0.296 HD ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 8 26 ATOM 26 N LIG 1 2.154 0.153 0.181 0.00 0.00 -0.324 N ATOM 27 H LIG 1 1.650 1.036 0.146 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 3.604 0.362 0.339 0.00 0.00 +0.072 C ATOM 29 C LIG 1 3.964 1.677 -0.360 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 4.379 -0.835 -0.231 0.00 0.00 +0.009 C ATOM 31 C LIG 1 4.297 -1.175 -1.747 0.00 0.00 +0.005 C ATOM 32 C LIG 1 5.735 -1.724 -1.623 0.00 0.00 +0.001 C ATOM 33 C LIG 1 5.922 -0.766 -0.426 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 2 34 ATOM 34 C LIG 1 -0.803 0.165 -0.985 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 -0.660 1.651 -0.731 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -1.357 2.311 0.292 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -1.214 3.689 0.478 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.391 4.444 -0.369 0.00 0.00 +0.055 A ATOM 39 C LIG 1 0.294 3.790 -1.401 0.00 0.00 +0.013 A ATOM 40 C LIG 1 0.151 2.413 -1.587 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -0.219 5.928 -0.155 0.00 0.00 +0.417 C ATOM 42 F LIG 1 0.857 6.215 0.628 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -0.029 6.614 -1.317 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.291 6.512 0.450 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 11