REMARK Name = BDB014322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.137 -2.748 -0.933 0.00 0.00 +0.052 A ATOM 2 N LIG 1 0.240 -1.825 -0.408 0.00 0.00 -0.331 N ATOM 3 C LIG 1 -0.831 -1.654 -1.276 0.00 0.00 +0.109 A ATOM 4 C LIG 1 -0.627 -2.542 -2.328 0.00 0.00 +0.095 A ATOM 5 N LIG 1 -1.490 -2.705 -3.350 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -2.584 -1.923 -3.227 0.00 0.00 +0.241 A ATOM 7 N LIG 1 -2.861 -1.034 -2.258 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.977 -0.849 -1.260 0.00 0.00 +0.147 A ATOM 9 C LIG 1 0.599 -3.205 -2.121 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.885 -1.841 0.350 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.678 -2.731 0.370 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.497 -2.336 -0.273 0.00 0.00 +0.013 A ATOM 13 C LIG 1 2.374 -3.172 -0.283 0.00 0.00 -0.001 A ATOM 14 C LIG 1 2.446 -4.426 0.331 0.00 0.00 +0.010 A ATOM 15 C LIG 1 3.623 -4.834 0.959 0.00 0.00 +0.001 A ATOM 16 C LIG 1 4.734 -3.991 0.977 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -3.592 -2.080 -4.336 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -4.645 -1.477 -4.445 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -3.173 -3.010 -5.242 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -2.298 -3.371 -4.966 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.223 0.105 -0.279 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.378 0.582 0.010 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.349 1.029 -0.471 0.00 0.00 +0.072 C ATOM 24 C LIG 1 -2.963 2.127 -1.464 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 -3.742 1.587 0.913 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -4.855 2.662 1.004 0.00 0.00 +0.005 C ATOM 27 C LIG 1 -3.770 3.720 1.269 0.00 0.00 +0.001 C ATOM 28 C LIG 1 -2.807 2.583 1.651 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 0.346 -1.242 0.932 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 0.885 0.173 0.974 0.00 0.00 -0.025 A ATOM 31 C LIG 1 1.457 0.829 -0.121 0.00 0.00 +0.047 A ATOM 32 C LIG 1 1.927 2.136 0.007 0.00 0.00 +0.165 A ATOM 33 F LIG 1 2.464 2.728 -1.070 0.00 0.00 -0.202 F ATOM 34 C LIG 1 1.849 2.832 1.216 0.00 0.00 +0.165 A ATOM 35 C LIG 1 1.290 2.183 2.315 0.00 0.00 +0.049 A ATOM 36 C LIG 1 0.817 0.868 2.194 0.00 0.00 +0.009 A BRANCH 34 37 ATOM 37 O LIG 1 2.343 4.105 1.190 0.00 0.00 -0.403 OA BRANCH 37 38 ATOM 38 C LIG 1 2.244 4.878 2.370 0.00 0.00 +0.575 C ATOM 39 F LIG 1 2.945 4.315 3.377 0.00 0.00 -0.133 F ATOM 40 F LIG 1 2.757 6.105 2.134 0.00 0.00 -0.133 F ATOM 41 F LIG 1 0.956 5.025 2.748 0.00 0.00 -0.133 F ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 10