REMARK Name = BDB040325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.039 -2.557 -0.789 0.00 0.00 +0.029 A ATOM 2 C LIG 1 -3.862 -1.505 -0.364 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -3.364 -0.329 0.229 0.00 0.00 -0.037 A ATOM 4 C LIG 1 -1.962 -0.257 0.385 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -1.097 -1.296 0.022 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -1.665 -2.447 -0.549 0.00 0.00 +0.046 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 0.309 -1.204 0.229 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.008 -0.109 0.751 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.630 0.993 1.106 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.424 -0.496 0.814 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.501 0.238 1.274 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.769 -0.358 1.236 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.906 -1.672 0.723 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.798 -2.406 0.257 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.552 -1.788 0.320 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.209 -2.307 -0.078 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.942 -3.805 -0.279 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.272 -4.717 0.477 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.437 -3.927 -1.538 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.229 -4.239 -0.346 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.985 0.397 1.725 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.831 0.899 0.647 0.00 0.00 -0.312 NA ATOM 23 H LIG 1 7.004 0.162 -0.033 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 6.254 2.051 -0.033 0.00 0.00 +0.084 C BRANCH 24 25 ATOM 25 C LIG 1 7.268 2.527 -1.029 0.00 0.00 +0.003 C ATOM 26 C LIG 1 7.357 1.909 -2.404 0.00 0.00 +0.005 C ATOM 27 C LIG 1 6.830 3.308 -2.241 0.00 0.00 +0.005 C ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 5 7 BRANCH 3 28 ATOM 28 C LIG 1 -4.338 0.907 0.678 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -4.003 1.555 2.084 0.00 0.00 +0.012 C ATOM 30 C LIG 1 -4.992 0.558 2.714 0.00 0.00 +0.002 C ATOM 31 C LIG 1 -5.707 0.497 1.352 0.00 0.00 +0.012 C BRANCH 28 32 ATOM 32 C LIG 1 -4.455 1.846 -0.540 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 -5.097 3.166 -0.289 0.00 0.00 +0.134 A ATOM 34 N LIG 1 -4.425 4.348 -0.104 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -3.002 4.560 -0.091 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -5.378 5.302 0.077 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -6.567 4.752 0.010 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -6.391 3.410 -0.232 0.00 0.00 -0.135 NA ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 3 28 BRANCH 1 39 ATOM 39 N LIG 1 -3.649 -3.708 -1.303 0.00 0.00 -0.344 N ATOM 40 H LIG 1 -4.555 -3.497 -1.718 0.00 0.00 +0.146 HD BRANCH 39 42 ATOM 41 C LIG 1 -3.787 -5.754 -2.614 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -2.871 -4.659 -2.088 0.00 0.00 +0.098 C ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 11