REMARK Name = BDB062717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.142 -0.499 -0.858 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -3.075 0.767 -0.259 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -1.875 1.495 -0.226 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.715 0.972 -0.824 0.00 0.00 -0.026 A ATOM 5 C LIG 1 0.619 1.674 -0.775 0.00 0.00 +0.055 C ATOM 6 C LIG 1 1.438 1.339 -2.015 0.00 0.00 +0.113 C ATOM 7 N LIG 1 1.534 -0.099 -2.222 0.00 0.00 -0.293 N ATOM 8 C LIG 1 0.432 -0.921 -2.034 0.00 0.00 +0.247 C ATOM 9 O LIG 1 0.416 -2.114 -2.321 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.782 -0.296 -1.430 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -1.984 -1.018 -1.450 0.00 0.00 +0.018 A ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -1.882 2.783 0.432 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -2.065 4.093 -0.092 0.00 0.00 +0.173 A ATOM 14 N LIG 1 -2.003 5.011 0.896 0.00 0.00 -0.167 NA ATOM 15 N LIG 1 -1.804 4.289 2.013 0.00 0.00 -0.273 N ATOM 16 C LIG 1 -1.701 4.963 3.285 0.00 0.00 +0.172 C ATOM 17 C LIG 1 -1.725 2.948 1.789 0.00 0.00 +0.117 A BRANCH 13 18 ATOM 18 C LIG 1 -2.290 4.445 -1.537 0.00 0.00 +0.437 C ATOM 19 F LIG 1 -3.404 3.841 -2.037 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -1.251 4.036 -2.320 0.00 0.00 -0.164 F ATOM 21 F LIG 1 -2.440 5.777 -1.762 0.00 0.00 -0.164 F ENDBRANCH 13 18 ENDBRANCH 3 12 BRANCH 1 22 ATOM 22 C LIG 1 -4.429 -1.287 -0.885 0.00 0.00 +0.158 C BRANCH 22 24 ATOM 23 C LIG 1 -4.470 -2.371 1.413 0.00 0.00 +0.110 A ATOM 24 N LIG 1 -4.966 -1.519 0.448 0.00 0.00 -0.330 N ATOM 25 C LIG 1 -6.103 -0.939 0.947 0.00 0.00 +0.107 A ATOM 26 C LIG 1 -6.240 -1.448 2.214 0.00 0.00 +0.130 A ATOM 27 N LIG 1 -5.229 -2.325 2.493 0.00 0.00 -0.241 NA BRANCH 23 29 ATOM 28 C LIG 1 -3.125 -4.307 2.276 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -3.234 -3.197 1.241 0.00 0.00 +0.071 C ENDBRANCH 23 29 ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 2.743 -0.631 -2.838 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 C LIG 1 3.849 -0.799 -1.824 0.00 0.00 -0.023 A ATOM 32 C LIG 1 3.756 -1.798 -0.842 0.00 0.00 +0.051 A ATOM 33 C LIG 1 4.764 -1.950 0.111 0.00 0.00 +0.124 A ATOM 34 C LIG 1 5.874 -1.099 0.083 0.00 0.00 +0.091 A ATOM 35 C LIG 1 5.983 -0.102 -0.886 0.00 0.00 +0.124 A ATOM 36 C LIG 1 4.968 0.043 -1.835 0.00 0.00 +0.051 A BRANCH 33 37 ATOM 37 O LIG 1 4.784 -2.881 1.115 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 3.681 -3.778 1.179 0.00 0.00 +0.277 C ENDBRANCH 33 37 BRANCH 35 39 ATOM 39 O LIG 1 7.013 0.790 -1.014 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 8.088 0.662 -0.091 0.00 0.00 +0.277 C ENDBRANCH 35 39 ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 9