REMARK Name = BDB022569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.448 -0.490 -0.452 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.280 0.910 -0.561 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -0.013 1.458 -0.775 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.121 0.635 -0.879 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.947 -0.753 -0.763 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.319 -1.309 -0.554 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.460 1.209 -1.095 0.00 0.00 +0.018 A ATOM 8 C LIG 1 2.734 2.064 -2.172 0.00 0.00 +0.131 A ATOM 9 F LIG 1 1.771 2.369 -3.056 0.00 0.00 -0.205 F ATOM 10 C LIG 1 4.002 2.606 -2.374 0.00 0.00 +0.039 A ATOM 11 C LIG 1 5.037 2.301 -1.493 0.00 0.00 +0.008 A ATOM 12 C LIG 1 4.806 1.450 -0.405 0.00 0.00 -0.033 A ATOM 13 C LIG 1 3.518 0.914 -0.217 0.00 0.00 +0.016 A BRANCH 12 14 ATOM 14 C LIG 1 5.920 1.112 0.565 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 N LIG 1 6.238 -0.324 0.600 0.00 0.00 -0.294 NA ATOM 16 C LIG 1 7.171 -0.649 1.700 0.00 0.00 +0.113 C ATOM 17 C LIG 1 8.631 -0.794 1.244 0.00 0.00 +0.175 C ATOM 18 O LIG 1 8.815 -1.817 0.257 0.00 0.00 -0.377 OA ATOM 19 C LIG 1 7.642 -2.054 -0.534 0.00 0.00 +0.175 C ATOM 20 C LIG 1 6.777 -0.795 -0.697 0.00 0.00 +0.113 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 4 7 BRANCH 1 23 ATOM 21 C LIG 1 -4.113 -2.692 0.807 0.00 0.00 +0.075 C ATOM 22 C LIG 1 -2.938 -1.694 1.045 0.00 0.00 +0.124 C ATOM 23 N LIG 1 -2.752 -0.993 -0.245 0.00 0.00 -0.327 N ATOM 24 C LIG 1 -3.237 -1.884 -1.302 0.00 0.00 +0.107 C ATOM 25 C LIG 1 -4.478 -2.504 -0.676 0.00 0.00 +0.039 C BRANCH 21 27 ATOM 26 C LIG 1 -2.830 -4.785 0.471 0.00 0.00 +0.104 C ATOM 27 N LIG 1 -3.835 -4.074 1.258 0.00 0.00 -0.304 NA ATOM 28 C LIG 1 -5.062 -4.867 1.346 0.00 0.00 +0.104 C ENDBRANCH 21 27 ENDBRANCH 1 23 BRANCH 2 29 ATOM 29 N LIG 1 -2.464 1.671 -0.444 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.274 1.071 -0.296 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.614 3.030 -0.524 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -1.751 3.875 -0.718 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.039 3.452 -0.402 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -4.819 3.352 0.827 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -6.097 3.780 0.830 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -6.712 4.344 -0.398 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -7.877 4.718 -0.409 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -5.892 4.412 -1.496 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -6.302 4.814 -2.331 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -4.586 3.986 -1.505 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -4.165 2.808 2.058 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.936 1.475 1.946 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.982 3.405 2.334 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.943 2.964 3.163 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 8