REMARK Name = BDB025991 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.341 1.334 0.315 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.146 -0.002 -0.105 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.140 -0.548 -0.166 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.269 0.211 0.197 0.00 0.00 +0.021 A ATOM 5 C LIG 1 1.049 1.533 0.616 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.083 2.306 0.983 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.228 2.093 0.676 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -5.485 1.391 1.709 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.625 2.658 1.651 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.055 3.433 0.457 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -5.975 4.511 0.811 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.904 3.942 -0.305 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.931 2.819 -0.743 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -2.660 1.842 0.342 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.108 2.284 1.678 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.623 -0.371 0.139 0.00 0.00 +0.003 A ATOM 17 C LIG 1 3.712 0.326 -0.391 0.00 0.00 +0.123 A ATOM 18 N LIG 1 4.978 -0.153 -0.483 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 5.184 -1.401 -0.021 0.00 0.00 +0.215 A ATOM 20 C LIG 1 4.187 -2.185 0.530 0.00 0.00 +0.068 A ATOM 21 C LIG 1 2.896 -1.663 0.608 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 O LIG 1 6.447 -1.957 -0.060 0.00 0.00 -0.473 OA BRANCH 22 23 ATOM 23 C LIG 1 7.443 -1.160 -0.719 0.00 0.00 +0.179 C ATOM 24 C LIG 1 8.034 -0.114 0.237 0.00 0.00 +0.072 C ATOM 25 C LIG 1 9.328 -0.617 0.856 0.00 0.00 +0.163 C ATOM 26 O LIG 1 10.332 -0.887 -0.124 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 9.849 -1.414 -1.359 0.00 0.00 +0.163 C ATOM 28 C LIG 1 8.521 -2.133 -1.214 0.00 0.00 +0.072 C ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 29 ATOM 29 N LIG 1 -2.324 -0.707 -0.424 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.155 -0.131 -0.287 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.455 -2.007 -0.836 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -1.569 -2.816 -1.073 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.882 -2.392 -1.014 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -4.780 -2.677 0.099 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -6.062 -3.005 -0.160 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -6.557 -3.080 -1.557 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -7.721 -3.366 -1.802 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -5.630 -2.812 -2.533 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -5.964 -2.877 -3.489 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -4.322 -2.479 -2.279 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -4.235 -2.628 1.493 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.146 -3.417 1.655 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -5.147 -3.038 2.415 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.879 -1.369 1.850 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7