REMARK Name = BDB026120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.718 -0.212 -0.332 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.186 1.034 0.088 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.192 1.274 0.047 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.086 0.298 -0.430 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.540 -0.919 -0.859 0.00 0.00 +0.134 A ATOM 6 F LIG 1 1.332 -1.882 -1.359 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.831 -1.177 -0.810 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.101 -3.173 2.303 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -3.701 -2.585 0.945 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.614 -3.001 -0.159 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.010 -2.626 0.072 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.065 -2.456 -1.433 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -4.892 -2.849 -2.663 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.817 -0.919 -1.425 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.109 -0.419 -0.225 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.512 -1.048 1.057 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.534 0.548 -0.470 0.00 0.00 +0.079 A ATOM 18 N LIG 1 3.316 -0.445 0.005 0.00 0.00 -0.214 NA ATOM 19 C LIG 1 4.641 -0.264 -0.004 0.00 0.00 +0.216 A ATOM 20 N LIG 1 5.235 0.845 -0.456 0.00 0.00 -0.223 NA ATOM 21 C LIG 1 4.436 1.823 -0.913 0.00 0.00 +0.116 A ATOM 22 C LIG 1 3.068 1.729 -0.944 0.00 0.00 +0.048 A BRANCH 19 23 ATOM 23 N LIG 1 5.377 -1.320 0.497 0.00 0.00 -0.311 N ATOM 24 H LIG 1 4.725 -2.097 0.543 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 6.678 -1.652 -0.074 0.00 0.00 +0.073 C ATOM 26 C LIG 1 6.607 -1.950 -1.578 0.00 0.00 +0.022 C ATOM 27 C LIG 1 8.000 -2.215 -2.139 0.00 0.00 +0.002 C ATOM 28 C LIG 1 8.979 -1.068 -1.881 0.00 0.00 +0.000 C ATOM 29 C LIG 1 8.467 -0.020 -0.895 0.00 0.00 +0.002 C ATOM 30 C LIG 1 7.781 -0.651 0.314 0.00 0.00 +0.022 C ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -2.134 1.988 0.519 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.084 1.623 0.477 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -1.921 3.298 0.866 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -0.863 3.913 0.853 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.182 4.004 1.229 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -3.947 3.733 2.441 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -5.068 4.442 2.683 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -5.526 5.484 1.730 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -6.553 6.120 1.932 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -4.730 5.676 0.630 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -5.031 6.401 -0.013 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -3.582 4.965 0.381 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -3.446 2.697 3.398 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -3.578 1.448 2.883 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -4.140 2.697 4.567 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.143 2.867 3.721 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 7