REMARK Name = BDB025779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.858 0.558 -0.055 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.798 -0.809 0.305 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.566 -1.431 0.530 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.368 -0.713 0.391 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -0.445 0.639 0.025 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.673 1.365 -0.142 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.667 1.273 -0.192 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.878 3.795 -2.940 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.645 3.289 -1.510 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.813 3.599 -0.642 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.903 5.027 -0.328 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.821 2.790 0.607 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -7.019 1.835 0.540 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -4.504 2.020 0.891 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -4.133 1.148 -0.247 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.334 1.765 -1.581 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 0.934 -1.377 0.604 0.00 0.00 -0.039 C ATOM 18 C LIG 1 1.205 -2.687 -0.101 0.00 0.00 +0.051 C ATOM 19 C LIG 1 2.491 -3.374 0.401 0.00 0.00 +0.089 C ATOM 20 N LIG 1 3.619 -2.457 0.638 0.00 0.00 -0.294 NA ATOM 21 C LIG 1 3.227 -1.443 1.630 0.00 0.00 +0.112 C ATOM 22 C LIG 1 1.865 -0.840 1.416 0.00 0.00 -0.007 C BRANCH 20 23 ATOM 23 C LIG 1 4.098 -1.854 -0.619 0.00 0.00 +0.120 C BRANCH 23 24 ATOM 24 C LIG 1 5.450 -1.186 -0.487 0.00 0.00 -0.033 A ATOM 25 C LIG 1 5.626 0.154 -0.846 0.00 0.00 +0.007 A ATOM 26 C LIG 1 6.884 0.763 -0.737 0.00 0.00 +0.023 A ATOM 27 C LIG 1 8.013 0.070 -0.271 0.00 0.00 +0.030 A ATOM 28 C LIG 1 7.815 -1.277 0.073 0.00 0.00 +0.023 A ATOM 29 C LIG 1 6.562 -1.897 -0.030 0.00 0.00 +0.007 A BRANCH 27 30 ATOM 30 N LIG 1 9.251 0.679 -0.168 0.00 0.00 -0.326 N ATOM 31 C LIG 1 10.495 -0.094 -0.042 0.00 0.00 +0.133 C ATOM 32 C LIG 1 11.691 0.753 -0.507 0.00 0.00 +0.178 C ATOM 33 O LIG 1 11.868 1.974 0.228 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 10.644 2.494 0.764 0.00 0.00 +0.178 C ATOM 35 C LIG 1 9.393 2.140 -0.061 0.00 0.00 +0.133 C ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 36 ATOM 36 N LIG 1 -4.046 -1.460 0.403 0.00 0.00 -0.280 N ATOM 37 H LIG 1 -4.817 -0.823 0.205 0.00 0.00 +0.155 HD ATOM 38 C LIG 1 -4.300 -2.783 0.657 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -3.492 -3.683 0.837 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -5.758 -3.085 0.644 0.00 0.00 +0.065 A ATOM 41 C LIG 1 -6.676 -2.684 1.704 0.00 0.00 +0.073 A ATOM 42 C LIG 1 -7.982 -3.002 1.596 0.00 0.00 +0.083 A ATOM 43 C LIG 1 -8.485 -3.749 0.415 0.00 0.00 +0.249 A ATOM 44 O LIG 1 -9.670 -4.030 0.301 0.00 0.00 -0.268 OA ATOM 45 N LIG 1 -7.540 -4.094 -0.519 0.00 0.00 -0.328 N ATOM 46 H LIG 1 -7.880 -4.617 -1.319 0.00 0.00 +0.168 HD ATOM 47 C LIG 1 -6.208 -3.781 -0.413 0.00 0.00 +0.099 A BRANCH 41 48 ATOM 48 C LIG 1 -6.130 -1.960 2.895 0.00 0.00 +0.418 C ATOM 49 F LIG 1 -7.063 -1.794 3.869 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -5.704 -0.714 2.567 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -5.086 -2.606 3.467 0.00 0.00 -0.166 F ENDBRANCH 41 48 ENDBRANCH 38 40 ENDBRANCH 2 36 TORSDOF 8