REMARK Name = BDB062714 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.548 -0.404 1.907 0.00 0.00 -0.293 N ATOM 2 C LIG 1 1.049 0.886 1.749 0.00 0.00 +0.247 C ATOM 3 O LIG 1 1.698 1.899 2.000 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.356 1.017 1.258 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.817 2.288 0.887 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.133 2.471 0.445 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.982 1.358 0.385 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -2.533 0.082 0.760 0.00 0.00 -0.010 A ATOM 9 C LIG 1 -1.205 -0.103 1.186 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.670 -1.441 1.631 0.00 0.00 +0.055 C ATOM 11 C LIG 1 0.824 -1.535 1.345 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -3.470 -1.017 0.682 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -3.733 -1.942 -0.368 0.00 0.00 +0.173 A ATOM 14 N LIG 1 -4.702 -2.808 -0.003 0.00 0.00 -0.167 NA ATOM 15 N LIG 1 -5.047 -2.424 1.238 0.00 0.00 -0.273 N ATOM 16 C LIG 1 -6.086 -3.140 1.938 0.00 0.00 +0.172 C ATOM 17 C LIG 1 -4.337 -1.356 1.697 0.00 0.00 +0.117 A BRANCH 13 18 ATOM 18 C LIG 1 -3.041 -1.987 -1.704 0.00 0.00 +0.437 C ATOM 19 F LIG 1 -3.462 -3.005 -2.502 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -3.228 -0.839 -2.409 0.00 0.00 -0.164 F ATOM 21 F LIG 1 -1.695 -2.142 -1.563 0.00 0.00 -0.164 F ENDBRANCH 13 18 ENDBRANCH 8 12 BRANCH 1 22 ATOM 22 C LIG 1 2.959 -0.582 2.233 0.00 0.00 +0.143 C BRANCH 22 27 ATOM 23 C LIG 1 5.076 -2.293 -0.443 0.00 0.00 +0.124 A ATOM 24 C LIG 1 5.364 -1.211 -1.278 0.00 0.00 +0.091 A ATOM 25 C LIG 1 4.891 0.071 -0.989 0.00 0.00 +0.124 A ATOM 26 C LIG 1 4.121 0.269 0.156 0.00 0.00 +0.051 A ATOM 27 C LIG 1 3.818 -0.805 1.008 0.00 0.00 -0.023 A ATOM 28 C LIG 1 4.301 -2.088 0.698 0.00 0.00 +0.051 A BRANCH 23 30 ATOM 29 C LIG 1 5.358 -4.620 -0.030 0.00 0.00 +0.277 C ATOM 30 O LIG 1 5.602 -3.487 -0.853 0.00 0.00 -0.495 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 5.246 1.033 -1.895 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 4.749 2.346 -1.664 0.00 0.00 +0.277 C ENDBRANCH 25 31 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 6 33 ATOM 33 C LIG 1 -2.616 3.835 0.019 0.00 0.00 +0.156 C BRANCH 33 34 ATOM 34 N LIG 1 -2.481 4.019 -1.420 0.00 0.00 -0.349 N ATOM 35 C LIG 1 -3.468 3.789 -2.346 0.00 0.00 +0.086 A ATOM 36 C LIG 1 -2.965 4.103 -3.589 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -1.635 4.550 -3.407 0.00 0.00 +0.019 A ATOM 38 C LIG 1 -1.364 4.497 -2.057 0.00 0.00 +0.086 A ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8