REMARK Name = BDB008789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.548 -1.723 0.308 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -1.220 -1.407 0.039 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.316 -2.415 -0.231 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.922 -1.917 -0.495 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 0.829 -0.600 -0.386 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -0.613 -3.721 -0.230 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.895 -3.953 0.079 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.461 -0.252 -0.000 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -2.853 -3.034 0.346 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 1.955 0.315 -0.632 0.00 0.00 +0.106 A ATOM 11 N LIG 1 1.651 1.615 -0.849 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 2.679 2.455 -1.103 0.00 0.00 +0.112 A ATOM 13 C LIG 1 4.005 2.062 -1.157 0.00 0.00 +0.023 A ATOM 14 C LIG 1 4.310 0.718 -0.948 0.00 0.00 -0.044 A ATOM 15 C LIG 1 3.261 -0.167 -0.679 0.00 0.00 +0.035 A BRANCH 14 16 ATOM 16 C LIG 1 5.737 0.230 -0.988 0.00 0.00 +0.036 C BRANCH 16 17 ATOM 17 C LIG 1 6.377 0.258 0.407 0.00 0.00 +0.011 C BRANCH 17 18 ATOM 18 C LIG 1 7.848 -0.231 0.481 0.00 0.00 -0.037 C ATOM 19 C LIG 1 7.970 -1.698 0.037 0.00 0.00 +0.010 C ATOM 20 C LIG 1 8.316 -0.124 1.946 0.00 0.00 +0.010 C ATOM 21 C LIG 1 8.770 0.640 -0.389 0.00 0.00 +0.010 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 -3.526 -0.761 0.529 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -3.406 0.038 -0.084 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 -5.480 -1.434 -0.797 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -4.923 -1.200 0.611 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 -5.739 -0.087 1.295 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -7.165 -0.462 1.789 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -6.558 -0.731 3.179 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -5.397 0.199 2.786 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 -2.306 -5.402 0.121 0.00 0.00 +0.375 C ATOM 31 O LIG 1 -1.595 -6.374 -0.073 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 -3.618 -5.583 0.406 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 -3.724 -6.556 0.398 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 -0.900 1.053 0.487 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 -1.746 1.833 -0.497 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -1.521 1.811 -1.880 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -2.329 2.550 -2.749 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -3.369 3.347 -2.254 0.00 0.00 +0.055 A ATOM 39 C LIG 1 -3.586 3.388 -0.870 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -2.778 2.649 -0.003 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -4.257 4.135 -3.186 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -4.503 5.398 -2.737 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.741 4.279 -4.438 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -5.477 3.554 -3.348 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 12