REMARK Name = BDB048559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.620 -1.127 1.131 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -2.276 -0.278 0.322 0.00 0.00 +0.007 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 -3.710 -0.381 0.024 0.00 0.00 -0.018 A ATOM 4 C LIG 1 -4.303 -1.604 -0.325 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -5.663 -1.667 -0.627 0.00 0.00 +0.125 A ATOM 6 C LIG 1 -6.426 -0.498 -0.585 0.00 0.00 +0.091 A ATOM 7 C LIG 1 -5.849 0.730 -0.254 0.00 0.00 +0.125 A ATOM 8 C LIG 1 -4.488 0.786 0.044 0.00 0.00 +0.053 A BRANCH 7 9 ATOM 9 O LIG 1 -6.718 1.787 -0.260 0.00 0.00 -0.483 OA BRANCH 9 10 ATOM 10 C LIG 1 -6.189 3.073 0.080 0.00 0.00 +0.342 C BRANCH 10 11 ATOM 11 C LIG 1 -7.282 4.130 0.033 0.00 0.00 +0.424 C ATOM 12 F LIG 1 -8.276 3.867 0.910 0.00 0.00 -0.167 F ATOM 13 F LIG 1 -6.773 5.344 0.356 0.00 0.00 -0.167 F ATOM 14 F LIG 1 -7.825 4.238 -1.199 0.00 0.00 -0.167 F ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 7 9 BRANCH 5 15 ATOM 15 O LIG 1 -6.361 -2.789 -0.977 0.00 0.00 -0.483 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.627 -4.015 -1.073 0.00 0.00 +0.342 C BRANCH 16 17 ATOM 17 C LIG 1 -6.545 -5.157 -1.481 0.00 0.00 +0.424 C ATOM 18 F LIG 1 -5.841 -6.312 -1.568 0.00 0.00 -0.167 F ATOM 19 F LIG 1 -7.112 -4.942 -2.688 0.00 0.00 -0.167 F ATOM 20 F LIG 1 -7.532 -5.357 -0.581 0.00 0.00 -0.167 F ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 2 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.158 -1.062 1.488 0.00 0.00 +0.256 C BRANCH 21 22 ATOM 22 O LIG 1 0.475 0.034 0.832 0.00 0.00 -0.488 OA BRANCH 22 26 ATOM 23 C LIG 1 4.547 0.817 1.370 0.00 0.00 -0.044 A ATOM 24 C LIG 1 3.974 -0.272 2.041 0.00 0.00 +0.007 A ATOM 25 C LIG 1 2.615 -0.571 1.891 0.00 0.00 +0.046 A ATOM 26 C LIG 1 1.810 0.214 1.067 0.00 0.00 +0.121 A ATOM 27 C LIG 1 2.379 1.298 0.395 0.00 0.00 +0.046 A ATOM 28 C LIG 1 3.735 1.599 0.543 0.00 0.00 +0.007 A BRANCH 23 29 ATOM 29 C LIG 1 6.019 1.131 1.533 0.00 0.00 +0.078 C BRANCH 29 30 ATOM 30 C LIG 1 6.905 0.761 0.329 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 C LIG 1 6.746 -0.733 0.023 0.00 0.00 +0.334 C ATOM 32 O LIG 1 6.956 -1.644 0.812 0.00 0.00 -0.248 OA BRANCH 31 33 ATOM 33 O LIG 1 6.348 -1.009 -1.234 0.00 0.00 -0.479 OA ATOM 34 H LIG 1 6.243 -1.982 -1.252 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 O LIG 1 6.622 1.661 -0.744 0.00 0.00 -0.365 OA BRANCH 35 37 ATOM 36 C LIG 1 8.474 1.149 -2.267 0.00 0.00 +0.034 C ATOM 37 C LIG 1 7.769 2.183 -1.409 0.00 0.00 +0.157 C ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 16