REMARK Name = BDB048587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.870 -0.188 0.500 0.00 0.00 +0.109 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.635 -0.154 0.410 0.00 0.00 -0.037 A ATOM 3 C LIG 1 1.297 1.002 -0.021 0.00 0.00 +0.008 A ATOM 4 C LIG 1 2.691 1.025 -0.112 0.00 0.00 +0.046 A ATOM 5 C LIG 1 3.447 -0.102 0.216 0.00 0.00 +0.121 A ATOM 6 C LIG 1 2.794 -1.259 0.639 0.00 0.00 +0.046 A ATOM 7 C LIG 1 1.397 -1.285 0.733 0.00 0.00 +0.008 A BRANCH 5 8 ATOM 8 O LIG 1 4.798 0.059 0.080 0.00 0.00 -0.487 OA BRANCH 8 9 ATOM 9 C LIG 1 5.618 -1.075 0.353 0.00 0.00 +0.264 C BRANCH 9 10 ATOM 10 C LIG 1 7.056 -0.701 0.079 0.00 0.00 -0.010 A ATOM 11 C LIG 1 7.455 -0.339 -1.215 0.00 0.00 +0.007 A ATOM 12 C LIG 1 8.784 0.001 -1.481 0.00 0.00 +0.013 A ATOM 13 C LIG 1 9.740 -0.009 -0.455 0.00 0.00 +0.055 A ATOM 14 C LIG 1 9.341 -0.380 0.838 0.00 0.00 +0.013 A ATOM 15 C LIG 1 8.011 -0.719 1.103 0.00 0.00 +0.007 A BRANCH 13 16 ATOM 16 C LIG 1 11.179 0.337 -0.745 0.00 0.00 +0.417 C ATOM 17 F LIG 1 11.911 -0.753 -1.106 0.00 0.00 -0.166 F ATOM 18 F LIG 1 11.825 0.882 0.324 0.00 0.00 -0.166 F ATOM 19 F LIG 1 11.322 1.235 -1.760 0.00 0.00 -0.166 F ENDBRANCH 13 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 S LIG 1 -1.614 -0.831 -1.034 0.00 0.00 -0.120 S BRANCH 20 29 ATOM 21 C LIG 1 -5.931 -2.046 1.758 0.00 0.00 +0.047 C ATOM 22 C LIG 1 -5.307 -1.190 0.693 0.00 0.00 -0.007 A ATOM 23 C LIG 1 -6.047 -0.190 0.048 0.00 0.00 +0.128 A ATOM 24 C LIG 1 -5.455 0.548 -0.966 0.00 0.00 -0.001 A ATOM 25 C LIG 1 -6.062 1.631 -1.804 0.00 0.00 +0.039 C ATOM 26 C LIG 1 -5.071 1.702 -2.970 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -3.706 1.293 -2.404 0.00 0.00 +0.037 C ATOM 28 C LIG 1 -4.109 0.349 -1.308 0.00 0.00 -0.027 A ATOM 29 C LIG 1 -3.331 -0.588 -0.638 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -3.949 -1.367 0.353 0.00 0.00 +0.022 A BRANCH 23 31 ATOM 31 O LIG 1 -7.361 -0.001 0.369 0.00 0.00 -0.480 OA BRANCH 31 32 ATOM 32 C LIG 1 -7.500 1.082 1.289 0.00 0.00 +0.349 C BRANCH 32 33 ATOM 33 C LIG 1 -8.826 0.988 2.014 0.00 0.00 +0.343 C ATOM 34 O LIG 1 -9.598 1.913 2.220 0.00 0.00 -0.247 OA BRANCH 33 35 ATOM 35 O LIG 1 -9.094 -0.240 2.505 0.00 0.00 -0.478 OA ATOM 36 H LIG 1 -9.972 -0.144 2.928 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 23 31 ENDBRANCH 20 29 ENDBRANCH 1 20 TORSDOF 11