REMARK Name = BDB047807 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.383 -0.070 0.243 0.00 0.00 -0.036 A ATOM 2 C LIG 1 -1.189 1.070 0.379 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -2.576 0.967 0.562 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -3.146 -0.318 0.604 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -2.369 -1.481 0.464 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -0.985 -1.336 0.281 0.00 0.00 +0.013 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.412 2.170 0.707 0.00 0.00 -0.018 A ATOM 8 C LIG 1 -4.512 2.391 -0.137 0.00 0.00 +0.009 A ATOM 9 C LIG 1 -5.307 3.534 -0.003 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -5.018 4.491 0.979 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -3.928 4.273 1.831 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -3.134 3.130 1.693 0.00 0.00 +0.009 A BRANCH 10 13 ATOM 13 C LIG 1 -5.888 5.713 1.141 0.00 0.00 +0.417 C ATOM 14 F LIG 1 -6.458 6.124 -0.026 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -6.919 5.504 2.006 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -5.210 6.793 1.622 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 -2.991 -2.814 0.505 0.00 0.00 -0.018 A ATOM 18 C LIG 1 -2.558 -3.786 1.421 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -3.148 -5.053 1.462 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -4.194 -5.381 0.589 0.00 0.00 +0.055 A ATOM 21 C LIG 1 -4.626 -4.419 -0.335 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -4.033 -3.152 -0.372 0.00 0.00 +0.009 A BRANCH 20 23 ATOM 23 C LIG 1 -4.816 -6.755 0.616 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -4.804 -7.323 1.855 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -6.120 -6.762 0.219 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -4.171 -7.631 -0.202 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 5 17 BRANCH 1 27 ATOM 27 C LIG 1 1.103 0.065 0.022 0.00 0.00 +0.109 C BRANCH 27 28 ATOM 28 S LIG 1 1.504 0.174 -1.752 0.00 0.00 -0.121 S BRANCH 28 34 ATOM 29 C LIG 1 5.792 3.220 -1.948 0.00 0.00 +0.047 C ATOM 30 C LIG 1 5.214 1.849 -1.725 0.00 0.00 -0.008 A ATOM 31 C LIG 1 6.048 0.759 -1.413 0.00 0.00 +0.124 A ATOM 32 C LIG 1 5.480 -0.502 -1.208 0.00 0.00 +0.047 A ATOM 33 C LIG 1 4.097 -0.682 -1.315 0.00 0.00 +0.018 A ATOM 34 C LIG 1 3.265 0.394 -1.620 0.00 0.00 +0.009 A ATOM 35 C LIG 1 3.827 1.654 -1.833 0.00 0.00 +0.021 A BRANCH 31 36 ATOM 36 O LIG 1 7.383 1.046 -1.325 0.00 0.00 -0.481 OA BRANCH 36 37 ATOM 37 C LIG 1 8.308 -0.022 -1.192 0.00 0.00 +0.349 C BRANCH 37 38 ATOM 38 C LIG 1 8.491 -0.540 0.226 0.00 0.00 +0.343 C ATOM 39 O LIG 1 7.941 -0.157 1.245 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 9.386 -1.552 0.284 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 9.423 -1.777 1.238 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11