REMARK Name = BDB048588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.138 -2.219 1.242 0.00 0.00 +0.004 A ATOM 2 C LIG 1 2.353 -1.539 1.080 0.00 0.00 +0.125 A ATOM 3 C LIG 1 3.572 -2.216 1.156 0.00 0.00 +0.046 A ATOM 4 C LIG 1 3.589 -3.596 1.350 0.00 0.00 +0.004 A ATOM 5 C LIG 1 2.389 -4.294 1.478 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.172 -3.611 1.426 0.00 0.00 +0.008 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -0.184 -1.498 1.192 0.00 0.00 +0.113 C BRANCH 7 8 ATOM 8 S LIG 1 -0.839 -1.421 -0.509 0.00 0.00 -0.120 S BRANCH 8 15 ATOM 9 C LIG 1 -4.705 0.985 0.302 0.00 0.00 +0.125 A ATOM 10 C LIG 1 -4.729 -0.401 0.194 0.00 0.00 -0.001 A ATOM 11 C LIG 1 -5.931 -1.297 0.239 0.00 0.00 +0.039 C ATOM 12 C LIG 1 -5.280 -2.663 0.477 0.00 0.00 +0.009 C ATOM 13 C LIG 1 -3.893 -2.604 -0.173 0.00 0.00 +0.037 C ATOM 14 C LIG 1 -3.562 -1.147 -0.043 0.00 0.00 -0.027 A ATOM 15 C LIG 1 -2.333 -0.519 -0.178 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -2.299 0.876 -0.067 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -3.470 1.621 0.172 0.00 0.00 +0.047 A BRANCH 9 18 ATOM 18 O LIG 1 -5.911 1.584 0.515 0.00 0.00 -0.481 OA BRANCH 18 19 ATOM 19 C LIG 1 -5.944 2.990 0.708 0.00 0.00 +0.349 C BRANCH 19 21 ATOM 20 O LIG 1 -5.856 3.425 -1.720 0.00 0.00 -0.247 OA ATOM 21 C LIG 1 -5.883 3.818 -0.566 0.00 0.00 +0.343 C BRANCH 21 22 ATOM 22 O LIG 1 -5.863 5.144 -0.307 0.00 0.00 -0.478 OA ATOM 23 H LIG 1 -5.840 5.553 -1.199 0.00 0.00 +0.295 HD ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 9 18 ENDBRANCH 8 15 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 O LIG 1 2.347 -0.179 0.904 0.00 0.00 -0.487 OA BRANCH 24 25 ATOM 25 C LIG 1 2.646 0.175 -0.456 0.00 0.00 +0.264 C BRANCH 25 26 ATOM 26 C LIG 1 4.025 0.785 -0.566 0.00 0.00 -0.010 A ATOM 27 C LIG 1 4.454 1.756 0.349 0.00 0.00 +0.007 A ATOM 28 C LIG 1 5.721 2.332 0.233 0.00 0.00 +0.013 A ATOM 29 C LIG 1 6.587 1.948 -0.801 0.00 0.00 +0.055 A ATOM 30 C LIG 1 6.149 0.989 -1.727 0.00 0.00 +0.013 A ATOM 31 C LIG 1 4.881 0.414 -1.610 0.00 0.00 +0.007 A BRANCH 29 32 ATOM 32 C LIG 1 7.946 2.586 -0.940 0.00 0.00 +0.417 C ATOM 33 F LIG 1 8.493 2.946 0.256 0.00 0.00 -0.166 F ATOM 34 F LIG 1 7.913 3.720 -1.692 0.00 0.00 -0.166 F ATOM 35 F LIG 1 8.863 1.771 -1.534 0.00 0.00 -0.166 F ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 11