REMARK Name = BDB057140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.055 0.562 0.337 0.00 0.00 +0.086 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.573 0.427 0.354 0.00 0.00 -0.034 A ATOM 3 C LIG 1 -2.404 1.291 -0.373 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -3.793 1.128 -0.362 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -4.397 0.102 0.380 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -3.562 -0.755 1.112 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -2.173 -0.598 1.100 0.00 0.00 +0.005 A BRANCH 5 8 ATOM 8 C LIG 1 -5.859 -0.070 0.388 0.00 0.00 -0.012 A ATOM 9 C LIG 1 -6.573 -0.146 1.597 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -7.958 -0.311 1.594 0.00 0.00 +0.162 A ATOM 11 F LIG 1 -8.609 -0.378 2.764 0.00 0.00 -0.202 F ATOM 12 C LIG 1 -8.657 -0.404 0.401 0.00 0.00 +0.193 A ATOM 13 F LIG 1 -9.988 -0.564 0.407 0.00 0.00 -0.199 F ATOM 14 C LIG 1 -7.967 -0.330 -0.798 0.00 0.00 +0.162 A ATOM 15 F LIG 1 -8.627 -0.421 -1.962 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -6.582 -0.165 -0.814 0.00 0.00 +0.050 A ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 S LIG 1 0.435 2.199 1.058 0.00 0.00 -0.117 S BRANCH 17 23 ATOM 18 C LIG 1 4.544 -0.353 3.225 0.00 0.00 +0.047 C ATOM 19 C LIG 1 4.043 0.740 2.327 0.00 0.00 -0.008 A ATOM 20 C LIG 1 4.931 1.595 1.663 0.00 0.00 +0.124 A ATOM 21 C LIG 1 4.460 2.646 0.877 0.00 0.00 +0.047 A ATOM 22 C LIG 1 3.087 2.820 0.701 0.00 0.00 +0.018 A ATOM 23 C LIG 1 2.183 1.949 1.313 0.00 0.00 +0.009 A ATOM 24 C LIG 1 2.664 0.926 2.140 0.00 0.00 +0.021 A BRANCH 20 25 ATOM 25 O LIG 1 6.280 1.439 1.841 0.00 0.00 -0.481 OA BRANCH 25 26 ATOM 26 C LIG 1 6.868 0.745 0.744 0.00 0.00 +0.349 C BRANCH 26 27 ATOM 27 C LIG 1 7.566 1.638 -0.281 0.00 0.00 +0.343 C ATOM 28 O LIG 1 7.641 2.856 -0.235 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 8.124 0.930 -1.297 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 8.005 -0.036 -1.234 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 17 23 ENDBRANCH 1 17 BRANCH 1 31 ATOM 31 C LIG 1 0.548 0.378 -1.077 0.00 0.00 +0.058 C BRANCH 31 32 ATOM 32 C LIG 1 0.344 -1.016 -1.639 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -0.516 -1.312 -2.706 0.00 0.00 +0.047 A ATOM 34 CL LIG 1 -1.427 -0.096 -3.528 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 -0.664 -2.630 -3.159 0.00 0.00 +0.020 A ATOM 36 C LIG 1 0.044 -3.670 -2.560 0.00 0.00 +0.004 A ATOM 37 C LIG 1 0.906 -3.393 -1.505 0.00 0.00 +0.039 A ATOM 38 C LIG 1 1.047 -2.081 -1.058 0.00 0.00 +0.128 A ATOM 39 F LIG 1 1.886 -1.845 -0.039 0.00 0.00 -0.205 F ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 10