REMARK Name = BDB057141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.699 1.704 1.908 0.00 0.00 +0.086 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.229 0.891 1.018 0.00 0.00 -0.034 A ATOM 3 C LIG 1 -1.368 0.245 1.518 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -2.193 -0.507 0.676 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.905 -0.641 -0.690 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -0.766 0.008 -1.188 0.00 0.00 +0.009 A ATOM 7 C LIG 1 0.059 0.764 -0.348 0.00 0.00 +0.005 A BRANCH 5 8 ATOM 8 C LIG 1 -2.767 -1.443 -1.573 0.00 0.00 -0.017 A ATOM 9 C LIG 1 -4.149 -1.200 -1.652 0.00 0.00 +0.021 A ATOM 10 C LIG 1 -4.982 -1.958 -2.495 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.417 -2.986 -3.261 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -3.049 -3.241 -3.196 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -2.233 -2.475 -2.361 0.00 0.00 +0.008 A BRANCH 10 14 ATOM 14 C LIG 1 -6.463 -1.680 -2.540 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -7.121 -2.197 -1.465 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -6.752 -0.348 -2.549 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -7.079 -2.199 -3.640 0.00 0.00 -0.166 F ENDBRANCH 10 14 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 1.476 0.648 3.217 0.00 0.00 -0.117 S BRANCH 18 24 ATOM 19 C LIG 1 2.383 -3.717 0.407 0.00 0.00 +0.047 C ATOM 20 C LIG 1 2.897 -2.394 0.905 0.00 0.00 -0.008 A ATOM 21 C LIG 1 4.179 -1.940 0.552 0.00 0.00 +0.124 A ATOM 22 C LIG 1 4.625 -0.702 1.024 0.00 0.00 +0.047 A ATOM 23 C LIG 1 3.804 0.083 1.841 0.00 0.00 +0.018 A ATOM 24 C LIG 1 2.529 -0.360 2.192 0.00 0.00 +0.009 A ATOM 25 C LIG 1 2.084 -1.601 1.732 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 4.899 -2.773 -0.263 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 6.263 -2.447 -0.492 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 6.957 -3.514 -1.316 0.00 0.00 +0.343 C ATOM 29 O LIG 1 7.880 -3.320 -2.094 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 6.520 -4.769 -1.089 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 7.064 -5.329 -1.679 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 -0.004 2.905 2.592 0.00 0.00 +0.057 C BRANCH 32 33 ATOM 33 C LIG 1 -0.629 3.915 1.640 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -1.989 4.303 1.716 0.00 0.00 +0.061 A ATOM 35 C LIG 1 -2.488 5.235 0.780 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.666 5.795 -0.197 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -0.325 5.442 -0.248 0.00 0.00 +0.038 A ATOM 38 C LIG 1 0.179 4.521 0.664 0.00 0.00 +0.127 A ATOM 39 F LIG 1 1.486 4.227 0.602 0.00 0.00 -0.205 F BRANCH 34 40 ATOM 40 C LIG 1 -2.930 3.777 2.780 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.119 2.432 2.709 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.178 4.324 2.723 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.482 4.030 4.042 0.00 0.00 -0.166 F ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 12