REMARK Name = BDB052039 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.070 0.256 -0.955 0.00 0.00 +0.117 A ATOM 2 S LIG 1 -0.912 -1.110 -1.301 0.00 0.00 -0.068 S ATOM 3 C LIG 1 -2.246 -0.359 -0.510 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -1.845 0.876 -0.015 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -0.534 1.231 -0.308 0.00 0.00 -0.240 NA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.543 -1.040 -0.502 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -4.667 -0.424 -1.064 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -5.909 -1.064 -1.046 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -6.054 -2.328 -0.466 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -4.938 -2.948 0.094 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -3.692 -2.307 0.077 0.00 0.00 +0.012 A BRANCH 9 12 ATOM 12 O LIG 1 -7.323 -2.829 -0.518 0.00 0.00 -0.406 OA BRANCH 12 13 ATOM 13 C LIG 1 -7.557 -4.100 0.063 0.00 0.00 +0.575 C ATOM 14 F LIG 1 -8.867 -4.403 -0.074 0.00 0.00 -0.133 F ATOM 15 F LIG 1 -6.837 -5.058 -0.558 0.00 0.00 -0.133 F ATOM 16 F LIG 1 -7.263 -4.098 1.381 0.00 0.00 -0.133 F ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 6 BRANCH 4 17 ATOM 17 C LIG 1 -2.688 1.804 0.733 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -2.632 3.171 0.436 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -3.419 4.087 1.139 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -4.270 3.654 2.167 0.00 0.00 +0.055 A ATOM 21 C LIG 1 -4.320 2.286 2.469 0.00 0.00 +0.013 A ATOM 22 C LIG 1 -3.529 1.371 1.766 0.00 0.00 +0.010 A BRANCH 20 23 ATOM 23 C LIG 1 -5.139 4.634 2.916 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -6.403 4.693 2.413 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -4.664 5.912 2.884 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -5.276 4.323 4.236 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 1 27 ATOM 27 C LIG 1 1.498 0.294 -1.412 0.00 0.00 +0.291 C BRANCH 27 28 ATOM 28 O LIG 1 2.247 -0.539 -0.525 0.00 0.00 -0.485 OA BRANCH 28 34 ATOM 29 C LIG 1 6.384 -2.473 1.083 0.00 0.00 +0.047 C ATOM 30 C LIG 1 5.669 -1.613 0.083 0.00 0.00 -0.005 A ATOM 31 C LIG 1 6.358 -0.969 -0.949 0.00 0.00 +0.124 A ATOM 32 C LIG 1 5.678 -0.200 -1.894 0.00 0.00 +0.049 A ATOM 33 C LIG 1 4.296 -0.024 -1.790 0.00 0.00 +0.049 A ATOM 34 C LIG 1 3.593 -0.627 -0.747 0.00 0.00 +0.122 A ATOM 35 C LIG 1 4.283 -1.419 0.180 0.00 0.00 +0.052 A BRANCH 31 36 ATOM 36 O LIG 1 7.710 -1.139 -1.084 0.00 0.00 -0.481 OA BRANCH 36 37 ATOM 37 C LIG 1 8.429 -0.087 -0.439 0.00 0.00 +0.349 C BRANCH 37 38 ATOM 38 C LIG 1 8.945 0.965 -1.407 0.00 0.00 +0.343 C ATOM 39 O LIG 1 8.771 1.028 -2.613 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 9.679 1.914 -0.781 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 9.950 2.515 -1.507 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 12