REMARK Name = BDB054725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.980 1.035 0.142 0.00 0.00 +0.090 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.339 -0.338 -0.376 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -1.903 -1.102 -1.453 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.879 -0.772 -2.482 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -2.524 -2.337 -1.580 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -3.426 -2.529 -0.639 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -3.551 -1.229 0.474 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 -4.256 -3.749 -0.533 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -4.012 -4.811 -1.418 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -4.767 -5.989 -1.374 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -5.791 -6.141 -0.432 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -6.051 -5.084 0.451 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -5.294 -3.906 0.402 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 -6.626 -7.396 -0.391 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -5.996 -8.482 -0.920 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -6.984 -7.754 0.874 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -7.791 -7.265 -1.083 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -0.848 1.030 1.192 0.00 0.00 +0.020 C BRANCH 18 19 ATOM 19 C LIG 1 0.581 0.725 0.717 0.00 0.00 +0.001 C BRANCH 19 20 ATOM 20 C LIG 1 0.977 -0.743 0.902 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 2.318 -1.093 0.245 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 3.522 -0.252 0.688 0.00 0.00 +0.000 C BRANCH 22 23 ATOM 23 C LIG 1 3.858 -0.408 2.174 0.00 0.00 +0.000 C BRANCH 23 24 ATOM 24 C LIG 1 5.047 0.454 2.616 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 6.407 -0.253 2.608 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 6.892 -0.674 1.222 0.00 0.00 +0.005 C BRANCH 26 27 ATOM 27 C LIG 1 8.339 -1.174 1.269 0.00 0.00 +0.035 C BRANCH 27 28 ATOM 28 C LIG 1 8.813 -1.634 -0.086 0.00 0.00 -0.047 A ATOM 29 C LIG 1 8.657 -2.972 -0.475 0.00 0.00 +0.003 A ATOM 30 C LIG 1 9.080 -3.396 -1.736 0.00 0.00 +0.000 A ATOM 31 C LIG 1 9.658 -2.487 -2.621 0.00 0.00 +0.000 A ATOM 32 C LIG 1 9.811 -1.153 -2.247 0.00 0.00 +0.000 A ATOM 33 C LIG 1 9.388 -0.727 -0.986 0.00 0.00 +0.003 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 1 34 ATOM 34 S LIG 1 -1.680 2.251 -1.209 0.00 0.00 -0.117 S BRANCH 34 40 ATOM 35 C LIG 1 -6.247 4.532 -2.453 0.00 0.00 +0.047 C ATOM 36 C LIG 1 -5.082 4.463 -1.506 0.00 0.00 -0.008 A ATOM 37 C LIG 1 -5.001 5.315 -0.389 0.00 0.00 +0.124 A ATOM 38 C LIG 1 -3.905 5.218 0.473 0.00 0.00 +0.047 A ATOM 39 C LIG 1 -2.893 4.283 0.231 0.00 0.00 +0.018 A ATOM 40 C LIG 1 -2.967 3.434 -0.873 0.00 0.00 +0.009 A ATOM 41 C LIG 1 -4.056 3.534 -1.744 0.00 0.00 +0.021 A BRANCH 37 42 ATOM 42 O LIG 1 -6.043 6.192 -0.238 0.00 0.00 -0.481 OA BRANCH 42 43 ATOM 43 C LIG 1 -5.997 7.077 0.884 0.00 0.00 +0.349 C BRANCH 43 44 ATOM 44 C LIG 1 -7.244 7.945 0.863 0.00 0.00 +0.343 C ATOM 45 O LIG 1 -7.480 8.823 1.681 0.00 0.00 -0.247 OA BRANCH 44 46 ATOM 46 O LIG 1 -8.090 7.641 -0.149 0.00 0.00 -0.478 OA ATOM 47 H LIG 1 -7.707 6.913 -0.688 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 37 42 ENDBRANCH 34 40 ENDBRANCH 1 34 TORSDOF 20