REMARK Name = BDB054715 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.681 1.558 0.177 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.363 0.265 -0.225 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.969 -0.807 -1.018 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.312 -1.011 -1.747 0.00 0.00 +0.066 C ATOM 5 N LIG 1 1.915 -1.816 -1.139 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 3.012 -1.542 -0.463 0.00 0.00 +0.109 A ATOM 7 S LIG 1 2.970 -0.028 0.343 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 4.184 -2.441 -0.407 0.00 0.00 +0.007 A ATOM 9 C LIG 1 5.324 -2.187 0.373 0.00 0.00 +0.011 A ATOM 10 C LIG 1 6.406 -3.078 0.386 0.00 0.00 +0.013 A ATOM 11 C LIG 1 6.375 -4.254 -0.375 0.00 0.00 +0.055 A ATOM 12 C LIG 1 5.246 -4.513 -1.161 0.00 0.00 +0.013 A ATOM 13 C LIG 1 4.168 -3.621 -1.171 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 7.548 -5.202 -0.379 0.00 0.00 +0.417 C ATOM 15 F LIG 1 7.184 -6.503 -0.552 0.00 0.00 -0.166 F ATOM 16 F LIG 1 8.267 -5.170 0.778 0.00 0.00 -0.166 F ATOM 17 F LIG 1 8.433 -4.926 -1.376 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -0.325 2.095 -0.864 0.00 0.00 +0.055 C BRANCH 18 22 ATOM 19 C LIG 1 -1.682 6.177 -0.315 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -2.595 5.124 -0.392 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -2.157 3.810 -0.568 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -0.790 3.522 -0.658 0.00 0.00 -0.046 A ATOM 23 C LIG 1 0.122 4.585 -0.601 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -0.321 5.902 -0.424 0.00 0.00 +0.046 A BRANCH 19 26 ATOM 25 C LIG 1 -1.353 8.514 -0.038 0.00 0.00 +0.277 C ATOM 26 O LIG 1 -2.245 7.411 -0.141 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 1 27 ATOM 27 S LIG 1 0.014 1.478 1.908 0.00 0.00 -0.116 S BRANCH 27 28 ATOM 28 C LIG 1 -1.232 0.218 1.778 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -0.898 -1.133 1.893 0.00 0.00 +0.021 A ATOM 30 C LIG 1 -1.880 -2.129 1.769 0.00 0.00 -0.008 A ATOM 31 C LIG 1 -1.476 -3.577 1.841 0.00 0.00 +0.047 C ATOM 32 C LIG 1 -3.220 -1.762 1.550 0.00 0.00 +0.124 A ATOM 33 C LIG 1 -3.556 -0.408 1.481 0.00 0.00 +0.047 A ATOM 34 C LIG 1 -2.568 0.574 1.603 0.00 0.00 +0.018 A BRANCH 32 35 ATOM 35 O LIG 1 -4.099 -2.803 1.414 0.00 0.00 -0.481 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.474 -2.524 1.232 0.00 0.00 +0.349 C BRANCH 36 37 ATOM 37 C LIG 1 -5.902 -2.064 -0.163 0.00 0.00 +0.343 C ATOM 38 O LIG 1 -5.156 -1.852 -1.106 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 -7.245 -1.887 -0.264 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 -7.748 -2.101 0.544 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 12