REMARK Name = BDB052085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.919 0.759 0.078 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -2.407 -0.497 -0.260 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -1.086 -1.518 -0.689 0.00 0.00 -0.071 S ATOM 4 C LIG 1 0.015 -0.247 -0.342 0.00 0.00 +0.090 A ATOM 5 N LIG 1 -0.536 0.886 0.037 0.00 0.00 -0.243 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.265 4.112 1.318 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -3.101 3.757 2.002 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.337 2.662 1.589 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -2.732 1.898 0.485 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -3.889 2.269 -0.212 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -4.654 3.366 0.205 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -6.126 5.585 1.180 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -4.920 5.198 1.828 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -3.765 -1.049 -0.258 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -4.530 -1.028 0.916 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -5.832 -1.537 0.928 0.00 0.00 +0.013 A ATOM 17 C LIG 1 -6.393 -2.085 -0.234 0.00 0.00 +0.055 A ATOM 18 C LIG 1 -5.630 -2.099 -1.411 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -4.328 -1.589 -1.421 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 -7.808 -2.613 -0.230 0.00 0.00 +0.417 C ATOM 21 F LIG 1 -8.715 -1.657 -0.571 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -7.997 -3.639 -1.106 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -8.200 -3.086 0.986 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 24 ATOM 24 C LIG 1 1.490 -0.453 -0.501 0.00 0.00 +0.137 C BRANCH 24 25 ATOM 25 S LIG 1 2.211 -1.239 0.983 0.00 0.00 -0.118 S BRANCH 25 26 ATOM 26 C LIG 1 3.912 -1.330 0.464 0.00 0.00 +0.009 A ATOM 27 C LIG 1 4.679 -0.175 0.297 0.00 0.00 +0.021 A ATOM 28 C LIG 1 6.024 -0.256 -0.103 0.00 0.00 -0.008 A ATOM 29 C LIG 1 6.824 1.007 -0.271 0.00 0.00 +0.047 C ATOM 30 C LIG 1 6.604 -1.516 -0.334 0.00 0.00 +0.124 A ATOM 31 C LIG 1 5.837 -2.670 -0.153 0.00 0.00 +0.047 A ATOM 32 C LIG 1 4.500 -2.576 0.248 0.00 0.00 +0.018 A BRANCH 30 33 ATOM 33 O LIG 1 7.919 -1.502 -0.719 0.00 0.00 -0.481 OA BRANCH 33 34 ATOM 34 C LIG 1 8.522 -2.762 -1.030 0.00 0.00 +0.349 C BRANCH 34 35 ATOM 35 C LIG 1 9.956 -2.515 -1.470 0.00 0.00 +0.343 C ATOM 36 O LIG 1 10.714 -3.396 -1.849 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 10.325 -1.213 -1.396 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 9.566 -0.678 -1.074 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 11