REMARK Name = BDB048030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.206 -0.691 -1.762 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -1.493 -0.450 -1.283 0.00 0.00 -0.332 N ATOM 3 C LIG 1 -2.295 -1.571 -1.463 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.496 -2.564 -2.024 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -2.054 -3.829 -2.299 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -3.401 -4.064 -2.010 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -4.188 -3.061 -1.457 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.652 -1.800 -1.177 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -0.204 -2.012 -2.197 0.00 0.00 +0.041 A ENDROOT BRANCH 1 11 ATOM 10 O LIG 1 0.907 1.288 -1.090 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 0.890 0.264 -1.755 0.00 0.00 +0.280 C ATOM 12 N LIG 1 1.960 -0.110 -2.565 0.00 0.00 -0.180 N ATOM 13 H LIG 1 1.935 -0.939 -3.143 0.00 0.00 +0.177 HD BRANCH 12 14 ATOM 14 S LIG 1 3.350 0.773 -2.754 0.00 0.00 +0.075 S ATOM 15 O LIG 1 4.187 -0.014 -3.636 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 3.018 2.142 -3.074 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 4.084 0.711 -1.136 0.00 0.00 +0.109 A ATOM 18 C LIG 1 3.878 1.763 -0.237 0.00 0.00 +0.041 A ATOM 19 C LIG 1 4.464 1.724 1.038 0.00 0.00 +0.057 A ATOM 20 C LIG 1 5.263 0.621 1.383 0.00 0.00 +0.012 A ATOM 21 C LIG 1 5.482 -0.416 0.473 0.00 0.00 +0.002 A ATOM 22 C LIG 1 4.897 -0.372 -0.792 0.00 0.00 +0.029 A BRANCH 19 23 ATOM 23 C LIG 1 4.213 2.842 2.022 0.00 0.00 +0.417 C ATOM 24 F LIG 1 5.026 2.792 3.115 0.00 0.00 -0.166 F ATOM 25 F LIG 1 4.401 4.076 1.476 0.00 0.00 -0.166 F ATOM 26 F LIG 1 2.939 2.831 2.504 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -1.999 0.818 -0.747 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -2.126 0.805 0.761 0.00 0.00 -0.027 A ATOM 29 C LIG 1 -3.389 0.926 1.366 0.00 0.00 +0.017 A ATOM 30 C LIG 1 -3.533 0.918 2.764 0.00 0.00 +0.055 A ATOM 31 C LIG 1 -2.386 0.817 3.563 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -1.128 0.708 2.977 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -0.999 0.702 1.588 0.00 0.00 +0.005 A BRANCH 30 34 ATOM 34 C LIG 1 -4.896 1.057 3.396 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -5.893 0.529 2.630 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -4.994 0.440 4.606 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -5.239 2.357 3.609 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 7