REMARK Name = BDB048010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.117 -1.462 -1.290 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -1.486 -1.282 -1.117 0.00 0.00 -0.332 N ATOM 3 C LIG 1 -2.089 -2.476 -0.745 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.083 -3.434 -0.649 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -1.415 -4.750 -0.271 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -2.749 -5.073 -0.003 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.742 -4.106 -0.107 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.432 -2.794 -0.478 0.00 0.00 +0.026 A ATOM 9 C LIG 1 0.136 -2.794 -0.983 0.00 0.00 +0.041 A ENDROOT BRANCH 1 11 ATOM 10 O LIG 1 0.629 0.769 -1.534 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 0.825 -0.427 -1.680 0.00 0.00 +0.280 C ATOM 12 N LIG 1 2.000 -0.934 -2.230 0.00 0.00 -0.180 N ATOM 13 H LIG 1 2.137 -1.926 -2.378 0.00 0.00 +0.177 HD BRANCH 12 14 ATOM 14 S LIG 1 3.232 -0.008 -2.836 0.00 0.00 +0.075 S ATOM 15 O LIG 1 2.693 0.976 -3.747 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 4.239 -0.952 -3.277 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 3.870 0.810 -1.396 0.00 0.00 +0.109 A ATOM 18 C LIG 1 3.462 2.113 -1.100 0.00 0.00 +0.029 A ATOM 19 C LIG 1 3.983 2.761 0.021 0.00 0.00 +0.014 A ATOM 20 C LIG 1 4.928 2.122 0.842 0.00 0.00 +0.055 A ATOM 21 C LIG 1 5.334 0.814 0.524 0.00 0.00 +0.014 A ATOM 22 C LIG 1 4.815 0.161 -0.596 0.00 0.00 +0.029 A BRANCH 20 23 ATOM 23 C LIG 1 5.474 2.816 2.068 0.00 0.00 +0.417 C ATOM 24 F LIG 1 4.738 2.547 3.181 0.00 0.00 -0.166 F ATOM 25 F LIG 1 5.497 4.173 1.951 0.00 0.00 -0.166 F ATOM 26 F LIG 1 6.751 2.446 2.365 0.00 0.00 -0.166 F ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -2.238 -0.051 -1.386 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -2.683 0.653 -0.124 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -4.042 0.948 0.071 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -4.471 1.611 1.224 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -3.552 2.000 2.208 0.00 0.00 +0.055 A ATOM 32 C LIG 1 -2.192 1.730 2.003 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -1.764 1.066 0.850 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -4.011 2.735 3.442 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -5.283 2.415 3.813 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.234 2.487 4.534 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -4.000 4.086 3.275 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 7