REMARK Name = BDB048022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.087 0.812 -1.452 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -1.258 0.477 -1.316 0.00 0.00 -0.332 N ATOM 3 C LIG 1 -2.063 1.535 -1.718 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.219 2.580 -2.086 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -1.776 3.797 -2.527 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -3.165 3.933 -2.595 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.994 2.879 -2.230 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.461 1.664 -1.787 0.00 0.00 +0.026 A ATOM 9 C LIG 1 0.111 2.123 -1.912 0.00 0.00 +0.041 A ENDROOT BRANCH 1 11 ATOM 10 O LIG 1 1.146 -1.007 -0.371 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 1.205 -0.057 -1.134 0.00 0.00 +0.280 C ATOM 12 N LIG 1 2.392 0.319 -1.763 0.00 0.00 -0.180 N ATOM 13 H LIG 1 2.437 1.088 -2.419 0.00 0.00 +0.177 HD BRANCH 12 14 ATOM 14 S LIG 1 3.783 -0.586 -1.719 0.00 0.00 +0.075 S ATOM 15 O LIG 1 4.771 0.187 -2.439 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 3.431 -1.927 -2.114 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 4.281 -0.565 -0.008 0.00 0.00 +0.120 A ATOM 18 C LIG 1 4.894 -1.678 0.595 0.00 0.00 +0.081 A ATOM 19 C LIG 1 5.197 -1.601 1.970 0.00 0.00 +0.014 A ATOM 20 C LIG 1 4.928 -0.447 2.709 0.00 0.00 +0.001 A ATOM 21 C LIG 1 4.355 0.658 2.089 0.00 0.00 +0.002 A ATOM 22 C LIG 1 4.032 0.604 0.735 0.00 0.00 +0.029 A BRANCH 18 23 ATOM 23 C LIG 1 5.262 -2.934 -0.160 0.00 0.00 +0.419 C ATOM 24 F LIG 1 4.211 -3.767 -0.364 0.00 0.00 -0.166 F ATOM 25 F LIG 1 6.184 -3.687 0.515 0.00 0.00 -0.166 F ATOM 26 F LIG 1 5.838 -2.688 -1.366 0.00 0.00 -0.166 F ENDBRANCH 18 23 ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -1.788 -0.831 -0.916 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -2.355 -0.830 0.486 0.00 0.00 -0.027 A ATOM 29 C LIG 1 -3.701 -1.171 0.702 0.00 0.00 +0.017 A ATOM 30 C LIG 1 -4.251 -1.193 1.996 0.00 0.00 +0.055 A ATOM 31 C LIG 1 -3.433 -0.862 3.085 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -2.093 -0.538 2.886 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -1.557 -0.527 1.597 0.00 0.00 +0.005 A BRANCH 30 34 ATOM 34 C LIG 1 -5.707 -1.530 2.201 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -5.978 -2.027 3.440 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.516 -0.445 2.047 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.165 -2.463 1.319 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 7