REMARK Name = BDB048033 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.021 1.809 -1.168 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -0.583 0.856 -1.980 0.00 0.00 -0.332 N ATOM 3 C LIG 1 -1.719 1.379 -2.580 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.837 2.702 -2.153 0.00 0.00 +0.004 A ATOM 5 C LIG 1 -2.911 3.489 -2.617 0.00 0.00 +0.055 A ATOM 6 C LIG 1 -3.837 2.916 -3.489 0.00 0.00 +0.118 A ATOM 7 C LIG 1 -3.718 1.598 -3.902 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -2.657 0.804 -3.457 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -0.750 2.958 -1.280 0.00 0.00 +0.041 A ENDROOT BRANCH 1 11 ATOM 10 O LIG 1 2.091 0.778 -0.666 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 1.228 1.595 -0.391 0.00 0.00 +0.280 C ATOM 12 N LIG 1 1.280 2.404 0.743 0.00 0.00 -0.180 N ATOM 13 H LIG 1 0.488 2.969 1.023 0.00 0.00 +0.177 HD BRANCH 12 14 ATOM 14 S LIG 1 2.513 2.406 1.845 0.00 0.00 +0.075 S ATOM 15 O LIG 1 2.074 3.281 2.914 0.00 0.00 -0.150 OA ATOM 16 O LIG 1 3.766 2.641 1.165 0.00 0.00 -0.150 OA BRANCH 14 17 ATOM 17 C LIG 1 2.500 0.749 2.485 0.00 0.00 +0.109 A ATOM 18 C LIG 1 3.429 -0.185 2.016 0.00 0.00 +0.041 A ATOM 19 C LIG 1 3.443 -1.486 2.543 0.00 0.00 +0.057 A ATOM 20 C LIG 1 2.514 -1.824 3.541 0.00 0.00 +0.012 A ATOM 21 C LIG 1 1.596 -0.882 4.014 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.591 0.410 3.490 0.00 0.00 +0.029 A BRANCH 19 23 ATOM 23 C LIG 1 4.410 -2.515 2.012 0.00 0.00 +0.417 C ATOM 24 F LIG 1 5.607 -1.987 1.638 0.00 0.00 -0.166 F ATOM 25 F LIG 1 3.923 -3.160 0.915 0.00 0.00 -0.166 F ATOM 26 F LIG 1 4.701 -3.492 2.917 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 14 17 ENDBRANCH 12 14 ENDBRANCH 1 11 BRANCH 6 27 ATOM 27 O LIG 1 -4.895 3.633 -3.965 0.00 0.00 -0.507 OA ATOM 28 H LIG 1 -4.845 4.536 -3.611 0.00 0.00 +0.292 HD ENDBRANCH 6 27 BRANCH 2 29 ATOM 29 C LIG 1 -0.113 -0.520 -2.163 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 -0.344 -1.385 -0.943 0.00 0.00 -0.027 A ATOM 31 C LIG 1 -1.585 -1.427 -0.286 0.00 0.00 +0.017 A ATOM 32 C LIG 1 -1.791 -2.260 0.827 0.00 0.00 +0.055 A ATOM 33 C LIG 1 -0.739 -3.075 1.268 0.00 0.00 +0.012 A ATOM 34 C LIG 1 0.489 -3.059 0.611 0.00 0.00 +0.001 A ATOM 35 C LIG 1 0.686 -2.219 -0.484 0.00 0.00 +0.005 A BRANCH 32 36 ATOM 36 C LIG 1 -3.114 -2.287 1.552 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -4.068 -1.501 0.979 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -3.650 -3.537 1.619 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.005 -1.858 2.841 0.00 0.00 -0.166 F ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8