REMARK Name = BDB030225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.715 -0.572 -2.108 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -1.438 -0.413 -3.080 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 -0.756 -0.463 -1.114 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -1.038 -0.265 0.066 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.671 -0.580 -1.521 0.00 0.00 +0.075 A ATOM 6 C LIG 1 1.065 -0.803 -2.840 0.00 0.00 +0.154 A ATOM 7 F LIG 1 0.144 -0.915 -3.812 0.00 0.00 -0.203 F ATOM 8 C LIG 1 2.416 -0.908 -3.162 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 2.904 -1.188 -4.790 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 3.391 -0.789 -2.170 0.00 0.00 +0.031 A ATOM 11 C LIG 1 3.029 -0.562 -0.833 0.00 0.00 -0.016 A ATOM 12 C LIG 1 1.659 -0.460 -0.527 0.00 0.00 +0.024 A BRANCH 11 13 ATOM 13 C LIG 1 4.052 -0.435 0.219 0.00 0.00 -0.018 A ATOM 14 C LIG 1 3.982 -1.204 1.395 0.00 0.00 +0.012 A ATOM 15 C LIG 1 4.956 -1.096 2.400 0.00 0.00 -0.050 A ATOM 16 C LIG 1 4.839 -1.904 3.658 0.00 0.00 +0.044 C ATOM 17 C LIG 1 6.005 -0.186 2.237 0.00 0.00 +0.003 A ATOM 18 C LIG 1 6.092 0.585 1.080 0.00 0.00 +0.001 A ATOM 19 C LIG 1 5.126 0.459 0.079 0.00 0.00 +0.008 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 20 ATOM 20 N LIG 1 -3.107 -0.104 -1.764 0.00 0.00 -0.112 NA ATOM 21 H LIG 1 -3.873 -0.757 -1.956 0.00 0.00 +0.171 HD BRANCH 20 22 ATOM 22 S LIG 1 -3.494 1.487 -2.185 0.00 0.00 +0.045 S ATOM 23 O LIG 1 -2.454 1.946 -3.084 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 -4.881 1.470 -2.597 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.337 2.357 -0.631 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 C LIG 1 -4.479 2.135 0.352 0.00 0.00 +0.039 C BRANCH 26 27 ATOM 27 C LIG 1 -4.463 0.756 1.010 0.00 0.00 +0.082 C BRANCH 27 29 ATOM 28 C LIG 1 -5.495 -0.581 2.725 0.00 0.00 +0.101 C ATOM 29 N LIG 1 -5.500 0.707 2.044 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 -6.415 0.859 1.620 0.00 0.00 +0.122 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 8