REMARK Name = BDB046363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.187 -0.062 -0.867 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.469 0.471 -1.117 0.00 0.00 -0.002 A ATOM 3 C LIG 1 1.321 0.456 -0.302 0.00 0.00 +0.124 A ATOM 4 C LIG 1 1.383 0.991 0.990 0.00 0.00 +0.049 A ATOM 5 C LIG 1 2.583 1.504 1.488 0.00 0.00 +0.050 A ATOM 6 C LIG 1 3.730 1.479 0.702 0.00 0.00 +0.129 A ATOM 7 C LIG 1 3.672 0.989 -0.603 0.00 0.00 +0.053 A BRANCH 2 8 ATOM 8 C LIG 1 2.458 -0.074 -2.529 0.00 0.00 +0.038 C BRANCH 8 10 ATOM 9 C LIG 1 2.232 -2.557 -1.982 0.00 0.00 +0.004 C ATOM 10 C LIG 1 3.068 -1.474 -2.649 0.00 0.00 +0.001 C ENDBRANCH 8 10 ENDBRANCH 2 8 BRANCH 6 11 ATOM 11 O LIG 1 4.874 2.020 1.242 0.00 0.00 -0.456 OA BRANCH 11 12 ATOM 12 C LIG 1 6.039 1.299 1.105 0.00 0.00 +0.129 A ATOM 13 C LIG 1 7.185 2.014 0.750 0.00 0.00 +0.051 A ATOM 14 C LIG 1 8.423 1.364 0.619 0.00 0.00 -0.029 A ATOM 15 C LIG 1 9.636 2.157 0.222 0.00 0.00 +0.045 C ATOM 16 C LIG 1 8.486 -0.016 0.869 0.00 0.00 +0.044 A ATOM 17 CL LIG 1 9.969 -0.892 0.731 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 7.342 -0.726 1.247 0.00 0.00 +0.024 A ATOM 19 C LIG 1 6.118 -0.068 1.374 0.00 0.00 +0.048 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 -0.848 -0.539 -0.005 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 -1.961 0.501 0.088 0.00 0.00 +0.082 C BRANCH 21 22 ATOM 22 C LIG 1 -3.069 0.077 1.046 0.00 0.00 +0.232 C BRANCH 22 23 ATOM 23 O LIG 1 -3.599 -1.196 0.660 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 -4.783 -1.093 -0.018 0.00 0.00 +0.121 A ATOM 25 C LIG 1 -5.945 -0.642 0.611 0.00 0.00 +0.054 A ATOM 26 C LIG 1 -7.157 -0.575 -0.093 0.00 0.00 -0.003 A ATOM 27 C LIG 1 -7.170 -0.994 -1.435 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -6.009 -1.474 -2.050 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -4.815 -1.531 -1.337 0.00 0.00 +0.045 A BRANCH 26 30 ATOM 30 C LIG 1 -8.373 -0.090 0.571 0.00 0.00 +0.084 A ATOM 31 C LIG 1 -8.518 0.956 1.401 0.00 0.00 +0.208 A ATOM 32 N LIG 1 -9.786 1.140 1.859 0.00 0.00 -0.287 N ATOM 33 H LIG 1 -10.084 1.864 2.493 0.00 0.00 +0.172 HD ATOM 34 C LIG 1 -10.716 0.232 1.412 0.00 0.00 +0.291 A ATOM 35 O LIG 1 -11.900 0.209 1.697 0.00 0.00 -0.260 OA ATOM 36 S LIG 1 -9.901 -0.909 0.341 0.00 0.00 -0.023 S BRANCH 31 37 ATOM 37 O LIG 1 -7.548 1.819 1.802 0.00 0.00 -0.493 OA ATOM 38 H LIG 1 -7.975 2.519 2.320 0.00 0.00 +0.294 HD ENDBRANCH 31 37 ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12