REMARK Name = BDB055441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.319 1.363 -0.033 0.00 0.00 -0.201 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.589 -0.050 0.034 0.00 0.00 +0.055 A ATOM 3 C LIG 1 2.576 -0.548 0.910 0.00 0.00 -0.020 A ATOM 4 C LIG 1 3.371 0.379 1.802 0.00 0.00 +0.046 C ATOM 5 C LIG 1 2.849 -1.942 0.921 0.00 0.00 -0.013 A ATOM 6 C LIG 1 2.107 -2.794 0.082 0.00 0.00 +0.009 A ATOM 7 C LIG 1 1.132 -2.287 -0.775 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.883 -0.918 -0.808 0.00 0.00 +0.025 A BRANCH 5 9 ATOM 9 C LIG 1 3.908 -2.529 1.757 0.00 0.00 -0.017 A ATOM 10 C LIG 1 3.658 -2.882 3.093 0.00 0.00 +0.010 A ATOM 11 C LIG 1 4.670 -3.430 3.885 0.00 0.00 +0.020 A ATOM 12 C LIG 1 5.940 -3.630 3.343 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 7.188 -4.299 4.320 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 6.203 -3.303 2.015 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.186 -2.758 1.226 0.00 0.00 +0.010 A ENDBRANCH 5 9 ENDBRANCH 1 2 BRANCH 1 16 ATOM 16 S LIG 1 0.027 1.977 0.900 0.00 0.00 +0.075 S ATOM 17 O LIG 1 -0.052 3.407 0.669 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.182 1.460 2.245 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 -1.437 1.246 0.136 0.00 0.00 +0.112 A ATOM 20 C LIG 1 -2.190 0.193 0.716 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -1.986 -0.248 2.153 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -3.175 -0.455 -0.084 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -3.914 -1.685 0.407 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -3.493 0.075 -1.351 0.00 0.00 +0.125 A ATOM 25 C LIG 1 -2.803 1.171 -1.869 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -1.785 1.760 -1.126 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 -4.447 -0.539 -2.120 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 -5.619 0.276 -2.286 0.00 0.00 +0.278 C ATOM 29 C LIG 1 -5.813 0.511 -3.783 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 -6.837 -0.451 -1.715 0.00 0.00 +0.346 C ATOM 31 O LIG 1 -6.873 -1.536 -1.156 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 -7.981 0.260 -1.854 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 -8.660 -0.313 -1.432 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 34 ATOM 34 C LIG 1 1.740 2.093 -1.250 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 2.863 3.074 -0.904 0.00 0.00 +0.180 C BRANCH 35 37 ATOM 36 C LIG 1 2.450 5.053 -2.140 0.00 0.00 +0.194 C ATOM 37 O LIG 1 3.228 3.867 -2.035 0.00 0.00 -0.381 OA ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 11