REMARK Name = BDB043526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.581 0.323 -0.456 0.00 0.00 -0.288 N ATOM 2 C LIG 1 0.072 -0.981 0.052 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.378 -0.960 0.607 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.622 0.321 1.405 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.352 1.574 0.562 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -1.500 2.803 1.490 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.094 1.535 0.047 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.762 2.570 0.011 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.185 -2.094 -0.996 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.884 -3.275 -0.693 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.982 -4.304 -1.631 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.383 -4.162 -2.880 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.498 -5.432 -4.035 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.313 -2.999 -3.200 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.413 -1.970 -2.262 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -1.715 -2.195 1.439 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.116 -2.440 2.685 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.436 -3.589 3.410 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.691 -3.867 4.936 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.347 -4.513 2.908 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.944 -4.288 1.670 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.630 -3.138 0.941 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.975 0.305 -1.006 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 2.045 0.730 -2.465 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.952 2.170 -2.917 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.863 1.205 -3.283 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 3.013 1.018 -0.123 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 4.588 0.182 -0.186 0.00 0.00 -0.024 S ATOM 29 O LIG 1 5.055 0.205 -1.559 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.408 -1.090 0.493 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 7.103 0.482 0.834 0.00 0.00 +0.035 C ATOM 32 C LIG 1 5.740 1.196 0.815 0.00 0.00 +0.080 C ATOM 33 C LIG 1 5.224 1.331 2.253 0.00 0.00 +0.035 C ATOM 34 C LIG 1 5.912 2.587 0.190 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -2.265 1.723 -0.686 0.00 0.00 +0.071 C BRANCH 35 36 ATOM 36 C LIG 1 -3.752 1.767 -0.418 0.00 0.00 +0.042 A ATOM 37 N LIG 1 -4.254 2.932 0.054 0.00 0.00 -0.259 NA ATOM 38 C LIG 1 -5.589 3.003 0.282 0.00 0.00 +0.126 A ATOM 39 C LIG 1 -6.455 1.940 0.088 0.00 0.00 +0.077 A ATOM 40 C LIG 1 -5.933 0.749 -0.417 0.00 0.00 +0.018 A ATOM 41 C LIG 1 -4.564 0.664 -0.676 0.00 0.00 +0.024 A BRANCH 39 42 ATOM 42 C LIG 1 -7.886 2.134 0.377 0.00 0.00 +0.338 C ATOM 43 O LIG 1 -8.460 3.192 0.193 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 -8.485 1.041 0.892 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 -7.887 0.316 1.152 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11