REMARK Name = BDB009943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.575 -1.358 0.442 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.415 -0.731 0.011 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.625 -1.156 0.812 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.035 -2.067 1.670 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.696 -2.765 2.602 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.008 -2.498 2.605 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.666 -1.623 1.809 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.992 -0.906 0.893 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.304 -2.177 1.440 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.463 -1.013 -1.270 0.00 0.00 +0.105 A ATOM 11 C LIG 1 4.806 0.140 -0.832 0.00 0.00 +0.029 A ATOM 12 C LIG 1 3.533 0.035 -0.265 0.00 0.00 +0.013 A ATOM 13 C LIG 1 2.905 -1.214 -0.151 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.583 -2.361 -0.590 0.00 0.00 +0.013 A ATOM 15 C LIG 1 4.854 -2.265 -1.160 0.00 0.00 +0.029 A BRANCH 10 16 ATOM 16 S LIG 1 7.076 -0.892 -2.004 0.00 0.00 +0.058 S ATOM 17 O LIG 1 7.351 0.504 -2.257 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 7.156 -1.888 -3.050 0.00 0.00 -0.153 OA BRANCH 16 20 ATOM 19 C LIG 1 8.107 -0.703 0.501 0.00 0.00 +0.127 C ATOM 20 N LIG 1 8.077 -1.410 -0.768 0.00 0.00 -0.193 NA ATOM 21 H LIG 1 8.328 -2.396 -0.800 0.00 0.00 +0.148 HD ENDBRANCH 16 20 ENDBRANCH 10 16 ENDBRANCH 1 13 BRANCH 6 22 ATOM 22 C LIG 1 -2.829 -3.256 3.616 0.00 0.00 +0.375 C ATOM 23 O LIG 1 -2.428 -4.088 4.413 0.00 0.00 -0.242 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.145 -2.936 3.590 0.00 0.00 -0.475 OA ATOM 25 H LIG 1 -4.535 -3.503 4.286 0.00 0.00 +0.296 HD ENDBRANCH 22 24 ENDBRANCH 6 22 BRANCH 8 26 ATOM 26 N LIG 1 -2.637 0.016 0.084 0.00 0.00 -0.324 N ATOM 27 H LIG 1 -2.069 0.839 -0.082 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 -4.052 0.366 0.275 0.00 0.00 +0.072 C ATOM 29 C LIG 1 -4.296 1.053 1.617 0.00 0.00 +0.028 C BRANCH 28 30 ATOM 30 C LIG 1 -5.012 -0.804 0.064 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -6.486 -0.436 -0.277 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -6.497 -1.657 -1.218 0.00 0.00 +0.001 C ATOM 33 C LIG 1 -4.968 -1.494 -1.329 0.00 0.00 +0.005 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 8 26 BRANCH 2 34 ATOM 34 C LIG 1 0.287 0.090 -1.187 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 0.199 1.581 -0.930 0.00 0.00 -0.028 A ATOM 36 C LIG 1 0.401 2.178 0.324 0.00 0.00 +0.006 A ATOM 37 C LIG 1 0.295 3.564 0.482 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.015 4.388 -0.607 0.00 0.00 +0.055 A ATOM 39 C LIG 1 -0.202 3.799 -1.864 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -0.098 2.414 -2.021 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -0.105 5.886 -0.437 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -0.948 6.475 -1.330 0.00 0.00 -0.166 F ATOM 43 F LIG 1 1.100 6.497 -0.598 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -0.553 6.255 0.795 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 11