REMARK Name = BDB043441 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.195 -0.548 1.165 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.236 -1.305 0.214 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.885 -1.844 0.810 0.00 0.00 -0.304 N ATOM 4 H LIG 1 0.733 -2.174 1.762 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.454 -1.343 -1.000 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 1.921 -2.582 0.070 0.00 0.00 +0.146 C BRANCH 6 7 ATOM 7 C LIG 1 2.771 -1.632 -0.790 0.00 0.00 +0.231 C ATOM 8 O LIG 1 2.281 -0.824 -1.588 0.00 0.00 -0.289 OA BRANCH 7 9 ATOM 9 C LIG 1 4.277 -1.707 -0.603 0.00 0.00 +0.381 C ATOM 10 F LIG 1 4.657 -2.792 0.143 0.00 0.00 -0.187 F ATOM 11 F LIG 1 4.901 -1.900 -1.815 0.00 0.00 -0.187 F BRANCH 9 12 ATOM 12 C LIG 1 4.767 -0.396 0.043 0.00 0.00 +0.290 C ATOM 13 N LIG 1 5.589 0.366 -0.773 0.00 0.00 -0.309 N ATOM 14 H LIG 1 5.816 0.003 -1.696 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 4.454 -0.048 1.181 0.00 0.00 -0.269 OA BRANCH 13 16 ATOM 16 C LIG 1 6.027 1.704 -0.420 0.00 0.00 +0.119 C BRANCH 16 17 ATOM 17 C LIG 1 7.207 1.718 0.572 0.00 0.00 +0.103 C BRANCH 17 18 ATOM 18 N LIG 1 7.856 3.035 0.699 0.00 0.00 -0.297 NA ATOM 19 C LIG 1 6.914 4.098 1.107 0.00 0.00 +0.112 C ATOM 20 C LIG 1 7.657 5.320 1.670 0.00 0.00 +0.175 C ATOM 21 O LIG 1 8.363 5.030 2.881 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 8.772 3.661 2.980 0.00 0.00 +0.175 C ATOM 23 C LIG 1 9.018 2.991 1.616 0.00 0.00 +0.112 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 24 ATOM 24 C LIG 1 1.345 -3.765 -0.733 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 C LIG 1 2.385 -4.857 -1.075 0.00 0.00 -0.009 C ATOM 26 C LIG 1 3.006 -4.663 -2.461 0.00 0.00 +0.003 C ATOM 27 C LIG 1 4.136 -5.665 -2.722 0.00 0.00 +0.000 C ATOM 28 C LIG 1 3.981 -6.978 -1.953 0.00 0.00 +0.000 C ATOM 29 C LIG 1 2.520 -7.347 -1.747 0.00 0.00 +0.000 C ATOM 30 C LIG 1 1.741 -6.259 -1.001 0.00 0.00 +0.003 C ENDBRANCH 24 25 ENDBRANCH 6 24 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 N LIG 1 -2.291 -0.037 0.335 0.00 0.00 -0.302 N ATOM 32 H LIG 1 -2.238 -0.287 -0.648 0.00 0.00 +0.150 HD ATOM 33 C LIG 1 -3.051 1.034 0.735 0.00 0.00 +0.233 C ATOM 34 O LIG 1 -2.974 1.526 1.861 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -4.007 1.604 -0.319 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 -5.221 2.077 0.415 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 -4.933 2.421 1.340 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 -6.412 0.919 0.616 0.00 0.00 +0.098 S ATOM 39 O LIG 1 -6.589 0.222 -0.637 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 -6.119 0.219 1.845 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 -7.721 1.936 0.854 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 -8.092 2.832 -0.286 0.00 0.00 +0.138 C ATOM 43 C LIG 1 -7.798 4.298 0.063 0.00 0.00 +0.177 C ATOM 44 O LIG 1 -8.515 4.771 1.218 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -8.878 3.724 2.127 0.00 0.00 +0.177 C ATOM 46 C LIG 1 -7.838 2.593 2.184 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -3.320 2.788 -1.014 0.00 0.00 +0.065 C BRANCH 47 48 ATOM 48 C LIG 1 -4.215 3.546 -1.971 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -4.511 4.897 -1.741 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -5.351 5.600 -2.608 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -5.902 4.960 -3.717 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -5.607 3.619 -3.961 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -4.764 2.916 -3.097 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 54 ATOM 54 C LIG 1 -1.686 -1.355 2.370 0.00 0.00 +0.087 C BRANCH 54 58 ATOM 55 C LIG 1 -1.496 -4.918 1.954 0.00 0.00 +0.156 A ATOM 56 S LIG 1 -3.055 -4.941 1.226 0.00 0.00 -0.061 S ATOM 57 C LIG 1 -3.181 -3.249 1.465 0.00 0.00 +0.071 A ATOM 58 C LIG 1 -2.021 -2.773 2.048 0.00 0.00 +0.053 A ATOM 59 N LIG 1 -1.058 -3.737 2.308 0.00 0.00 -0.230 NA BRANCH 55 60 ATOM 60 N LIG 1 -0.788 -6.049 2.127 0.00 0.00 -0.338 N ATOM 61 H LIG 1 -1.315 -6.916 2.110 0.00 0.00 +0.144 HD ATOM 62 H LIG 1 -0.100 -6.013 2.873 0.00 0.00 +0.144 HD ENDBRANCH 55 60 ENDBRANCH 54 58 ENDBRANCH 1 54 TORSDOF 20