REMARK Name = BDB043427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.277 -0.858 1.071 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.157 0.031 1.550 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.558 -1.119 0.635 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.817 -1.900 -0.282 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.677 -0.368 1.393 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.935 -0.694 0.709 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.832 -1.315 -0.088 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.044 0.110 0.835 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -5.039 1.071 1.606 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.337 -0.334 0.103 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -7.195 0.845 -0.021 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -7.625 1.194 0.823 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.953 1.839 -0.921 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.182 1.765 -1.862 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.704 2.912 -0.584 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.655 4.124 -1.380 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -6.247 4.724 -1.409 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.590 5.105 -0.659 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.205 3.875 -2.789 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.137 -1.136 -1.196 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -7.433 -1.631 -1.802 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -8.091 -2.748 -1.269 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -9.290 -3.195 -1.826 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -9.844 -2.531 -2.919 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.198 -1.419 -3.457 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.998 -0.972 -2.902 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.742 -0.790 2.874 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -1.673 -0.180 3.719 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -0.762 -0.921 4.433 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -0.719 -1.931 4.490 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 0.086 -0.049 5.050 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -0.236 1.197 4.795 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -1.341 1.131 3.988 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.935 -1.282 0.354 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.014 -2.804 0.116 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 0.697 -3.690 1.347 0.00 0.00 -0.009 C ATOM 37 C LIG 1 1.595 -3.413 2.564 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.028 -3.899 2.363 0.00 0.00 +0.000 C ATOM 39 C LIG 1 3.064 -5.380 2.007 0.00 0.00 +0.000 C ATOM 40 C LIG 1 2.192 -5.697 0.796 0.00 0.00 +0.000 C ATOM 41 C LIG 1 0.764 -5.183 0.973 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 1.097 -0.427 -0.936 0.00 0.00 +0.145 C BRANCH 42 43 ATOM 43 O LIG 1 1.055 0.955 -0.531 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 1.638 1.480 -1.114 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 2.331 -0.738 -1.808 0.00 0.00 +0.110 C BRANCH 45 46 ATOM 46 S LIG 1 3.947 -0.641 -0.962 0.00 0.00 -0.082 S BRANCH 46 48 ATOM 47 N LIG 1 5.483 1.611 -0.688 0.00 0.00 -0.211 N ATOM 48 C LIG 1 4.293 1.047 -1.045 0.00 0.00 +0.210 A ATOM 49 N LIG 1 3.472 2.007 -1.409 0.00 0.00 -0.102 NA ATOM 50 N LIG 1 4.162 3.182 -1.238 0.00 0.00 -0.022 NA ATOM 51 N LIG 1 5.386 2.953 -0.785 0.00 0.00 -0.043 NA BRANCH 47 52 ATOM 52 C LIG 1 6.712 1.013 -0.235 0.00 0.00 +0.243 C BRANCH 52 58 ATOM 53 C LIG 1 12.508 2.837 -0.213 0.00 0.00 +0.105 C ATOM 54 N LIG 1 11.522 2.964 -1.282 0.00 0.00 -0.302 NA ATOM 55 C LIG 1 10.287 3.626 -0.824 0.00 0.00 +0.103 C ATOM 56 C LIG 1 9.160 2.677 -0.375 0.00 0.00 +0.123 C ATOM 57 N LIG 1 8.846 1.641 -1.366 0.00 0.00 -0.298 N ATOM 58 C LIG 1 7.682 0.891 -1.391 0.00 0.00 +0.237 C ATOM 59 O LIG 1 7.426 0.121 -2.322 0.00 0.00 -0.274 OA ATOM 60 C LIG 1 9.829 1.474 -2.443 0.00 0.00 +0.123 C ATOM 61 C LIG 1 11.264 1.651 -1.912 0.00 0.00 +0.103 C ENDBRANCH 52 58 ENDBRANCH 47 52 ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 20