REMARK Name = BDB044541 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.467 -0.147 0.746 0.00 0.00 -0.304 N ATOM 2 H LIG 1 -0.332 -0.770 0.647 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.153 1.188 0.586 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.873 2.081 1.034 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.064 1.477 -0.330 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -1.991 0.372 -0.662 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.476 0.523 -1.536 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -2.668 -0.349 0.297 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -2.245 -0.414 1.456 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.857 -1.241 -0.149 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -4.868 -1.172 0.910 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.572 -1.514 1.817 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.900 -0.290 1.048 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.500 -0.200 2.112 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.191 0.385 -0.085 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.385 1.204 -0.182 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -8.646 0.347 -0.023 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -7.359 1.770 -1.611 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.370 2.379 0.798 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.330 -1.090 -1.607 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.448 -1.988 -2.102 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -5.819 -3.182 -1.470 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.849 -3.973 -1.987 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.515 -3.591 -3.149 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.147 -2.418 -3.801 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.118 -1.627 -3.284 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 -1.761 2.792 0.057 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -2.490 2.744 1.351 0.00 0.00 +0.061 A ATOM 29 N LIG 1 -3.838 2.477 1.379 0.00 0.00 -0.241 NA ATOM 30 C LIG 1 -4.165 2.469 2.651 0.00 0.00 +0.196 A ATOM 31 N LIG 1 -3.091 2.744 3.447 0.00 0.00 -0.351 N ATOM 32 H LIG 1 -3.101 2.788 4.456 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -2.013 2.937 2.631 0.00 0.00 +0.107 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.562 -0.569 1.606 0.00 0.00 +0.146 C BRANCH 34 35 ATOM 35 C LIG 1 2.333 -1.748 0.994 0.00 0.00 +0.231 C ATOM 36 O LIG 1 3.179 -2.364 1.655 0.00 0.00 -0.289 OA BRANCH 35 37 ATOM 37 C LIG 1 2.147 -2.031 -0.494 0.00 0.00 +0.381 C ATOM 38 F LIG 1 0.846 -2.362 -0.778 0.00 0.00 -0.187 F ATOM 39 F LIG 1 2.869 -3.143 -0.863 0.00 0.00 -0.187 F BRANCH 37 42 ATOM 40 N LIG 1 4.009 -0.620 -1.293 0.00 0.00 -0.298 N ATOM 41 H LIG 1 4.583 -1.205 -0.690 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 2.636 -0.823 -1.322 0.00 0.00 +0.291 C ATOM 43 O LIG 1 1.883 -0.079 -1.951 0.00 0.00 -0.269 OA BRANCH 40 44 ATOM 44 C LIG 1 4.614 0.633 -1.776 0.00 0.00 +0.162 C BRANCH 44 45 ATOM 45 C LIG 1 6.065 0.352 -2.245 0.00 0.00 +0.234 C ATOM 46 N LIG 1 6.217 -0.895 -2.821 0.00 0.00 -0.308 N ATOM 47 H LIG 1 5.392 -1.466 -2.955 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 6.965 1.183 -2.222 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 7.464 -1.317 -3.433 0.00 0.00 +0.159 C BRANCH 49 50 ATOM 50 C LIG 1 8.451 -1.981 -2.496 0.00 0.00 +0.058 A ATOM 51 N LIG 1 9.734 -2.046 -2.937 0.00 0.00 -0.258 NA ATOM 52 C LIG 1 10.643 -2.654 -2.144 0.00 0.00 +0.111 A ATOM 53 C LIG 1 10.338 -3.229 -0.924 0.00 0.00 +0.020 A ATOM 54 C LIG 1 9.019 -3.183 -0.492 0.00 0.00 +0.003 A ATOM 55 C LIG 1 8.061 -2.558 -1.287 0.00 0.00 +0.025 A ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C LIG 1 4.464 1.753 -0.713 0.00 0.00 +0.015 C ATOM 57 C LIG 1 5.271 1.463 0.561 0.00 0.00 +0.010 C BRANCH 56 59 ATOM 58 C LIG 1 4.238 4.285 -0.441 0.00 0.00 +0.004 C ATOM 59 C LIG 1 4.787 3.146 -1.291 0.00 0.00 +0.002 C ENDBRANCH 56 59 ENDBRANCH 44 56 ENDBRANCH 40 44 ENDBRANCH 37 42 ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 60 ATOM 60 C LIG 1 1.028 -0.885 3.012 0.00 0.00 +0.033 C BRANCH 60 61 ATOM 61 C LIG 1 2.054 -0.741 4.156 0.00 0.00 -0.015 C ATOM 62 C LIG 1 2.538 0.702 4.323 0.00 0.00 +0.007 C ATOM 63 C LIG 1 1.427 -1.225 5.467 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 34 60 ENDBRANCH 1 34 TORSDOF 22