REMARK Name = BDB043420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.595 1.484 0.154 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.630 0.067 -0.156 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.516 0.687 -0.665 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.174 0.439 -1.589 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.999 0.264 1.003 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.413 -0.824 -1.148 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 5.778 -0.532 -0.570 0.00 0.00 +0.401 C ATOM 8 N LIG 1 4.637 -1.275 -0.496 0.00 0.00 -0.269 N ATOM 9 H LIG 1 4.538 -1.756 0.390 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 5.978 0.356 -1.382 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 6.619 -0.929 0.411 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 7.749 1.205 0.913 0.00 0.00 +0.055 C ATOM 13 C LIG 1 7.906 -0.285 0.589 0.00 0.00 +0.107 C ATOM 14 C LIG 1 8.811 -0.515 -0.626 0.00 0.00 +0.055 C ATOM 15 C LIG 1 8.530 -0.985 1.806 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 2.584 -1.993 -1.704 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 2.060 -2.970 -0.678 0.00 0.00 -0.045 A ATOM 18 C LIG 1 0.754 -2.851 -0.183 0.00 0.00 +0.004 A ATOM 19 C LIG 1 0.267 -3.766 0.750 0.00 0.00 +0.000 A ATOM 20 C LIG 1 1.078 -4.806 1.198 0.00 0.00 +0.000 A ATOM 21 C LIG 1 2.378 -4.933 0.715 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.867 -4.021 -0.220 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.829 1.102 -0.293 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -1.829 1.503 0.561 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -1.566 1.895 1.461 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.034 0.496 -1.345 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.258 1.224 0.377 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 -3.859 1.952 -0.848 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -3.839 3.495 -0.744 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -4.873 4.034 0.269 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -6.160 4.501 -0.405 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -5.902 5.635 -1.396 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -4.533 5.545 -2.072 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -4.038 4.106 -2.148 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -3.590 -0.301 0.451 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 O LIG 1 -4.777 -0.407 1.258 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -5.183 -1.284 1.109 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -3.800 -1.002 -0.906 0.00 0.00 +0.110 C BRANCH 38 39 ATOM 39 S LIG 1 -3.401 -2.790 -0.848 0.00 0.00 -0.082 S BRANCH 39 40 ATOM 40 C LIG 1 -4.821 -3.474 -0.162 0.00 0.00 +0.210 A ATOM 41 N LIG 1 -5.065 -4.811 -0.058 0.00 0.00 -0.211 N ATOM 42 N LIG 1 -6.295 -5.001 0.469 0.00 0.00 -0.043 NA ATOM 43 N LIG 1 -6.754 -3.782 0.719 0.00 0.00 -0.022 NA ATOM 44 N LIG 1 -5.846 -2.823 0.338 0.00 0.00 -0.102 NA BRANCH 41 45 ATOM 45 C LIG 1 -4.276 -5.948 -0.444 0.00 0.00 +0.243 C BRANCH 45 46 ATOM 46 C LIG 1 -3.572 -6.527 0.757 0.00 0.00 +0.232 C ATOM 47 O LIG 1 -2.445 -6.188 1.108 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 -4.264 -7.477 1.458 0.00 0.00 -0.328 N ATOM 49 H LIG 1 -5.280 -7.483 1.452 0.00 0.00 +0.145 HD ATOM 50 H LIG 1 -3.825 -7.810 2.310 0.00 0.00 +0.145 HD ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 51 ATOM 51 C LIG 1 0.819 2.993 -0.034 0.00 0.00 +0.086 C BRANCH 51 52 ATOM 52 C LIG 1 1.784 3.621 0.923 0.00 0.00 +0.038 A ATOM 53 N LIG 1 2.861 2.986 1.496 0.00 0.00 -0.348 N ATOM 54 H LIG 1 3.129 2.011 1.385 0.00 0.00 +0.166 HD ATOM 55 C LIG 1 3.514 3.897 2.277 0.00 0.00 +0.196 A ATOM 56 N LIG 1 2.923 5.068 2.251 0.00 0.00 -0.244 NA ATOM 57 C LIG 1 1.855 4.913 1.407 0.00 0.00 +0.133 A ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 20