REMARK Name = BDB044198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.016 -0.764 -1.319 0.00 0.00 -0.303 N ATOM 2 H LIG 1 0.146 0.012 -1.954 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.245 -0.977 -0.737 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.429 -1.914 0.040 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.158 -1.546 -0.954 0.00 0.00 +0.156 C ATOM 6 C LIG 1 1.186 -2.883 -1.685 0.00 0.00 +0.038 C BRANCH 5 9 ATOM 7 N LIG 1 3.591 -1.204 -0.804 0.00 0.00 -0.308 N ATOM 8 H LIG 1 3.530 -1.906 -0.076 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 2.403 -0.712 -1.309 0.00 0.00 +0.233 C ATOM 10 O LIG 1 2.334 0.298 -2.008 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 4.848 -0.450 -0.929 0.00 0.00 +0.104 C BRANCH 11 12 ATOM 12 C LIG 1 4.912 0.738 0.056 0.00 0.00 +0.028 C BRANCH 12 14 ATOM 13 C LIG 1 4.184 -0.438 2.223 0.00 0.00 +0.007 C ATOM 14 C LIG 1 5.235 0.432 1.536 0.00 0.00 -0.015 C ATOM 15 C LIG 1 5.379 1.753 2.302 0.00 0.00 +0.007 C ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 6.047 -1.420 -0.864 0.00 0.00 +0.160 C BRANCH 16 17 ATOM 17 O LIG 1 5.889 -2.450 -1.866 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 4.929 -2.569 -1.995 0.00 0.00 +0.210 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 C LIG 1 7.395 -0.745 -1.133 0.00 0.00 +0.189 C BRANCH 19 20 ATOM 20 O LIG 1 8.427 -1.731 -1.098 0.00 0.00 -0.392 OA ATOM 21 H LIG 1 8.083 -2.475 -1.633 0.00 0.00 +0.210 HD ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 11 16 ENDBRANCH 7 11 ENDBRANCH 5 9 ENDBRANCH 1 5 BRANCH 3 22 ATOM 22 C LIG 1 -2.374 -0.021 -1.198 0.00 0.00 +0.166 C BRANCH 22 23 ATOM 23 N LIG 1 -3.635 -0.426 -0.582 0.00 0.00 -0.269 N ATOM 24 H LIG 1 -4.135 -1.206 -0.982 0.00 0.00 +0.153 HD ATOM 25 C LIG 1 -3.933 -0.220 0.730 0.00 0.00 +0.401 C ATOM 26 O LIG 1 -3.302 0.483 1.501 0.00 0.00 -0.226 OA BRANCH 25 27 ATOM 27 O LIG 1 -5.045 -0.931 1.029 0.00 0.00 -0.445 OA BRANCH 27 28 ATOM 28 C LIG 1 -5.597 -0.910 2.369 0.00 0.00 +0.107 C ATOM 29 C LIG 1 -6.829 -1.825 2.297 0.00 0.00 +0.055 C ATOM 30 C LIG 1 -4.612 -1.494 3.388 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -6.058 0.499 2.760 0.00 0.00 +0.055 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C LIG 1 -2.007 1.466 -1.018 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 -3.029 2.409 -1.613 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -3.957 3.061 -0.791 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.909 3.921 -1.340 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.941 4.140 -2.716 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.021 3.498 -3.543 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.069 2.636 -2.996 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 22 32 ENDBRANCH 3 22 TORSDOF 15