REMARK Name = BDB051083 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.588 -0.376 -0.895 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.928 -1.333 -0.875 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.692 -0.168 -0.427 0.00 0.00 +0.231 C ATOM 4 O LIG 1 1.107 0.929 -0.054 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.624 0.647 -0.725 0.00 0.00 +0.169 C BRANCH 5 8 ATOM 6 N LIG 1 -3.454 1.153 0.870 0.00 0.00 -0.307 N ATOM 7 H LIG 1 -3.814 1.760 0.146 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -2.385 0.325 0.587 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -2.043 -0.595 1.331 0.00 0.00 -0.274 OA BRANCH 6 11 ATOM 10 C LIG 1 -5.031 2.095 2.494 0.00 0.00 +0.033 C ATOM 11 C LIG 1 -4.376 0.825 1.950 0.00 0.00 +0.100 C BRANCH 11 12 ATOM 12 C LIG 1 -5.381 -0.212 1.470 0.00 0.00 -0.027 A ATOM 13 C LIG 1 -6.464 0.120 0.642 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -7.343 -0.866 0.186 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -7.150 -2.197 0.546 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -6.075 -2.547 1.357 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.195 -1.562 1.812 0.00 0.00 +0.005 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 5 8 BRANCH 5 18 ATOM 18 C LIG 1 -2.501 0.724 -1.971 0.00 0.00 +0.152 C BRANCH 18 19 ATOM 19 C LIG 1 -3.711 -0.161 -1.935 0.00 0.00 +0.307 C ATOM 20 O LIG 1 -4.844 0.205 -2.204 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.449 -1.431 -1.591 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 -4.334 -1.853 -1.513 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 3 23 ATOM 23 C LIG 1 1.552 -1.433 -0.367 0.00 0.00 +0.200 C BRANCH 23 24 ATOM 24 N LIG 1 2.952 -1.056 -0.439 0.00 0.00 -0.303 N ATOM 25 H LIG 1 3.219 -0.322 0.205 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.635 -1.134 -1.635 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.177 -1.682 -2.632 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.973 -0.476 -1.687 0.00 0.00 +0.039 A ATOM 29 C LIG 1 5.712 -0.189 -0.531 0.00 0.00 +0.038 A ATOM 30 C LIG 1 6.960 0.446 -0.619 0.00 0.00 +0.043 A ATOM 31 C LIG 1 7.484 0.732 -1.886 0.00 0.00 +0.026 A ATOM 32 C LIG 1 6.762 0.436 -3.042 0.00 0.00 +0.003 A ATOM 33 C LIG 1 5.508 -0.164 -2.943 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 N LIG 1 7.759 0.720 0.518 0.00 0.00 -0.327 N ATOM 35 H LIG 1 8.529 0.054 0.546 0.00 0.00 +0.169 HD BRANCH 34 36 ATOM 36 C LIG 1 7.276 0.877 1.779 0.00 0.00 +0.192 C ATOM 37 N LIG 1 7.766 0.206 2.762 0.00 0.00 -0.269 NA ATOM 38 H LIG 1 7.319 0.512 3.628 0.00 0.00 +0.190 HD BRANCH 36 39 ATOM 39 N LIG 1 6.327 1.821 1.943 0.00 0.00 -0.370 N ATOM 40 H LIG 1 5.844 2.128 1.108 0.00 0.00 +0.159 HD ATOM 41 H LIG 1 5.761 1.799 2.779 0.00 0.00 +0.159 HD ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 13