REMARK Name = BDB028891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.242 3.914 -3.224 0.00 0.00 +0.153 C ATOM 2 N LIG 1 4.604 3.417 -2.024 0.00 0.00 -0.302 N ATOM 3 C LIG 1 5.225 2.358 -1.350 0.00 0.00 +0.263 A ATOM 4 O LIG 1 6.277 1.842 -1.718 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 4.501 1.937 -0.168 0.00 0.00 +0.091 A ATOM 6 C LIG 1 4.705 0.925 0.811 0.00 0.00 +0.014 A ATOM 7 C LIG 1 3.640 1.016 1.694 0.00 0.00 +0.097 A ATOM 8 N LIG 1 2.816 2.034 1.279 0.00 0.00 -0.322 N ATOM 9 C LIG 1 3.330 2.595 0.143 0.00 0.00 +0.149 A ATOM 10 N LIG 1 2.742 3.612 -0.529 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.414 3.978 -1.581 0.00 0.00 +0.204 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 5.769 -0.052 0.964 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.467 -1.402 1.194 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.483 -2.364 1.343 0.00 0.00 +0.080 A ATOM 15 C LIG 1 7.820 -1.953 1.259 0.00 0.00 +0.147 A ATOM 16 C LIG 1 8.120 -0.603 1.033 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 9.767 -0.084 0.936 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 7.107 0.343 0.887 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 6.044 -3.771 1.583 0.00 0.00 +0.245 C ATOM 20 O LIG 1 4.858 -4.070 1.668 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 7.005 -4.729 1.710 0.00 0.00 -0.325 N ATOM 22 H LIG 1 7.990 -4.493 1.652 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 6.724 -5.684 1.879 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 8.848 -2.857 1.398 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 9.684 -2.358 1.292 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 1.608 2.471 1.954 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 0.365 1.836 1.363 0.00 0.00 +0.237 C ATOM 28 N LIG 1 0.036 2.314 0.104 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.721 2.928 -0.343 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 -0.267 0.998 2.003 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -1.082 1.956 -0.695 0.00 0.00 +0.057 A ATOM 32 C LIG 1 -1.178 2.463 -1.992 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 0.007 3.513 -2.670 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 -2.276 2.106 -2.754 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -3.266 1.292 -2.324 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 -3.187 0.788 -1.073 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -2.111 1.124 -0.242 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 -4.215 -0.045 -0.604 0.00 0.00 -0.315 N ATOM 39 C LIG 1 -3.756 -1.255 0.093 0.00 0.00 +0.107 C ATOM 40 C LIG 1 -4.801 -2.374 0.037 0.00 0.00 +0.026 C ATOM 41 C LIG 1 -6.242 -1.867 0.273 0.00 0.00 -0.022 C ATOM 42 C LIG 1 -7.223 -3.051 0.093 0.00 0.00 +0.035 C ATOM 43 C LIG 1 -8.632 -2.712 0.568 0.00 0.00 +0.160 C ATOM 44 O LIG 1 -8.613 -2.311 1.935 0.00 0.00 -0.380 OA ATOM 45 C LIG 1 -7.843 -1.127 2.134 0.00 0.00 +0.160 C ATOM 46 C LIG 1 -6.388 -1.346 1.728 0.00 0.00 +0.035 C ATOM 47 C LIG 1 -6.562 -0.735 -0.748 0.00 0.00 +0.026 C ATOM 48 C LIG 1 -5.340 -0.217 -1.521 0.00 0.00 +0.107 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 7