REMARK Name = BDB028883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.956 1.781 1.818 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.361 2.418 0.679 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.555 1.861 0.276 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.169 2.365 -0.935 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.431 3.391 -1.538 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.230 3.843 -1.008 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.953 3.967 -2.758 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.224 1.928 -1.385 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.893 0.840 1.206 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.660 3.401 0.072 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.883 0.823 2.156 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.029 -0.061 1.252 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -4.832 -1.441 1.385 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -5.930 -2.312 1.431 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -7.229 -1.810 1.344 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -7.423 -0.431 1.215 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -9.020 0.217 1.103 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -6.333 0.440 1.168 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -5.673 -3.756 1.602 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -6.144 -4.403 2.525 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -4.842 -4.321 0.673 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -4.641 -3.860 -0.204 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -4.769 -5.330 0.702 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.298 -2.665 1.347 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -9.113 -2.130 1.346 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.711 2.038 2.526 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.358 0.477 0.949 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.587 0.122 0.832 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.541 1.546 1.810 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.632 2.046 2.085 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.576 -0.540 -0.691 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.145 -1.571 -1.453 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 1.838 -1.915 -1.407 0.00 0.00 +0.134 A ATOM 34 C LIG 1 0.900 -1.269 -0.627 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.744 -1.796 -0.648 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.323 -0.193 0.156 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.672 0.170 0.105 0.00 0.00 +0.068 A BRANCH 31 44 ATOM 38 C LIG 1 6.744 -1.626 1.388 0.00 0.00 +0.039 C ATOM 39 C LIG 1 6.957 -0.288 0.681 0.00 0.00 +0.133 C ATOM 40 O LIG 1 7.816 -0.507 -0.450 0.00 0.00 -0.371 OA ATOM 41 C LIG 1 7.175 -0.332 -1.724 0.00 0.00 +0.133 C ATOM 42 C LIG 1 8.050 -1.007 -2.771 0.00 0.00 +0.039 C ATOM 43 C LIG 1 5.745 -0.907 -1.740 0.00 0.00 +0.137 C ATOM 44 N LIG 1 4.913 -0.194 -0.761 0.00 0.00 -0.310 N ATOM 45 C LIG 1 5.619 0.426 0.367 0.00 0.00 +0.137 C ENDBRANCH 31 44 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7