REMARK Name = BDB029188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.079 0.888 -1.810 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.886 0.461 -0.524 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.102 0.505 0.124 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.146 0.121 1.519 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -1.902 -0.295 2.012 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -0.757 -0.279 1.227 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -1.828 -0.699 3.398 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.162 0.171 2.204 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.077 0.965 -0.804 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -0.688 0.080 -0.019 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.404 1.202 -1.993 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.507 1.167 -0.660 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.308 0.169 -0.094 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.689 0.362 0.054 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -8.283 1.548 -0.401 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -7.479 2.549 -0.958 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -8.155 4.039 -1.517 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -6.101 2.361 -1.087 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -8.466 -0.729 0.696 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.130 -1.903 0.626 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -9.583 -0.354 1.400 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -9.594 0.565 1.833 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -9.972 -1.100 1.969 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -9.639 1.755 -0.338 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -10.083 0.899 -0.178 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.026 1.032 -2.805 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.566 -0.859 -3.295 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.526 -1.866 -3.420 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.682 -0.308 -3.426 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -1.540 -0.981 -4.007 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 3.714 -0.703 -1.395 0.00 0.00 +0.126 A ATOM 32 N LIG 1 4.181 0.525 -1.661 0.00 0.00 -0.203 NA ATOM 33 C LIG 1 3.479 1.303 -2.515 0.00 0.00 +0.235 A ATOM 34 F LIG 1 4.022 2.496 -2.809 0.00 0.00 -0.182 F ATOM 35 C LIG 1 2.284 0.936 -3.117 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 1.624 1.945 -4.355 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 1.761 -0.314 -2.786 0.00 0.00 +0.060 A ATOM 38 C LIG 1 2.513 -1.148 -1.954 0.00 0.00 +0.068 A BRANCH 31 43 ATOM 39 N LIG 1 5.489 -0.578 2.071 0.00 0.00 -0.299 NA ATOM 40 C LIG 1 6.159 -0.300 0.770 0.00 0.00 +0.106 C ATOM 41 C LIG 1 5.873 -1.341 -0.347 0.00 0.00 +0.086 C ATOM 42 C LIG 1 6.658 -1.071 -1.633 0.00 0.00 +0.029 C ATOM 43 N LIG 1 4.414 -1.571 -0.538 0.00 0.00 -0.310 N ATOM 44 C LIG 1 3.673 -1.710 0.749 0.00 0.00 +0.122 C ATOM 45 C LIG 1 4.607 -1.758 1.981 0.00 0.00 +0.103 C BRANCH 39 47 ATOM 46 C LIG 1 7.074 0.636 3.545 0.00 0.00 +0.020 C ATOM 47 C LIG 1 6.436 -0.702 3.184 0.00 0.00 +0.081 C ENDBRANCH 39 47 ENDBRANCH 31 43 ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8