REMARK Name = BDB029166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.955 1.544 -1.229 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.292 1.665 0.090 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.469 0.982 0.298 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.007 0.944 1.642 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.213 1.627 2.571 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.038 2.270 2.204 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.655 1.645 3.948 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.054 0.372 1.927 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.872 0.421 -0.945 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.542 2.321 1.004 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.915 0.801 -1.874 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -6.020 -0.400 -1.290 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.867 -1.600 -1.994 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -4.648 -2.025 -2.365 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.976 -2.372 -2.320 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -6.822 -3.515 -3.008 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -8.259 -1.969 -1.958 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -8.432 -0.779 -1.249 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -7.311 0.003 -0.916 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -9.776 -0.335 -0.810 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -10.581 -1.085 -0.279 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -10.070 0.985 -1.024 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.524 1.568 -1.641 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -11.023 1.264 -0.827 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -9.328 -2.731 -2.344 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -8.991 -3.558 -2.736 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.745 2.072 -1.840 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.586 0.073 -0.977 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.526 -0.283 -0.829 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.454 1.373 -1.430 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.619 1.960 -1.581 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 2.755 -1.474 -0.250 0.00 0.00 +0.123 A ATOM 33 N LIG 1 2.368 -2.657 0.281 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 1.046 -2.913 0.400 0.00 0.00 +0.134 A ATOM 35 C LIG 1 0.053 -2.039 0.004 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -1.604 -2.470 0.220 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 0.434 -0.820 -0.560 0.00 0.00 +0.057 A ATOM 38 C LIG 1 1.799 -0.553 -0.694 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 4.458 0.297 1.589 0.00 0.00 +0.029 C ATOM 40 C LIG 1 4.608 0.122 0.072 0.00 0.00 +0.086 C ATOM 41 N LIG 1 4.122 -1.208 -0.388 0.00 0.00 -0.310 N ATOM 42 C LIG 1 5.004 -2.333 -0.018 0.00 0.00 +0.122 C ATOM 43 C LIG 1 6.466 -2.052 -0.436 0.00 0.00 +0.104 C ATOM 44 N LIG 1 6.988 -0.770 0.091 0.00 0.00 -0.292 NA ATOM 45 C LIG 1 6.089 0.318 -0.368 0.00 0.00 +0.107 C BRANCH 44 46 ATOM 46 C LIG 1 8.366 -0.555 -0.383 0.00 0.00 +0.158 C BRANCH 46 47 ATOM 47 C LIG 1 9.029 0.588 0.308 0.00 0.00 +0.119 A ATOM 48 O LIG 1 9.479 1.606 -0.482 0.00 0.00 -0.467 OA ATOM 49 C LIG 1 10.039 2.528 0.342 0.00 0.00 +0.195 A ATOM 50 C LIG 1 9.957 2.119 1.652 0.00 0.00 +0.041 A ATOM 51 C LIG 1 9.305 0.864 1.632 0.00 0.00 +0.046 A ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 9