REMARK Name = BDB029205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.013 -0.311 -2.214 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.530 -1.286 -1.406 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.704 -0.815 -0.859 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.431 -1.686 0.045 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.805 -2.924 0.235 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.605 -3.247 -0.383 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.443 -3.871 1.124 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -6.482 -1.363 0.595 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.918 0.499 -1.362 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.937 -2.481 -1.193 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.851 0.778 -2.203 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.988 1.446 -1.101 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.420 1.670 0.210 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.489 2.538 0.478 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -8.110 3.218 -0.573 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -7.659 3.017 -1.881 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -8.412 3.842 -3.200 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -6.609 2.135 -2.149 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -7.925 2.710 1.885 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.158 3.802 2.381 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.031 1.557 2.616 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.425 1.642 3.544 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.004 0.639 2.188 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -9.178 4.040 -0.330 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -9.431 4.469 -1.167 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.752 -0.402 -2.937 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -0.645 0.092 -0.784 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -1.575 0.384 -0.493 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.498 -0.391 -2.071 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.574 -0.739 -2.568 0.00 0.00 -0.274 OA BRANCH 27 37 ATOM 31 C LIG 1 2.578 -0.083 1.134 0.00 0.00 +0.126 A ATOM 32 N LIG 1 2.182 0.401 2.329 0.00 0.00 -0.203 NA ATOM 33 C LIG 1 0.895 0.781 2.477 0.00 0.00 +0.235 A ATOM 34 F LIG 1 0.548 1.258 3.684 0.00 0.00 -0.182 F ATOM 35 C LIG 1 -0.059 0.702 1.479 0.00 0.00 +0.116 A ATOM 36 CL LIG 1 -1.687 1.206 1.774 0.00 0.00 -0.077 Cl ATOM 37 C LIG 1 0.332 0.190 0.241 0.00 0.00 +0.060 A ATOM 38 C LIG 1 1.661 -0.212 0.084 0.00 0.00 +0.068 A BRANCH 31 41 ATOM 39 C LIG 1 4.848 1.455 -0.269 0.00 0.00 +0.029 C ATOM 40 C LIG 1 4.630 -0.064 -0.243 0.00 0.00 +0.086 C ATOM 41 N LIG 1 3.904 -0.501 0.979 0.00 0.00 -0.310 N ATOM 42 C LIG 1 4.717 -0.441 2.213 0.00 0.00 +0.122 C ATOM 43 C LIG 1 6.068 -1.167 2.024 0.00 0.00 +0.103 C ATOM 44 N LIG 1 6.839 -0.686 0.854 0.00 0.00 -0.299 NA ATOM 45 C LIG 1 5.986 -0.825 -0.349 0.00 0.00 +0.106 C BRANCH 44 46 ATOM 46 C LIG 1 8.090 -1.445 0.734 0.00 0.00 +0.088 C BRANCH 46 47 ATOM 47 C LIG 1 9.017 -0.790 -0.251 0.00 0.00 +0.003 C ATOM 48 C LIG 1 9.643 0.549 0.053 0.00 0.00 +0.005 C ATOM 49 C LIG 1 10.495 -0.689 0.043 0.00 0.00 +0.005 C ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 31 41 ENDBRANCH 27 37 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9