REMARK Name = BDB004527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.404 -0.625 1.622 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.396 0.134 0.746 0.00 0.00 +0.070 C ATOM 3 C LIG 1 -1.290 0.919 -0.233 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -0.537 1.450 -1.444 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -0.672 2.838 -1.506 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -0.084 3.613 -2.485 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.689 2.952 -3.436 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.863 1.560 -3.387 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 1.459 3.857 -4.682 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -1.433 3.292 -0.446 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -1.655 4.256 -0.244 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 0.254 0.801 -2.381 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -1.825 2.252 0.386 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.466 2.408 1.413 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.470 -0.089 -0.489 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.154 -1.199 -1.530 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.256 -2.259 -1.688 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -4.661 -1.734 -1.409 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -4.775 -0.253 -1.719 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -3.789 0.611 -0.923 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -2.664 -0.732 0.840 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -2.904 -1.725 0.753 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 0.711 0.875 1.499 0.00 0.00 +0.002 A ATOM 24 C LIG 1 2.072 0.675 1.159 0.00 0.00 +0.126 A ATOM 25 C LIG 1 3.073 1.330 1.882 0.00 0.00 +0.047 A ATOM 26 C LIG 1 2.747 2.188 2.934 0.00 0.00 +0.023 A ATOM 27 C LIG 1 1.418 2.387 3.276 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 1.018 3.429 4.584 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 0.408 1.733 2.574 0.00 0.00 +0.027 A BRANCH 24 30 ATOM 30 O LIG 1 2.293 -0.207 0.137 0.00 0.00 -0.475 OA BRANCH 30 31 ATOM 31 C LIG 1 3.589 -0.675 -0.251 0.00 0.00 +0.200 C ATOM 32 C LIG 1 4.370 0.403 -1.011 0.00 0.00 +0.067 C ATOM 33 C LIG 1 3.305 -1.820 -1.244 0.00 0.00 +0.067 C BRANCH 31 34 ATOM 34 C LIG 1 4.400 -1.319 0.891 0.00 0.00 +0.348 C ATOM 35 O LIG 1 5.617 -1.274 0.995 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 3.621 -1.974 1.792 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 2.666 -1.879 1.587 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 23 BRANCH 1 41 ATOM 38 C LIG 1 0.676 -3.298 3.380 0.00 0.00 +0.128 C ATOM 39 N LIG 1 0.172 -2.043 2.873 0.00 0.00 -0.317 N ATOM 40 H LIG 1 0.257 -1.235 3.480 0.00 0.00 +0.148 HD ATOM 41 C LIG 1 -0.859 -2.031 1.951 0.00 0.00 +0.230 C ATOM 42 O LIG 1 -1.283 -3.048 1.405 0.00 0.00 -0.274 OA ENDBRANCH 1 41 TORSDOF 6