REMARK Name = BDB013930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.351 -1.087 -0.516 0.00 0.00 +0.160 C ATOM 2 C LIG 1 0.657 -0.548 0.751 0.00 0.00 +0.240 C ATOM 3 O LIG 1 1.345 -0.079 1.667 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.742 -0.601 0.790 0.00 0.00 -0.265 N ATOM 5 C LIG 1 -1.496 -1.430 -0.107 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -1.051 -2.719 -0.473 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -1.808 -3.493 -1.370 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -2.996 -3.002 -1.904 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -3.435 -1.731 -1.554 0.00 0.00 +0.002 A ATOM 10 C LIG 1 0.217 -3.300 0.093 0.00 0.00 +0.039 C ATOM 11 C LIG 1 -2.689 -0.953 -0.666 0.00 0.00 +0.024 A ATOM 12 C LIG 1 1.453 -2.614 -0.478 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 3.402 -0.422 -1.758 0.00 0.00 +0.231 C ATOM 14 N LIG 1 2.681 -0.485 -0.590 0.00 0.00 -0.303 N ATOM 15 H LIG 1 3.047 -0.087 0.270 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 2.987 -0.873 -2.824 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 4.782 0.260 -1.621 0.00 0.00 +0.140 C BRANCH 17 18 ATOM 18 N LIG 1 5.038 1.108 -2.809 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 4.790 0.553 -3.635 0.00 0.00 +0.122 HD ATOM 20 C LIG 1 4.220 2.314 -2.801 0.00 0.00 +0.101 C ENDBRANCH 17 18 BRANCH 17 22 ATOM 21 C LIG 1 5.837 -1.617 -0.251 0.00 0.00 +0.006 C ATOM 22 C LIG 1 5.887 -0.804 -1.538 0.00 0.00 +0.025 C ENDBRANCH 17 22 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 23 ATOM 23 C LIG 1 -1.402 -0.162 2.039 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 C LIG 1 -2.479 0.908 1.914 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.158 2.250 1.533 0.00 0.00 -0.010 A ATOM 26 C LIG 1 -3.208 3.193 1.396 0.00 0.00 -0.016 A ATOM 27 C LIG 1 -2.937 4.516 1.008 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -1.631 4.928 0.763 0.00 0.00 +0.018 A ATOM 29 C LIG 1 -0.581 4.035 0.906 0.00 0.00 +0.016 A ATOM 30 BR LIG 1 -1.286 6.712 0.244 0.00 0.00 -0.050 Br ATOM 31 C LIG 1 -4.528 2.810 1.655 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -4.833 1.512 2.058 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -0.844 2.716 1.287 0.00 0.00 +0.010 A ATOM 34 C LIG 1 -3.825 0.559 2.190 0.00 0.00 +0.125 A BRANCH 34 35 ATOM 35 O LIG 1 -4.048 -0.737 2.579 0.00 0.00 -0.495 OA ATOM 36 C LIG 1 -5.395 -1.173 2.704 0.00 0.00 +0.277 C ENDBRANCH 34 35 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 7