REMARK Name = BDB025015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.460 -1.625 -0.086 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.697 -0.449 -0.073 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.448 0.801 -0.267 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.455 1.222 -1.740 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.946 1.889 0.675 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.476 2.169 0.443 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.666 0.907 0.325 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.257 0.981 0.440 0.00 0.00 +0.096 A ATOM 9 N LIG 1 0.481 2.083 0.687 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -0.767 1.670 0.665 0.00 0.00 +0.204 A ATOM 11 N LIG 1 -0.823 0.294 0.493 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.470 -0.153 0.290 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.029 -1.396 -0.001 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.424 -1.464 -0.124 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.263 -0.353 0.058 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.627 -1.669 -0.470 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.028 -0.526 0.584 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -1.963 -1.567 1.715 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.269 -2.354 1.816 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.646 -3.008 0.478 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.712 -1.966 -0.643 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.412 -1.171 -0.757 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.976 -3.735 0.591 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.812 -3.532 1.456 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.162 -4.650 -0.388 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.423 -4.722 -1.020 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 5.637 -3.893 0.500 0.00 0.00 +0.282 C ATOM 28 O LIG 1 4.833 -2.714 0.444 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -1.892 2.433 0.824 0.00 0.00 -0.274 N ATOM 30 C LIG 1 -1.643 3.737 1.464 0.00 0.00 +0.138 C BRANCH 29 31 ATOM 31 C LIG 1 -2.795 2.619 -0.271 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -4.160 2.817 -0.009 0.00 0.00 +0.043 A ATOM 33 C LIG 1 -5.064 2.982 -1.059 0.00 0.00 +0.043 A ATOM 34 CL LIG 1 -6.735 3.214 -0.718 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 -4.628 2.957 -2.381 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -3.276 2.765 -2.657 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -2.367 2.596 -1.609 0.00 0.00 +0.023 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6