REMARK Name = BDB033963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.005 2.489 -0.892 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.649 3.624 -2.328 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -0.756 3.689 -1.277 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -1.038 4.283 -0.502 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.711 2.669 -3.094 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 -3.484 4.785 -3.609 0.00 0.00 +0.013 C ATOM 7 C LIG 1 -2.527 4.856 -2.432 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -0.866 1.760 0.157 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -0.789 0.385 0.114 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -0.403 -0.047 -0.718 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -1.548 2.373 0.979 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -1.636 -0.456 0.971 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -3.061 -0.556 0.387 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -4.052 -1.214 1.316 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -4.484 -0.549 2.472 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.392 -1.157 3.340 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.877 -2.433 3.061 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.458 -3.100 1.911 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.550 -2.495 1.041 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -0.981 -1.849 1.136 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 0.400 -1.751 1.634 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 0.837 -0.937 1.187 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 0.363 -1.478 2.619 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 1.356 2.861 -0.303 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 2.226 1.667 -0.051 0.00 0.00 +0.081 A ATOM 26 S LIG 1 2.993 0.846 -1.348 0.00 0.00 -0.072 S ATOM 27 C LIG 1 3.695 -0.256 -0.234 0.00 0.00 +0.042 A ATOM 28 C LIG 1 3.335 0.097 1.057 0.00 0.00 +0.053 A ATOM 29 C LIG 1 3.767 -0.561 2.320 0.00 0.00 +0.067 C ATOM 30 N LIG 1 2.466 1.175 1.144 0.00 0.00 -0.249 NA BRANCH 27 31 ATOM 31 C LIG 1 4.512 -1.368 -0.714 0.00 0.00 -0.009 A ATOM 32 C LIG 1 5.699 -1.141 -1.424 0.00 0.00 +0.010 A ATOM 33 C LIG 1 6.474 -2.215 -1.871 0.00 0.00 +0.019 A ATOM 34 C LIG 1 6.071 -3.529 -1.613 0.00 0.00 +0.052 A ATOM 35 C LIG 1 4.889 -3.763 -0.904 0.00 0.00 +0.019 A ATOM 36 C LIG 1 4.115 -2.688 -0.456 0.00 0.00 +0.010 A BRANCH 34 37 ATOM 37 C LIG 1 6.866 -4.630 -2.073 0.00 0.00 +0.099 C ATOM 38 N LIG 1 7.511 -5.519 -2.445 0.00 0.00 -0.191 NA ENDBRANCH 34 37 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 12