REMARK Name = BDB048672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.730 -0.152 -0.527 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.155 0.988 -0.081 0.00 0.00 +0.291 A ATOM 3 O LIG 1 -0.748 1.606 -0.905 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 -1.180 2.681 -0.190 0.00 0.00 +0.157 A ATOM 5 C LIG 1 -0.507 2.680 1.016 0.00 0.00 +0.111 A ATOM 6 C LIG 1 -0.767 3.704 1.940 0.00 0.00 +0.035 A ATOM 7 C LIG 1 -1.709 4.694 1.598 0.00 0.00 -0.048 A ATOM 8 C LIG 1 -2.389 4.631 0.367 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -2.025 5.793 2.575 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -2.130 3.619 -0.568 0.00 0.00 +0.049 A ATOM 11 N LIG 1 0.336 1.601 1.073 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 12 ATOM 12 C LIG 1 0.585 -0.579 -1.912 0.00 0.00 +0.144 C BRANCH 12 15 ATOM 13 C LIG 1 -2.952 -1.857 -2.515 0.00 0.00 +0.122 A ATOM 14 C LIG 1 -1.862 -1.001 -2.398 0.00 0.00 +0.050 A ATOM 15 C LIG 1 -0.595 -1.511 -2.084 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -0.447 -2.898 -1.918 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -1.537 -3.755 -2.082 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -2.793 -3.235 -2.388 0.00 0.00 +0.046 A BRANCH 13 19 ATOM 19 O LIG 1 -4.190 -1.345 -2.795 0.00 0.00 -0.478 OA BRANCH 19 20 ATOM 20 C LIG 1 -4.886 -1.009 -1.580 0.00 0.00 +0.281 C BRANCH 20 22 ATOM 21 C LIG 1 -7.241 -1.260 -0.621 0.00 0.00 +0.008 C ATOM 22 C LIG 1 -6.379 -1.193 -1.875 0.00 0.00 +0.053 C ENDBRANCH 20 22 BRANCH 20 23 ATOM 23 C LIG 1 -4.613 0.438 -1.169 0.00 0.00 +0.346 C ATOM 24 O LIG 1 -4.324 1.377 -1.895 0.00 0.00 -0.247 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.732 0.627 0.164 0.00 0.00 -0.478 OA ATOM 26 H LIG 1 -4.471 1.562 0.295 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 12 15 ENDBRANCH 1 12 BRANCH 1 27 ATOM 27 C LIG 1 1.694 -0.829 0.329 0.00 0.00 +0.113 C BRANCH 27 28 ATOM 28 C LIG 1 3.113 -0.323 0.078 0.00 0.00 +0.060 C BRANCH 28 29 ATOM 29 C LIG 1 4.102 -0.958 1.050 0.00 0.00 +0.230 C BRANCH 29 30 ATOM 30 O LIG 1 5.415 -0.536 0.677 0.00 0.00 -0.492 OA BRANCH 30 31 ATOM 31 C LIG 1 6.461 -1.095 1.361 0.00 0.00 +0.121 A ATOM 32 C LIG 1 6.364 -1.868 2.521 0.00 0.00 +0.045 A ATOM 33 C LIG 1 7.519 -2.380 3.122 0.00 0.00 +0.004 A ATOM 34 C LIG 1 8.773 -2.119 2.571 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.876 -1.343 1.419 0.00 0.00 +0.004 A ATOM 36 C LIG 1 7.723 -0.830 0.820 0.00 0.00 +0.045 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 13