REMARK Name = BDB039016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.364 -2.846 -0.839 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.755 -1.607 -0.749 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.379 -1.480 -0.274 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.782 -0.104 -0.425 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.515 0.974 -0.970 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.926 2.236 -1.121 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.609 2.481 -0.718 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.895 1.411 -0.163 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.395 1.279 0.331 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.548 -0.030 0.760 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.560 -0.713 0.550 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.929 0.746 -1.444 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.457 0.150 -0.015 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.586 -0.415 -0.703 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.561 -3.009 -1.050 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.786 -0.638 1.369 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -2.446 -1.643 0.408 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -1.731 -3.000 0.352 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -1.528 -3.599 1.746 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -0.799 -2.632 2.673 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -1.495 -1.272 2.741 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -2.460 -3.956 -0.575 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -2.001 -4.351 -1.637 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.687 -4.333 -0.153 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -3.958 -3.959 0.704 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 5.069 -5.169 -0.768 0.00 0.00 +0.282 C ATOM 27 O LIG 1 4.486 -3.871 -0.665 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.372 2.373 0.351 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.701 2.824 1.778 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.607 2.070 -0.522 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.376 3.312 -0.909 0.00 0.00 -0.045 A ATOM 32 C LIG 1 -2.935 4.113 -1.971 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -3.633 5.269 -2.322 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.777 5.635 -1.615 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.225 4.845 -0.559 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.529 3.688 -0.206 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7