REMARK Name = BDB007159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.233 -1.331 -1.337 0.00 0.00 -0.339 N ATOM 2 C LIG 1 -0.853 -1.362 -1.455 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -0.446 -2.660 -1.139 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.931 -2.968 -1.176 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.865 -1.978 -1.514 0.00 0.00 +0.037 A ATOM 6 C LIG 1 1.431 -0.692 -1.842 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -1.617 -3.422 -0.834 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -1.662 -4.859 -0.443 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.071 -0.364 -1.813 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -2.708 -2.576 -0.970 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.157 -2.866 -0.761 0.00 0.00 +0.064 C ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 3.308 -2.351 -1.528 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.203 -1.329 -1.293 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.855 -0.462 -0.909 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.643 -3.516 -1.703 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.629 -1.583 -1.153 0.00 0.00 +0.100 C ATOM 17 C LIG 1 6.285 -1.908 -2.500 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.284 -0.393 -0.471 0.00 0.00 -0.027 A ATOM 19 C LIG 1 6.433 0.845 -1.127 0.00 0.00 +0.009 A ATOM 20 C LIG 1 7.012 1.970 -0.506 0.00 0.00 -0.044 A ATOM 21 C LIG 1 7.431 1.808 0.825 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.283 0.594 1.501 0.00 0.00 +0.001 A ATOM 23 C LIG 1 6.710 -0.499 0.857 0.00 0.00 +0.005 A BRANCH 20 24 ATOM 24 C LIG 1 7.149 3.270 -1.279 0.00 0.00 +0.019 C ATOM 25 C LIG 1 6.886 4.599 -0.614 0.00 0.00 +0.009 C ATOM 26 C LIG 1 8.284 4.229 -1.020 0.00 0.00 +0.009 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 5 12 BRANCH 1 27 ATOM 27 C LIG 1 -3.064 -0.156 -1.608 0.00 0.00 +0.157 C BRANCH 27 31 ATOM 28 C LIG 1 -4.652 1.729 1.967 0.00 0.00 +0.162 A ATOM 29 C LIG 1 -5.492 1.355 0.909 0.00 0.00 +0.163 A ATOM 30 C LIG 1 -4.971 0.769 -0.248 0.00 0.00 +0.054 A ATOM 31 C LIG 1 -3.604 0.484 -0.352 0.00 0.00 -0.024 A ATOM 32 C LIG 1 -2.767 0.844 0.713 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -3.285 1.458 1.861 0.00 0.00 +0.050 A BRANCH 28 35 ATOM 34 C LIG 1 -4.389 2.889 4.033 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -5.245 2.341 3.039 0.00 0.00 -0.491 OA ENDBRANCH 28 35 BRANCH 29 36 ATOM 36 O LIG 1 -6.842 1.607 0.897 0.00 0.00 -0.474 OA BRANCH 36 37 ATOM 37 C LIG 1 -7.559 0.857 1.887 0.00 0.00 +0.278 C ATOM 38 C LIG 1 -8.469 1.836 2.625 0.00 0.00 +0.064 C BRANCH 37 39 ATOM 39 C LIG 1 -8.411 -0.233 1.234 0.00 0.00 +0.346 C ATOM 40 O LIG 1 -9.546 -0.562 1.549 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 -7.782 -0.910 0.247 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 -8.451 -1.562 -0.046 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 29 36 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 11