REMARK Name = BDB034031 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.806 0.160 -2.276 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.183 -0.600 -1.677 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.166 -1.363 -1.097 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.658 0.747 -3.346 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 2.144 0.148 -1.526 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 3.153 -1.980 -2.269 0.00 0.00 +0.213 C ATOM 7 N LIG 1 3.077 -0.604 -2.358 0.00 0.00 -0.304 N ATOM 8 H LIG 1 3.390 -0.162 -3.218 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 2.505 -2.628 -1.449 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 4.306 -4.079 -3.063 0.00 0.00 +0.013 C ATOM 11 C LIG 1 4.081 -2.594 -3.298 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 2.586 1.599 -1.299 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 3.804 1.686 -0.430 0.00 0.00 +0.082 A ATOM 14 S LIG 1 3.678 1.470 1.272 0.00 0.00 -0.072 S ATOM 15 C LIG 1 5.374 1.722 1.430 0.00 0.00 +0.039 A ATOM 16 C LIG 1 5.916 1.961 0.166 0.00 0.00 +0.078 A ATOM 17 C LIG 1 7.300 2.200 0.061 0.00 0.00 +0.029 A ATOM 18 C LIG 1 8.097 2.200 1.213 0.00 0.00 +0.006 A ATOM 19 C LIG 1 7.545 1.962 2.478 0.00 0.00 -0.044 A ATOM 20 C LIG 1 6.165 1.715 2.593 0.00 0.00 +0.021 A ATOM 21 N LIG 1 5.011 1.942 -0.885 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 8.445 1.986 3.705 0.00 0.00 +0.013 C ATOM 23 C LIG 1 8.454 0.638 4.434 0.00 0.00 +0.012 C ATOM 24 C LIG 1 8.059 3.122 4.657 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -1.497 -0.809 -2.323 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -2.265 -1.940 -1.562 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -1.548 -3.308 -1.726 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -2.321 -4.331 -2.562 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -2.987 -3.685 -3.769 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -3.953 -2.568 -3.372 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -3.749 -2.077 -1.941 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -2.281 0.527 -2.386 0.00 0.00 +0.126 C BRANCH 32 33 ATOM 33 N LIG 1 -2.491 1.088 -1.060 0.00 0.00 -0.313 N ATOM 34 H LIG 1 -1.668 1.198 -0.484 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -3.628 1.791 -0.730 0.00 0.00 +0.216 C ATOM 36 O LIG 1 -4.570 1.933 -1.501 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 -3.592 2.381 0.681 0.00 0.00 +0.077 C ATOM 38 C LIG 1 -3.450 1.289 1.748 0.00 0.00 +0.028 C ATOM 39 C LIG 1 -4.756 0.515 1.953 0.00 0.00 +0.085 C ATOM 40 N LIG 1 -5.846 1.433 2.308 0.00 0.00 -0.300 NA ATOM 41 C LIG 1 -6.080 2.406 1.227 0.00 0.00 +0.085 C ATOM 42 C LIG 1 -4.824 3.246 0.968 0.00 0.00 +0.028 C BRANCH 40 43 ATOM 43 C LIG 1 -7.097 0.758 2.717 0.00 0.00 +0.050 C ATOM 44 C LIG 1 -7.600 -0.337 1.771 0.00 0.00 +0.024 C ATOM 45 C LIG 1 -6.953 0.200 4.139 0.00 0.00 +0.024 C ENDBRANCH 40 43 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 12