REMARK Name = BDB051327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.605 0.044 -0.929 0.00 0.00 +0.227 A ATOM 2 N LIG 1 1.962 -1.069 -0.272 0.00 0.00 -0.179 NA ATOM 3 C LIG 1 0.959 -1.819 0.165 0.00 0.00 +0.217 A ATOM 4 N LIG 1 -0.336 -1.572 -0.050 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 -0.675 -0.466 -0.739 0.00 0.00 +0.130 A ATOM 6 C LIG 1 0.302 0.392 -1.197 0.00 0.00 +0.111 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -2.024 -0.189 -0.944 0.00 0.00 -0.313 N ATOM 8 C LIG 1 -2.989 -1.086 -0.296 0.00 0.00 +0.122 C ATOM 9 C LIG 1 -4.419 -0.495 -0.360 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.867 -0.007 -1.687 0.00 0.00 -0.295 NA ATOM 11 C LIG 1 -3.810 -0.148 -2.700 0.00 0.00 +0.103 C ATOM 12 C LIG 1 -2.442 0.398 -2.227 0.00 0.00 +0.122 C BRANCH 10 13 ATOM 13 C LIG 1 -6.119 -0.634 -2.132 0.00 0.00 +0.119 C BRANCH 13 14 ATOM 14 C LIG 1 -7.316 -0.262 -1.283 0.00 0.00 -0.033 A ATOM 15 C LIG 1 -7.616 1.076 -1.011 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -8.735 1.416 -0.244 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -9.601 0.434 0.272 0.00 0.00 -0.042 A ATOM 18 C LIG 1 -9.294 -0.905 -0.018 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -8.173 -1.248 -0.785 0.00 0.00 +0.005 A BRANCH 17 20 ATOM 20 C LIG 1 -10.822 0.846 1.112 0.00 0.00 -0.013 C ATOM 21 C LIG 1 -11.676 -0.346 1.598 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -10.354 1.613 2.368 0.00 0.00 +0.015 C ATOM 23 C LIG 1 -11.745 1.758 0.275 0.00 0.00 +0.015 C ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 3 24 ATOM 24 N LIG 1 1.283 -2.974 0.848 0.00 0.00 -0.327 N ATOM 25 H LIG 1 2.216 -3.266 0.590 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 0.537 -3.648 0.747 0.00 0.00 +0.145 HD ENDBRANCH 3 24 BRANCH 1 27 ATOM 27 O LIG 1 2.577 0.904 -1.436 0.00 0.00 -0.438 OA BRANCH 27 31 ATOM 28 C LIG 1 6.478 0.659 0.035 0.00 0.00 -0.043 A ATOM 29 C LIG 1 5.420 0.976 0.902 0.00 0.00 +0.007 A ATOM 30 C LIG 1 4.108 1.046 0.429 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.843 0.791 -0.916 0.00 0.00 +0.130 A ATOM 32 C LIG 1 4.886 0.510 -1.796 0.00 0.00 +0.046 A ATOM 33 C LIG 1 6.197 0.440 -1.321 0.00 0.00 +0.007 A BRANCH 28 34 ATOM 34 C LIG 1 7.896 0.570 0.560 0.00 0.00 +0.094 C BRANCH 34 36 ATOM 35 C LIG 1 7.351 -1.530 1.894 0.00 0.00 +0.068 C ATOM 36 C LIG 1 8.404 -0.836 1.005 0.00 0.00 +0.207 C BRANCH 36 37 ATOM 37 C LIG 1 8.691 -1.750 -0.200 0.00 0.00 +0.349 C ATOM 38 O LIG 1 8.792 -1.421 -1.372 0.00 0.00 -0.246 OA BRANCH 37 39 ATOM 39 O LIG 1 8.904 -3.043 0.133 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 9.107 -3.483 -0.718 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 41 ATOM 41 O LIG 1 9.568 -0.753 1.868 0.00 0.00 -0.474 OA BRANCH 41 42 ATOM 42 C LIG 1 10.554 0.133 1.543 0.00 0.00 +0.122 A ATOM 43 C LIG 1 10.880 1.080 2.515 0.00 0.00 +0.046 A ATOM 44 C LIG 1 11.888 2.014 2.277 0.00 0.00 +0.004 A ATOM 45 C LIG 1 12.588 1.987 1.072 0.00 0.00 +0.000 A ATOM 46 C LIG 1 12.285 1.020 0.114 0.00 0.00 +0.004 A ATOM 47 C LIG 1 11.274 0.085 0.352 0.00 0.00 +0.046 A ENDBRANCH 41 42 ENDBRANCH 36 41 ENDBRANCH 34 36 ENDBRANCH 28 34 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 13