REMARK Name = BDB044877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.415 0.550 -1.258 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.022 0.291 -0.973 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.076 0.860 -1.808 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.779 -0.043 -0.477 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.660 -0.809 0.479 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.276 -0.232 -0.401 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.419 0.752 -0.727 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.182 2.211 -0.264 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.007 2.319 1.260 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -3.868 3.770 1.722 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.030 4.631 1.239 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.192 4.542 -0.274 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.348 3.096 -0.737 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.522 -1.692 -0.920 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.612 -2.607 -0.291 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.818 -2.111 0.005 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.970 -2.233 -0.769 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.100 -3.476 -1.471 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.021 -3.770 -1.377 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.487 -2.335 0.682 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -4.230 -4.392 1.563 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.586 -3.729 1.337 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.319 -3.602 2.681 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.638 0.376 -0.483 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.951 -0.592 -0.414 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.974 1.253 0.522 0.00 0.00 +0.217 C ATOM 27 O LIG 1 1.312 2.259 0.756 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.197 0.826 1.335 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 3.492 1.867 2.434 0.00 0.00 +0.048 C BRANCH 29 30 ATOM 30 C LIG 1 4.679 1.525 3.303 0.00 0.00 -0.047 A ATOM 31 C LIG 1 4.613 0.475 4.228 0.00 0.00 +0.003 A ATOM 32 C LIG 1 5.723 0.157 5.013 0.00 0.00 +0.000 A ATOM 33 C LIG 1 6.904 0.884 4.882 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.980 1.931 3.965 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.873 2.249 3.179 0.00 0.00 +0.003 A ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 4.393 0.496 0.420 0.00 0.00 +0.109 C BRANCH 36 37 ATOM 37 C LIG 1 4.840 1.630 -0.490 0.00 0.00 +0.216 C ATOM 38 N LIG 1 5.706 1.293 -1.519 0.00 0.00 -0.297 N ATOM 39 C LIG 1 6.129 2.330 -2.462 0.00 0.00 +0.136 C ATOM 40 C LIG 1 6.386 1.736 -3.849 0.00 0.00 +0.179 C ATOM 41 O LIG 1 7.383 0.703 -3.858 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 7.498 -0.012 -2.620 0.00 0.00 +0.179 C ATOM 43 C LIG 1 6.200 -0.057 -1.807 0.00 0.00 +0.136 C ATOM 44 O LIG 1 4.479 2.792 -0.313 0.00 0.00 -0.276 OA ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.541 -0.110 -2.640 0.00 0.00 +0.088 C BRANCH 45 46 ATOM 46 C LIG 1 0.647 -1.596 -2.554 0.00 0.00 +0.061 A ATOM 47 N LIG 1 1.753 -2.191 -1.985 0.00 0.00 -0.241 NA ATOM 48 C LIG 1 1.478 -3.478 -1.959 0.00 0.00 +0.199 A ATOM 49 N LIG 1 0.246 -3.736 -2.484 0.00 0.00 -0.340 N ATOM 50 C LIG 1 -0.411 -5.017 -2.533 0.00 0.00 +0.150 C ATOM 51 C LIG 1 -0.285 -2.549 -2.904 0.00 0.00 +0.110 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 18