REMARK Name = BDB008189 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.552 -0.513 -0.063 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.656 -2.124 1.473 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.664 -0.925 0.791 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -3.543 -0.403 0.743 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.671 -2.858 1.498 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.974 -2.441 2.215 0.00 0.00 +0.156 C ATOM 7 C LIG 1 -3.848 -3.706 3.054 0.00 0.00 +0.038 C BRANCH 6 10 ATOM 8 C LIG 1 -6.795 -1.828 -0.268 0.00 0.00 +0.109 C ATOM 9 C LIG 1 -5.739 -1.501 0.752 0.00 0.00 +0.211 C ATOM 10 N LIG 1 -5.069 -2.592 1.252 0.00 0.00 -0.304 N ATOM 11 H LIG 1 -5.077 -3.439 0.696 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -5.467 -0.349 1.079 0.00 0.00 -0.276 OA ENDBRANCH 6 10 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 13 ATOM 13 C LIG 1 -1.695 1.008 -0.242 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -1.077 1.884 0.600 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -1.364 2.839 0.415 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -2.417 1.502 -1.113 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -0.302 1.675 1.830 0.00 0.00 +0.156 C ATOM 18 C LIG 1 -1.052 0.938 2.930 0.00 0.00 +0.038 C BRANCH 17 19 ATOM 19 C LIG 1 1.114 1.101 1.596 0.00 0.00 +0.234 C ATOM 20 N LIG 1 1.558 1.251 0.298 0.00 0.00 -0.303 N ATOM 21 H LIG 1 1.013 1.900 -0.258 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 1.784 0.634 2.511 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 2.937 1.078 -0.144 0.00 0.00 +0.134 C BRANCH 23 24 ATOM 24 C LIG 1 3.804 2.223 0.368 0.00 0.00 -0.023 A ATOM 25 C LIG 1 4.415 2.176 1.635 0.00 0.00 +0.006 A ATOM 26 C LIG 1 5.190 3.243 2.093 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.362 4.373 1.294 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.752 4.442 0.042 0.00 0.00 +0.000 A ATOM 29 C LIG 1 3.974 3.377 -0.416 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 30 ATOM 30 C LIG 1 3.540 -0.323 -0.052 0.00 0.00 -0.023 A ATOM 31 C LIG 1 2.837 -1.441 0.422 0.00 0.00 +0.006 A ATOM 32 C LIG 1 3.425 -2.710 0.446 0.00 0.00 +0.000 A ATOM 33 C LIG 1 4.726 -2.890 -0.014 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.436 -1.803 -0.509 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.847 -0.535 -0.533 0.00 0.00 +0.006 A ENDBRANCH 23 30 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 14 17 ENDBRANCH 1 13 BRANCH 1 36 ATOM 36 C LIG 1 -1.629 -1.276 -1.403 0.00 0.00 +0.033 C BRANCH 36 37 ATOM 37 C LIG 1 -0.287 -1.400 -2.143 0.00 0.00 +0.023 C BRANCH 37 38 ATOM 38 C LIG 1 0.210 -0.116 -2.802 0.00 0.00 +0.115 C BRANCH 38 39 ATOM 39 N LIG 1 -0.654 0.246 -3.912 0.00 0.00 -0.356 N ATOM 40 H LIG 1 -0.615 -0.431 -4.666 0.00 0.00 +0.162 HD BRANCH 39 41 ATOM 41 C LIG 1 -0.855 1.518 -4.319 0.00 0.00 +0.188 C ATOM 42 N LIG 1 -1.000 1.869 -5.544 0.00 0.00 -0.269 NA ATOM 43 H LIG 1 -0.921 1.050 -6.147 0.00 0.00 +0.190 HD BRANCH 41 44 ATOM 44 N LIG 1 -0.950 2.444 -3.348 0.00 0.00 -0.370 N ATOM 45 H LIG 1 -1.297 3.305 -3.759 0.00 0.00 +0.159 HD ATOM 46 H LIG 1 -1.601 2.142 -2.621 0.00 0.00 +0.159 HD ENDBRANCH 41 44 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 1 36 TORSDOF 15