REMARK Name = BDB033883 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.551 0.851 1.491 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.462 -0.069 0.757 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.751 0.411 0.720 0.00 0.00 -0.302 N ATOM 4 H LIG 1 2.013 1.246 1.234 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.149 -1.125 0.211 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.848 -0.343 0.122 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 4.157 0.131 0.788 0.00 0.00 +0.234 C ATOM 8 N LIG 1 5.264 -0.645 0.521 0.00 0.00 -0.302 N ATOM 9 H LIG 1 5.229 -1.218 -0.316 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 4.198 1.136 1.500 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 6.599 -0.169 0.887 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 7.089 0.687 -0.296 0.00 0.00 +0.231 C ATOM 13 O LIG 1 6.789 0.456 -1.466 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 7.932 1.715 0.013 0.00 0.00 -0.328 N ATOM 15 H LIG 1 8.169 2.332 -0.755 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 7.914 2.130 0.936 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 7.528 -1.367 1.128 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 8.920 -1.028 1.698 0.00 0.00 -0.015 C ATOM 19 C LIG 1 8.844 -0.344 3.064 0.00 0.00 +0.007 C ATOM 20 C LIG 1 9.753 -2.309 1.812 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 2.883 -0.197 -1.407 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 3.111 1.243 -1.886 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 3.142 1.319 -3.415 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 3.410 2.746 -3.890 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 3.413 2.802 -5.347 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 3.663 3.743 -5.649 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 4.140 2.185 -5.710 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 -1.855 0.697 0.825 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -1.893 1.084 -0.111 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -2.692 -0.383 1.042 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -2.561 -1.193 1.958 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.900 -0.444 0.087 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 -4.371 -1.827 0.069 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -4.303 -2.325 0.952 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -4.400 -2.561 -1.092 0.00 0.00 +0.242 C ATOM 36 O LIG 1 -4.137 -2.096 -2.202 0.00 0.00 -0.273 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.799 -4.036 -0.923 0.00 0.00 +0.197 C ATOM 38 C LIG 1 -6.234 -4.163 -0.438 0.00 0.00 +0.047 C BRANCH 37 39 ATOM 39 O LIG 1 -4.679 -4.741 -2.158 0.00 0.00 -0.383 OA ATOM 40 H LIG 1 -4.533 -4.054 -2.841 0.00 0.00 +0.210 HD ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 41 ATOM 41 C LIG 1 -4.978 0.525 0.601 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 -6.276 0.522 -0.179 0.00 0.00 -0.045 A ATOM 43 C LIG 1 -6.293 0.641 -1.577 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -7.501 0.648 -2.296 0.00 0.00 -0.018 A ATOM 45 C LIG 1 -8.725 0.548 -1.597 0.00 0.00 -0.018 A ATOM 46 C LIG 1 -9.931 0.556 -2.316 0.00 0.00 +0.008 A ATOM 47 C LIG 1 -9.930 0.660 -3.709 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -8.725 0.757 -4.398 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -8.706 0.443 -0.198 0.00 0.00 +0.009 A ATOM 50 C LIG 1 -7.518 0.750 -3.697 0.00 0.00 +0.008 A ATOM 51 C LIG 1 -7.496 0.433 0.502 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 32 41 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 52 ATOM 52 C LIG 1 -0.566 0.703 3.041 0.00 0.00 +0.015 C ATOM 53 C LIG 1 0.815 0.975 3.657 0.00 0.00 +0.010 C BRANCH 52 55 ATOM 54 C LIG 1 -1.831 1.456 5.157 0.00 0.00 +0.004 C ATOM 55 C LIG 1 -1.626 1.648 3.660 0.00 0.00 +0.002 C ENDBRANCH 52 55 ENDBRANCH 1 52 TORSDOF 21