REMARK Name = BDB044551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.177 -2.801 1.781 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.144 -1.698 1.918 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.410 -1.452 2.865 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.779 -1.074 0.866 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.459 -1.303 -0.301 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.790 0.043 1.226 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -3.491 0.412 -0.007 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -3.763 -0.369 -0.602 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -4.058 1.645 -0.202 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -3.863 2.593 0.561 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.906 1.751 -1.484 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -5.806 2.890 -1.347 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -5.400 3.811 -1.248 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -6.984 2.754 -0.672 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -7.494 1.691 -0.342 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.469 3.988 -0.392 0.00 0.00 -0.448 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.655 4.035 0.427 0.00 0.00 +0.172 C ATOM 18 C LIG 1 -8.239 4.045 1.895 0.00 0.00 +0.052 C ATOM 19 C LIG 1 -9.412 5.305 0.058 0.00 0.00 +0.052 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 20 ATOM 20 C LIG 1 -3.973 1.891 -2.695 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -4.667 1.581 -3.996 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -5.387 2.573 -4.677 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -6.050 2.274 -5.869 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.001 0.984 -6.391 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.291 -0.013 -5.722 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.625 0.285 -4.530 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 11 20 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 27 ATOM 27 C LIG 1 -3.783 -0.297 2.349 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -4.752 -1.364 1.975 0.00 0.00 +0.061 A ATOM 29 N LIG 1 -4.318 -2.587 1.518 0.00 0.00 -0.241 NA ATOM 30 C LIG 1 -5.411 -3.264 1.242 0.00 0.00 +0.196 A ATOM 31 N LIG 1 -6.536 -2.534 1.512 0.00 0.00 -0.351 N ATOM 32 H LIG 1 -7.491 -2.832 1.359 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -6.128 -1.317 1.975 0.00 0.00 +0.107 A ENDBRANCH 27 28 ENDBRANCH 6 27 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 -0.844 -4.027 1.118 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 0.011 -5.314 1.044 0.00 0.00 -0.009 C ATOM 36 C LIG 1 0.559 -5.779 2.398 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -0.535 -6.231 3.366 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -1.692 -6.962 2.677 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -1.284 -7.537 1.329 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -0.789 -6.452 0.369 0.00 0.00 +0.003 C ENDBRANCH 34 35 ENDBRANCH 1 34 BRANCH 1 41 ATOM 41 C LIG 1 1.165 -2.365 1.125 0.00 0.00 +0.143 C BRANCH 41 42 ATOM 42 O LIG 1 1.043 -2.122 -0.284 0.00 0.00 -0.389 OA ATOM 43 H LIG 1 0.102 -1.866 -0.455 0.00 0.00 +0.210 HD ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 1.750 -1.121 1.805 0.00 0.00 +0.129 C BRANCH 44 47 ATOM 45 N LIG 1 3.620 -0.791 0.300 0.00 0.00 -0.304 N ATOM 46 H LIG 1 2.892 -0.536 -0.361 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.246 -1.054 1.596 0.00 0.00 +0.216 C ATOM 48 O LIG 1 4.044 -1.239 2.513 0.00 0.00 -0.276 OA BRANCH 45 49 ATOM 49 C LIG 1 5.009 -0.606 -0.102 0.00 0.00 +0.159 C BRANCH 49 50 ATOM 50 C LIG 1 5.303 0.910 -0.153 0.00 0.00 +0.234 C ATOM 51 N LIG 1 6.617 1.246 0.071 0.00 0.00 -0.302 N ATOM 52 H LIG 1 7.297 0.540 0.333 0.00 0.00 +0.150 HD ATOM 53 O LIG 1 4.451 1.752 -0.438 0.00 0.00 -0.274 OA BRANCH 51 54 ATOM 54 C LIG 1 7.106 2.622 -0.028 0.00 0.00 +0.163 C BRANCH 54 55 ATOM 55 C LIG 1 8.614 2.518 -0.330 0.00 0.00 +0.231 C ATOM 56 O LIG 1 9.269 1.496 -0.120 0.00 0.00 -0.274 OA ATOM 57 N LIG 1 9.216 3.629 -0.836 0.00 0.00 -0.328 N ATOM 58 H LIG 1 10.212 3.600 -0.984 0.00 0.00 +0.145 HD ATOM 59 H LIG 1 8.748 4.522 -0.907 0.00 0.00 +0.145 HD ENDBRANCH 54 55 BRANCH 54 60 ATOM 60 C LIG 1 6.864 3.397 1.276 0.00 0.00 +0.067 C BRANCH 60 61 ATOM 61 C LIG 1 7.009 4.896 1.126 0.00 0.00 -0.045 A ATOM 62 C LIG 1 8.096 5.571 1.700 0.00 0.00 +0.004 A ATOM 63 C LIG 1 8.240 6.950 1.534 0.00 0.00 +0.000 A ATOM 64 C LIG 1 7.299 7.664 0.793 0.00 0.00 +0.000 A ATOM 65 C LIG 1 6.203 7.006 0.234 0.00 0.00 +0.000 A ATOM 66 C LIG 1 6.057 5.627 0.402 0.00 0.00 +0.004 A ENDBRANCH 60 61 ENDBRANCH 54 60 ENDBRANCH 51 54 ENDBRANCH 49 50 BRANCH 49 67 ATOM 67 C LIG 1 5.212 -1.252 -1.483 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 68 C LIG 1 7.434 -2.393 -0.980 0.00 0.00 +0.007 C ATOM 69 C LIG 1 6.673 -1.461 -1.927 0.00 0.00 -0.015 C ATOM 70 C LIG 1 6.693 -2.035 -3.349 0.00 0.00 +0.007 C ENDBRANCH 67 69 ENDBRANCH 49 67 ENDBRANCH 45 49 ENDBRANCH 44 47 ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 25