REMARK Name = BDB032731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 5.627 -0.244 -0.429 0.00 0.00 -0.282 N ATOM 2 C LIG 1 4.631 0.156 0.451 0.00 0.00 +0.248 C ATOM 3 O LIG 1 4.630 1.104 1.212 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 3.534 -0.809 0.320 0.00 0.00 +0.042 A ATOM 5 C LIG 1 3.938 -1.805 -0.566 0.00 0.00 -0.018 A ATOM 6 C LIG 1 3.087 -2.850 -0.874 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.822 -2.871 -0.272 0.00 0.00 +0.007 A ATOM 8 C LIG 1 1.421 -1.864 0.639 0.00 0.00 -0.010 A ATOM 9 C LIG 1 2.296 -0.808 0.933 0.00 0.00 +0.020 A ATOM 10 C LIG 1 5.328 -1.536 -1.034 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 10.296 2.341 0.942 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 9.265 1.789 0.567 0.00 0.00 +0.219 C ATOM 13 N LIG 1 8.834 0.624 1.150 0.00 0.00 -0.255 N ATOM 14 H LIG 1 9.397 0.278 1.915 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 7.801 -0.191 0.748 0.00 0.00 +0.240 C ATOM 16 O LIG 1 7.643 -1.295 1.268 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 6.977 0.308 -0.449 0.00 0.00 +0.163 C ATOM 18 C LIG 1 7.016 1.834 -0.530 0.00 0.00 +0.041 C ATOM 19 C LIG 1 8.463 2.297 -0.609 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 0.046 -1.904 1.258 0.00 0.00 +0.269 C BRANCH 20 21 ATOM 21 O LIG 1 -0.831 -1.161 0.409 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.122 -1.151 0.832 0.00 0.00 +0.405 C ATOM 23 N LIG 1 -2.847 -0.406 -0.053 0.00 0.00 -0.251 N ATOM 24 H LIG 1 -2.293 -0.024 -0.807 0.00 0.00 +0.158 HD ATOM 25 O LIG 1 -2.513 -1.724 1.836 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.221 -0.118 -0.034 0.00 0.00 +0.036 A ATOM 27 C LIG 1 -5.100 -0.584 0.940 0.00 0.00 +0.024 A ATOM 28 C LIG 1 -6.463 -0.252 0.890 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -6.987 0.560 -0.131 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -6.084 1.012 -1.109 0.00 0.00 +0.012 A ATOM 31 C LIG 1 -4.724 0.682 -1.063 0.00 0.00 +0.024 A BRANCH 29 32 ATOM 32 C LIG 1 -8.418 0.924 -0.198 0.00 0.00 +0.071 A ATOM 33 N LIG 1 -8.916 1.134 -1.445 0.00 0.00 -0.255 NA ATOM 34 C LIG 1 -10.221 1.466 -1.562 0.00 0.00 +0.111 A ATOM 35 C LIG 1 -11.078 1.611 -0.487 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -10.565 1.408 0.786 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -9.222 1.062 0.935 0.00 0.00 +0.028 A ENDBRANCH 29 32 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 6