REMARK Name = BDB052518 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.407 -0.124 -0.272 0.00 0.00 -0.283 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.511 1.256 0.255 0.00 0.00 +0.181 C BRANCH 2 5 ATOM 3 N LIG 1 -2.890 0.906 -0.061 0.00 0.00 -0.281 N ATOM 4 H LIG 1 -2.508 0.241 -0.733 0.00 0.00 +0.155 HD ATOM 5 C LIG 1 -1.950 1.577 0.695 0.00 0.00 +0.231 C ATOM 6 O LIG 1 -2.170 2.386 1.591 0.00 0.00 -0.274 OA BRANCH 3 9 ATOM 7 C LIG 1 -6.392 1.779 0.922 0.00 0.00 +0.122 A ATOM 8 C LIG 1 -4.994 1.778 0.897 0.00 0.00 +0.072 A ATOM 9 C LIG 1 -4.296 0.953 0.012 0.00 0.00 +0.079 A ATOM 10 C LIG 1 -5.010 0.115 -0.869 0.00 0.00 +0.141 A ATOM 11 C LIG 1 -6.406 0.117 -0.842 0.00 0.00 +0.051 A ATOM 12 C LIG 1 -7.094 0.947 0.051 0.00 0.00 +0.049 A BRANCH 7 14 ATOM 13 C LIG 1 -8.367 2.673 1.906 0.00 0.00 +0.277 C ATOM 14 O LIG 1 -6.948 2.632 1.836 0.00 0.00 -0.495 OA ENDBRANCH 7 14 BRANCH 10 15 ATOM 15 O LIG 1 -4.241 -0.661 -1.704 0.00 0.00 -0.493 OA ATOM 16 C LIG 1 -4.925 -1.492 -2.633 0.00 0.00 +0.277 C ENDBRANCH 10 15 ENDBRANCH 3 9 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -0.433 -1.111 0.826 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 -0.791 -2.474 0.337 0.00 0.00 +0.119 A ATOM 19 O LIG 1 0.220 -3.386 0.246 0.00 0.00 -0.467 OA ATOM 20 C LIG 1 -0.329 -4.541 -0.210 0.00 0.00 +0.195 A ATOM 21 C LIG 1 -1.680 -4.387 -0.411 0.00 0.00 +0.041 A ATOM 22 C LIG 1 -1.982 -3.051 -0.057 0.00 0.00 +0.046 A ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 1 23 ATOM 23 C LIG 1 0.740 -0.293 -1.185 0.00 0.00 +0.120 C BRANCH 23 24 ATOM 24 C LIG 1 2.122 -0.023 -0.622 0.00 0.00 -0.033 A ATOM 25 C LIG 1 2.670 1.269 -0.645 0.00 0.00 +0.008 A ATOM 26 C LIG 1 3.942 1.513 -0.124 0.00 0.00 +0.046 A ATOM 27 C LIG 1 4.694 0.462 0.393 0.00 0.00 +0.122 A ATOM 28 C LIG 1 4.157 -0.819 0.452 0.00 0.00 +0.046 A ATOM 29 C LIG 1 2.884 -1.064 -0.069 0.00 0.00 +0.008 A BRANCH 27 30 ATOM 30 O LIG 1 5.912 0.730 0.944 0.00 0.00 -0.475 OA BRANCH 30 31 ATOM 31 C LIG 1 7.063 0.522 0.094 0.00 0.00 +0.200 C ATOM 32 C LIG 1 6.951 1.135 -1.310 0.00 0.00 +0.067 C ATOM 33 C LIG 1 7.416 -0.968 0.005 0.00 0.00 +0.067 C BRANCH 31 34 ATOM 34 C LIG 1 8.206 1.250 0.818 0.00 0.00 +0.348 C ATOM 35 O LIG 1 9.288 0.783 1.142 0.00 0.00 -0.247 OA BRANCH 34 36 ATOM 36 O LIG 1 7.942 2.550 1.082 0.00 0.00 -0.478 OA ATOM 37 H LIG 1 8.732 2.858 1.571 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 13