REMARK Name = BDB039128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.660 -0.543 0.884 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -5.588 -0.925 0.098 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -4.374 -0.121 0.186 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -3.160 -0.742 -0.458 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.231 -1.967 -1.162 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -2.086 -2.524 -1.748 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.845 -1.886 -1.676 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.787 -0.672 -0.983 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.244 0.204 -0.689 0.00 0.00 -0.327 N ATOM 10 C LIG 1 -0.306 1.311 -0.067 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -1.590 1.109 0.165 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -4.543 -2.708 -1.236 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -1.908 -0.097 -0.400 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -5.734 -1.766 -1.083 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -6.604 0.324 1.749 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 0.381 2.605 0.293 0.00 0.00 +0.055 C ATOM 17 C LIG 1 0.921 3.359 -0.935 0.00 0.00 +0.012 C ATOM 18 C LIG 1 2.246 4.082 -0.670 0.00 0.00 +0.015 C ATOM 19 C LIG 1 2.293 4.768 0.697 0.00 0.00 +0.098 C ATOM 20 C LIG 1 1.948 3.821 1.860 0.00 0.00 +0.015 C ATOM 21 C LIG 1 1.414 2.459 1.410 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 1.396 5.990 0.684 0.00 0.00 +0.308 C ATOM 23 O LIG 1 0.241 6.062 1.065 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 2.006 7.067 0.150 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 1.322 7.769 0.190 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 -8.921 -0.877 1.396 0.00 0.00 +0.282 C ATOM 27 O LIG 1 -7.795 -1.240 0.597 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 1.631 -0.022 -1.059 0.00 0.00 +0.127 C BRANCH 28 29 ATOM 29 C LIG 1 2.303 -1.218 -0.357 0.00 0.00 +0.013 C ATOM 30 C LIG 1 3.711 -1.431 -0.940 0.00 0.00 +0.040 C ATOM 31 C LIG 1 4.522 -2.460 -0.191 0.00 0.00 -0.044 A ATOM 32 C LIG 1 4.186 -2.851 1.117 0.00 0.00 -0.044 A ATOM 33 C LIG 1 4.982 -3.798 1.779 0.00 0.00 +0.004 A ATOM 34 C LIG 1 6.114 -4.330 1.163 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.459 -3.926 -0.123 0.00 0.00 +0.000 A ATOM 36 C LIG 1 2.953 -2.322 1.806 0.00 0.00 +0.036 C ATOM 37 C LIG 1 5.670 -2.994 -0.796 0.00 0.00 +0.004 A ATOM 38 C LIG 1 2.409 -1.046 1.163 0.00 0.00 +0.010 C ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 6