REMARK Name = BDB010885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.439 -0.108 -0.182 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.138 0.364 -0.032 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.225 1.696 0.358 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -1.569 1.999 0.234 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -2.102 3.212 0.443 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.193 4.120 0.798 0.00 0.00 +0.202 A ATOM 7 N LIG 1 0.135 3.935 0.977 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 0.647 2.698 0.774 0.00 0.00 +0.101 A ATOM 9 N LIG 1 -2.292 0.902 -0.098 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.672 5.498 1.046 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -0.788 6.437 1.427 0.00 0.00 -0.269 N ATOM 12 H LIG 1 0.200 6.316 1.575 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.473 7.576 1.585 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.006 8.650 1.930 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.792 7.334 1.294 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.881 5.947 0.943 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 2.067 2.546 1.059 0.00 0.00 +0.004 A ATOM 18 C LIG 1 3.030 3.135 0.224 0.00 0.00 +0.030 A ATOM 19 C LIG 1 4.389 2.996 0.505 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 5.552 3.700 -0.548 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 4.811 2.287 1.627 0.00 0.00 +0.020 A ATOM 22 C LIG 1 3.867 1.719 2.480 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.505 1.854 2.200 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -2.594 -1.617 -1.783 0.00 0.00 +0.050 C ATOM 25 C LIG 1 -1.943 -1.535 -0.393 0.00 0.00 +0.123 C BRANCH 25 26 ATOM 26 C LIG 1 -2.948 -1.912 0.752 0.00 0.00 +0.028 C ATOM 27 C LIG 1 -2.293 -1.793 2.155 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -2.973 -2.630 3.241 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -4.453 -2.830 2.960 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -4.676 -3.562 1.637 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -3.573 -3.312 0.602 0.00 0.00 +0.007 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 O LIG 1 -0.853 -2.450 -0.364 0.00 0.00 -0.381 OA ATOM 33 H LIG 1 -1.198 -3.324 -0.616 0.00 0.00 +0.211 HD ENDBRANCH 25 32 ENDBRANCH 1 25 BRANCH 2 34 ATOM 34 C LIG 1 1.118 -0.331 -0.276 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 1.848 0.121 -1.565 0.00 0.00 +0.009 C ATOM 36 C LIG 1 1.157 -0.349 -2.850 0.00 0.00 +0.005 C ATOM 37 C LIG 1 1.259 -1.854 -3.108 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.539 -2.494 -2.550 0.00 0.00 -0.014 C ATOM 39 C LIG 1 2.942 -3.713 -3.377 0.00 0.00 +0.007 C ATOM 40 C LIG 1 3.673 -1.473 -2.478 0.00 0.00 +0.003 C ATOM 41 C LIG 1 3.332 -0.310 -1.543 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7