REMARK Name = BDB005819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.304 0.983 -0.274 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.987 0.829 0.203 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.807 1.686 -0.515 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.963 2.191 -1.502 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -1.447 3.044 -2.493 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.794 3.343 -2.423 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.618 2.878 -1.455 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -3.153 2.064 -0.471 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.319 1.748 -1.338 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 17 ATOM 10 N LIG 1 6.402 -0.614 0.629 0.00 0.00 -0.299 N ATOM 11 H LIG 1 5.911 -1.479 0.790 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 5.678 0.490 1.005 0.00 0.00 +0.302 C ATOM 13 N LIG 1 4.320 0.388 0.777 0.00 0.00 -0.282 N ATOM 14 C LIG 1 3.452 1.478 1.216 0.00 0.00 +0.131 C ATOM 15 C LIG 1 2.009 0.993 1.498 0.00 0.00 +0.091 C ATOM 16 C LIG 1 1.220 2.150 2.122 0.00 0.00 +0.029 C ATOM 17 N LIG 1 1.375 0.346 0.284 0.00 0.00 -0.292 N ATOM 18 C LIG 1 2.384 -0.131 -0.728 0.00 0.00 +0.091 C ATOM 19 C LIG 1 1.810 -1.266 -1.582 0.00 0.00 +0.029 C ATOM 20 C LIG 1 3.679 -0.637 -0.048 0.00 0.00 +0.131 C ATOM 21 O LIG 1 6.197 1.484 1.504 0.00 0.00 -0.253 OA BRANCH 10 22 ATOM 22 C LIG 1 7.832 -0.646 0.872 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 23 C LIG 1 8.152 -3.161 0.683 0.00 0.00 +0.005 C ATOM 24 C LIG 1 8.520 -1.791 0.133 0.00 0.00 +0.015 C ENDBRANCH 22 24 ENDBRANCH 10 22 ENDBRANCH 1 17 BRANCH 6 25 ATOM 25 C LIG 1 -3.441 4.222 -3.428 0.00 0.00 +0.201 A ATOM 26 N LIG 1 -2.719 4.956 -4.291 0.00 0.00 -0.270 N ATOM 27 H LIG 1 -1.726 5.071 -4.383 0.00 0.00 +0.174 HD ATOM 28 C LIG 1 -3.594 5.645 -5.039 0.00 0.00 +0.440 A ATOM 29 O LIG 1 -3.301 6.439 -5.919 0.00 0.00 -0.221 OA ATOM 30 O LIG 1 -4.863 5.313 -4.647 0.00 0.00 -0.295 OA ATOM 31 N LIG 1 -4.717 4.377 -3.576 0.00 0.00 -0.053 NA ENDBRANCH 6 25 BRANCH 8 32 ATOM 32 C LIG 1 -4.125 1.684 0.540 0.00 0.00 +0.022 A ATOM 33 C LIG 1 -5.245 0.905 0.220 0.00 0.00 +0.033 A ATOM 34 C LIG 1 -6.157 0.558 1.212 0.00 0.00 +0.060 A ATOM 35 CL LIG 1 -7.515 -0.423 0.844 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 -5.932 1.010 2.502 0.00 0.00 +0.130 A ATOM 37 N LIG 1 -4.875 1.780 2.855 0.00 0.00 -0.261 NA ATOM 38 C LIG 1 -4.016 2.116 1.862 0.00 0.00 +0.120 A ENDBRANCH 8 32 BRANCH 2 39 ATOM 39 C LIG 1 -1.391 -0.102 1.246 0.00 0.00 +0.128 C BRANCH 39 40 ATOM 40 C LIG 1 -2.233 -1.289 0.743 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -2.935 -1.991 1.908 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -3.909 -3.067 1.417 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -3.419 -3.850 0.185 0.00 0.00 -0.014 C ATOM 44 C LIG 1 -4.164 -3.432 -1.086 0.00 0.00 +0.007 C ATOM 45 C LIG 1 -1.902 -3.736 0.012 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -1.391 -2.294 -0.062 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 7