REMARK Name = BDB006580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.164 -1.299 0.460 0.00 0.00 +0.150 A ATOM 2 N LIG 1 3.959 -0.005 0.099 0.00 0.00 -0.238 NA ATOM 3 C LIG 1 2.710 0.439 -0.198 0.00 0.00 +0.099 A ATOM 4 C LIG 1 1.645 -0.462 -0.082 0.00 0.00 +0.096 A ATOM 5 C LIG 1 1.873 -1.794 0.267 0.00 0.00 +0.095 A ATOM 6 N LIG 1 0.711 -2.516 0.270 0.00 0.00 -0.214 NA ATOM 7 C LIG 1 -0.234 -1.671 -0.057 0.00 0.00 +0.200 A ATOM 8 N LIG 1 0.268 -0.393 -0.204 0.00 0.00 -0.310 N ATOM 9 C LIG 1 3.160 -2.246 0.550 0.00 0.00 +0.065 A ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 2.626 1.819 -0.644 0.00 0.00 +0.022 A ATOM 11 C LIG 1 2.293 2.155 -1.963 0.00 0.00 +0.033 A ATOM 12 C LIG 1 2.236 3.492 -2.346 0.00 0.00 +0.060 A ATOM 13 CL LIG 1 1.802 3.920 -3.950 0.00 0.00 -0.082 Cl ATOM 14 C LIG 1 2.526 4.464 -1.403 0.00 0.00 +0.130 A ATOM 15 N LIG 1 2.872 4.187 -0.124 0.00 0.00 -0.261 NA ATOM 16 C LIG 1 2.932 2.875 0.215 0.00 0.00 +0.120 A ENDBRANCH 3 10 BRANCH 7 17 ATOM 17 N LIG 1 -1.558 -1.939 -0.218 0.00 0.00 -0.289 N ATOM 18 C LIG 1 -1.904 -2.536 -1.545 0.00 0.00 +0.132 C ATOM 19 C LIG 1 -1.781 -4.086 -1.538 0.00 0.00 +0.187 C ATOM 20 O LIG 1 -2.458 -4.715 -0.437 0.00 0.00 -0.376 OA ATOM 21 C LIG 1 -1.956 -4.202 0.804 0.00 0.00 +0.179 C ATOM 22 C LIG 1 -2.175 -2.687 0.907 0.00 0.00 +0.136 C BRANCH 18 23 ATOM 23 C LIG 1 -3.251 -1.988 -2.015 0.00 0.00 -0.025 A ATOM 24 C LIG 1 -3.285 -0.773 -2.726 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -4.493 -0.228 -3.166 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.690 -0.885 -2.902 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -5.679 -2.086 -2.198 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.471 -2.632 -1.757 0.00 0.00 +0.005 A ENDBRANCH 18 23 ENDBRANCH 7 17 BRANCH 1 29 ATOM 29 C LIG 1 5.564 -1.725 0.768 0.00 0.00 +0.358 C ATOM 30 O LIG 1 5.869 -2.866 1.083 0.00 0.00 -0.243 OA BRANCH 29 31 ATOM 31 O LIG 1 6.418 -0.677 0.644 0.00 0.00 -0.460 OA BRANCH 31 33 ATOM 32 C LIG 1 8.486 -1.460 -0.339 0.00 0.00 +0.048 C ATOM 33 C LIG 1 7.798 -0.955 0.915 0.00 0.00 +0.229 C ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 1 29 BRANCH 8 34 ATOM 34 C LIG 1 -0.544 0.794 -0.407 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -0.647 1.730 0.815 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -1.453 1.117 1.978 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -2.937 1.459 1.893 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.184 2.978 1.964 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -3.590 3.413 3.373 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -1.970 3.795 1.488 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.235 3.083 0.360 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 8