REMARK Name = BDB005785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.519 0.220 0.030 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.857 1.560 -0.035 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -1.649 1.640 -1.179 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.131 2.868 -1.633 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -1.773 3.971 -0.880 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -1.024 3.900 0.246 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -1.863 0.407 -1.730 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -0.568 2.708 0.711 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.212 -0.436 -0.968 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -1.162 -1.790 -1.103 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -2.433 -2.462 -0.733 0.00 0.00 +0.108 C ATOM 12 C LIG 1 -2.470 -3.877 -1.324 0.00 0.00 +0.141 C ATOM 13 C LIG 1 -3.656 -4.486 -0.601 0.00 0.00 +0.070 C ATOM 14 C LIG 1 -3.449 -3.996 0.829 0.00 0.00 +0.170 C ATOM 15 F LIG 1 -2.720 -4.931 1.502 0.00 0.00 -0.245 F ATOM 16 O LIG 1 -2.617 -3.857 -2.741 0.00 0.00 -0.373 OA ATOM 17 C LIG 1 -1.887 -2.758 -3.330 0.00 0.00 +0.179 C ATOM 18 C LIG 1 -2.614 -2.712 0.757 0.00 0.00 +0.062 C ATOM 19 C LIG 1 -0.715 -2.237 -2.464 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 20 ATOM 20 C LIG 1 -2.200 5.339 -1.263 0.00 0.00 +0.201 A ATOM 21 N LIG 1 -3.111 5.550 -2.228 0.00 0.00 -0.270 N ATOM 22 H LIG 1 -3.642 4.904 -2.783 0.00 0.00 +0.174 HD ATOM 23 C LIG 1 -3.284 6.878 -2.313 0.00 0.00 +0.440 A ATOM 24 O LIG 1 -4.056 7.443 -3.072 0.00 0.00 -0.221 OA ATOM 25 O LIG 1 -2.458 7.487 -1.407 0.00 0.00 -0.295 OA ATOM 26 N LIG 1 -1.764 6.435 -0.732 0.00 0.00 -0.053 NA ENDBRANCH 5 20 BRANCH 8 27 ATOM 27 C LIG 1 0.166 2.761 1.964 0.00 0.00 +0.022 A ATOM 28 C LIG 1 1.393 3.430 2.063 0.00 0.00 +0.033 A ATOM 29 C LIG 1 2.067 3.467 3.280 0.00 0.00 +0.060 A ATOM 30 CL LIG 1 3.586 4.255 3.414 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 1.491 2.842 4.374 0.00 0.00 +0.130 A ATOM 32 N LIG 1 0.299 2.200 4.330 0.00 0.00 -0.261 NA ATOM 33 C LIG 1 -0.340 2.198 3.135 0.00 0.00 +0.120 A ENDBRANCH 8 27 BRANCH 1 34 ATOM 34 C LIG 1 0.420 -0.416 0.940 0.00 0.00 +0.128 C BRANCH 34 39 ATOM 35 C LIG 1 5.589 -1.956 -0.257 0.00 0.00 +0.007 C ATOM 36 C LIG 1 4.271 -2.007 0.517 0.00 0.00 -0.014 C ATOM 37 C LIG 1 3.062 -2.068 -0.435 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.430 -0.696 -0.646 0.00 0.00 +0.005 C ATOM 39 C LIG 1 1.903 -0.087 0.670 0.00 0.00 +0.009 C ATOM 40 C LIG 1 2.745 -0.530 1.885 0.00 0.00 +0.005 C ATOM 41 C LIG 1 4.188 -0.825 1.499 0.00 0.00 +0.003 C ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 5