REMARK Name = BDB005758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.298 0.313 0.281 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.014 0.371 0.718 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.555 1.569 0.287 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.461 2.125 -0.487 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.273 3.336 -1.153 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.968 3.924 -0.991 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.959 3.396 -0.235 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.781 2.226 0.432 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.581 1.341 -0.481 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 16 ATOM 10 C LIG 1 6.242 0.651 0.842 0.00 0.00 +0.132 C ATOM 11 N LIG 1 4.964 -0.039 0.827 0.00 0.00 -0.298 N ATOM 12 C LIG 1 4.285 -0.180 -0.455 0.00 0.00 +0.096 C ATOM 13 C LIG 1 3.121 -1.171 -0.364 0.00 0.00 +0.097 C ATOM 14 C LIG 1 2.698 -1.375 -1.811 0.00 0.00 +0.024 C ATOM 15 C LIG 1 4.011 -1.253 -2.601 0.00 0.00 +0.004 C ATOM 16 N LIG 1 2.111 -0.729 0.608 0.00 0.00 -0.287 N ATOM 17 C LIG 1 2.757 -0.595 1.952 0.00 0.00 +0.204 C ATOM 18 C LIG 1 5.083 -0.775 -1.611 0.00 0.00 +0.024 C ATOM 19 C LIG 1 4.154 0.083 1.970 0.00 0.00 +0.233 C ATOM 20 O LIG 1 4.562 0.612 3.008 0.00 0.00 -0.274 OA ENDBRANCH 1 16 BRANCH 6 21 ATOM 21 C LIG 1 -1.300 5.207 -1.656 0.00 0.00 +0.201 A ATOM 22 N LIG 1 -0.348 5.991 -2.187 0.00 0.00 -0.270 N ATOM 23 H LIG 1 0.652 5.897 -2.189 0.00 0.00 +0.174 HD ATOM 24 C LIG 1 -0.969 7.073 -2.681 0.00 0.00 +0.440 A ATOM 25 O LIG 1 -0.418 8.021 -3.219 0.00 0.00 -0.221 OA ATOM 26 O LIG 1 -2.315 6.938 -2.475 0.00 0.00 -0.295 OA ATOM 27 N LIG 1 -2.491 5.696 -1.789 0.00 0.00 -0.053 NA ENDBRANCH 6 21 BRANCH 8 28 ATOM 28 C LIG 1 -2.897 1.790 1.251 0.00 0.00 +0.022 A ATOM 29 C LIG 1 -2.858 1.850 2.651 0.00 0.00 +0.033 A ATOM 30 C LIG 1 -3.955 1.422 3.393 0.00 0.00 +0.060 A ATOM 31 CL LIG 1 -3.914 1.463 5.108 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 -5.069 0.950 2.718 0.00 0.00 +0.130 A ATOM 33 N LIG 1 -5.157 0.889 1.369 0.00 0.00 -0.261 NA ATOM 34 C LIG 1 -4.081 1.333 0.672 0.00 0.00 +0.120 A ENDBRANCH 8 28 BRANCH 2 35 ATOM 35 C LIG 1 -0.699 -0.696 1.430 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -1.646 -1.530 0.548 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -2.538 -2.411 1.437 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -3.478 -3.286 0.613 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -2.706 -4.151 -0.391 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -3.668 -4.985 -1.236 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -1.817 -3.280 -1.285 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -0.878 -2.396 -0.464 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 5