REMARK Name = BDB005742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.442 0.135 1.631 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.167 0.526 1.244 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.256 1.817 0.736 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -1.631 2.049 0.689 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -2.147 3.217 0.133 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.209 4.108 -0.339 0.00 0.00 +0.112 A ATOM 7 N LIG 1 0.134 3.934 -0.260 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 0.643 2.805 0.306 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.327 1.035 1.275 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.640 5.369 -0.963 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.714 6.241 -1.381 0.00 0.00 -0.270 N ATOM 12 H LIG 1 0.285 6.140 -1.315 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.372 7.287 -1.899 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.867 8.287 -2.382 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.721 7.043 -1.796 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.854 5.761 -1.168 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 2.090 2.796 0.451 0.00 0.00 +0.022 A ATOM 18 C LIG 1 2.938 2.868 -0.663 0.00 0.00 +0.033 A ATOM 19 C LIG 1 4.318 2.887 -0.487 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 5.368 2.945 -1.842 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 4.820 2.849 0.804 0.00 0.00 +0.130 A ATOM 22 N LIG 1 4.041 2.805 1.910 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 2.701 2.801 1.706 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -1.695 -2.322 1.737 0.00 0.00 +0.109 C ATOM 25 N LIG 1 -1.689 -0.981 2.370 0.00 0.00 -0.294 N ATOM 26 C LIG 1 -2.803 -0.896 3.336 0.00 0.00 +0.108 C ATOM 27 C LIG 1 -3.502 -2.250 3.299 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -2.427 -3.185 2.780 0.00 0.00 +0.029 C BRANCH 24 33 ATOM 29 C LIG 1 -4.408 -1.917 -2.500 0.00 0.00 +0.172 C ATOM 30 N LIG 1 -3.477 -2.337 -1.482 0.00 0.00 -0.274 N ATOM 31 N LIG 1 -2.652 -3.372 -1.719 0.00 0.00 -0.180 NA ATOM 32 C LIG 1 -1.940 -3.469 -0.595 0.00 0.00 +0.139 A ATOM 33 C LIG 1 -2.301 -2.499 0.372 0.00 0.00 +0.010 A ATOM 34 C LIG 1 -3.317 -1.793 -0.243 0.00 0.00 +0.113 A ENDBRANCH 24 33 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 1.029 -0.285 1.403 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 1.318 -1.229 0.217 0.00 0.00 +0.009 C ATOM 37 C LIG 1 2.294 -2.333 0.653 0.00 0.00 +0.005 C ATOM 38 C LIG 1 2.600 -3.303 -0.487 0.00 0.00 +0.003 C ATOM 39 C LIG 1 3.135 -2.574 -1.725 0.00 0.00 -0.014 C ATOM 40 C LIG 1 3.376 -3.556 -2.869 0.00 0.00 +0.007 C ATOM 41 C LIG 1 2.171 -1.463 -2.158 0.00 0.00 +0.003 C ATOM 42 C LIG 1 1.873 -0.497 -1.012 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 6