REMARK Name = BDB006243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.298 -0.177 0.899 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -1.943 -1.480 0.579 0.00 0.00 -0.254 N ATOM 3 C LIG 1 -1.063 -2.378 -0.075 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -1.222 -3.551 -0.369 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 0.142 -1.604 -0.282 0.00 0.00 +0.154 A ATOM 6 N LIG 1 1.282 -1.799 -0.928 0.00 0.00 -0.161 NA ATOM 7 N LIG 1 2.014 -0.674 -0.626 0.00 0.00 -0.232 N ATOM 8 C LIG 1 1.209 0.324 -0.038 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.035 -0.338 0.268 0.00 0.00 +0.031 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -3.266 -1.790 1.008 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.165 -2.577 0.254 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.897 -3.083 -1.140 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.436 -2.883 0.788 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -5.846 -2.377 2.018 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.986 -1.556 2.729 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.482 -0.905 4.243 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.715 -1.261 2.233 0.00 0.00 +0.043 A ENDBRANCH 2 10 BRANCH 1 21 ATOM 18 C LIG 1 -3.230 3.254 -0.857 0.00 0.00 +0.126 A ATOM 19 C LIG 1 -2.854 3.281 0.483 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -2.229 2.163 1.038 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -1.974 1.018 0.258 0.00 0.00 -0.022 A ATOM 22 C LIG 1 -2.371 1.022 -1.095 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -2.996 2.137 -1.654 0.00 0.00 +0.042 A BRANCH 18 25 ATOM 24 C LIG 1 -4.370 5.306 -1.875 0.00 0.00 +0.135 C ATOM 25 N LIG 1 -3.850 4.365 -1.410 0.00 0.00 -0.350 NA ENDBRANCH 18 25 ENDBRANCH 1 21 BRANCH 7 26 ATOM 26 C LIG 1 3.390 -0.691 -0.974 0.00 0.00 +0.108 A ATOM 27 C LIG 1 4.391 -0.281 -0.081 0.00 0.00 +0.145 A ATOM 28 C LIG 1 5.726 -0.320 -0.506 0.00 0.00 +0.049 A ATOM 29 C LIG 1 6.062 -0.810 -1.774 0.00 0.00 +0.022 A ATOM 30 C LIG 1 5.068 -1.283 -2.632 0.00 0.00 +0.054 A ATOM 31 C LIG 1 3.733 -1.234 -2.228 0.00 0.00 +0.050 A BRANCH 27 32 ATOM 32 O LIG 1 4.007 0.078 1.179 0.00 0.00 -0.493 OA ATOM 33 C LIG 1 5.021 0.181 2.174 0.00 0.00 +0.277 C ENDBRANCH 27 32 BRANCH 30 34 ATOM 34 C LIG 1 5.417 -1.807 -3.920 0.00 0.00 +0.099 C ATOM 35 N LIG 1 5.713 -2.218 -4.964 0.00 0.00 -0.191 NA ENDBRANCH 30 34 ENDBRANCH 7 26 BRANCH 8 36 ATOM 36 C LIG 1 1.476 1.807 0.090 0.00 0.00 +0.032 C ATOM 37 C LIG 1 2.530 2.396 -0.841 0.00 0.00 +0.014 C ATOM 38 C LIG 1 1.682 2.250 1.538 0.00 0.00 +0.014 C ENDBRANCH 8 36 TORSDOF 7