REMARK Name = BDB041147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.589 -0.268 -0.355 0.00 0.00 +0.169 A ATOM 2 N LIG 1 -2.373 -0.850 -0.405 0.00 0.00 -0.209 NA ATOM 3 C LIG 1 -1.937 -1.514 0.688 0.00 0.00 +0.167 A ATOM 4 C LIG 1 -2.704 -1.540 1.855 0.00 0.00 +0.179 A ATOM 5 C LIG 1 -3.940 -0.928 1.790 0.00 0.00 +0.162 A ATOM 6 N LIG 1 -4.406 -0.276 0.710 0.00 0.00 -0.232 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -5.091 0.020 -2.316 0.00 0.00 +0.229 A ATOM 8 C LIG 1 -4.030 0.455 -1.534 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -3.413 1.630 -1.964 0.00 0.00 +0.062 A ATOM 10 N LIG 1 -3.836 2.286 -3.078 0.00 0.00 -0.239 NA ATOM 11 C LIG 1 -4.877 1.771 -3.740 0.00 0.00 +0.225 A ATOM 12 N LIG 1 -5.535 0.657 -3.419 0.00 0.00 -0.201 NA BRANCH 9 13 ATOM 13 C LIG 1 -2.226 2.236 -1.235 0.00 0.00 +0.039 C ATOM 14 C LIG 1 -2.387 2.795 0.161 0.00 0.00 +0.010 C ATOM 15 C LIG 1 -2.164 3.727 -0.990 0.00 0.00 +0.010 C ENDBRANCH 9 13 BRANCH 7 17 ATOM 16 C LIG 1 -6.774 -1.549 -2.815 0.00 0.00 +0.279 C ATOM 17 O LIG 1 -5.707 -1.167 -1.954 0.00 0.00 -0.479 OA ENDBRANCH 7 17 ENDBRANCH 1 8 BRANCH 3 18 ATOM 18 N LIG 1 -0.697 -2.203 0.608 0.00 0.00 -0.315 N ATOM 19 C LIG 1 -0.934 -3.653 0.608 0.00 0.00 +0.131 C BRANCH 18 20 ATOM 20 C LIG 1 0.174 -1.753 -0.497 0.00 0.00 +0.110 C BRANCH 20 21 ATOM 21 C LIG 1 0.812 -0.378 -0.200 0.00 0.00 +0.009 C ATOM 22 C LIG 1 1.751 -0.451 1.018 0.00 0.00 +0.024 C ATOM 23 C LIG 1 2.918 0.520 0.882 0.00 0.00 +0.108 C ATOM 24 N LIG 1 3.739 0.148 -0.282 0.00 0.00 -0.301 N ATOM 25 C LIG 1 3.005 -0.256 -1.492 0.00 0.00 +0.108 C ATOM 26 C LIG 1 1.541 0.172 -1.438 0.00 0.00 +0.024 C BRANCH 24 27 ATOM 27 C LIG 1 4.869 0.891 -0.444 0.00 0.00 +0.198 A ATOM 28 N LIG 1 5.959 0.450 -1.161 0.00 0.00 -0.321 N ATOM 29 C LIG 1 6.142 -0.853 -1.748 0.00 0.00 +0.151 C ATOM 30 C LIG 1 6.908 1.437 -1.143 0.00 0.00 +0.120 A ATOM 31 C LIG 1 6.383 2.447 -0.357 0.00 0.00 +0.163 A ATOM 32 N LIG 1 5.125 2.067 0.087 0.00 0.00 -0.210 NA BRANCH 31 33 ATOM 33 C LIG 1 7.006 3.755 0.027 0.00 0.00 +0.436 C ATOM 34 F LIG 1 7.463 3.749 1.308 0.00 0.00 -0.164 F ATOM 35 F LIG 1 6.146 4.803 -0.083 0.00 0.00 -0.164 F ATOM 36 F LIG 1 8.078 4.055 -0.759 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 4 37 ATOM 37 O LIG 1 -2.383 -2.144 3.037 0.00 0.00 -0.484 OA BRANCH 37 38 ATOM 38 C LIG 1 -1.164 -1.686 3.646 0.00 0.00 +0.168 C ATOM 39 C LIG 1 -1.287 -0.240 4.126 0.00 0.00 +0.051 C ATOM 40 C LIG 1 -0.909 -2.610 4.837 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 10