REMARK Name = BDB034769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.509 1.746 1.290 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -0.017 2.549 0.959 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 -2.675 -4.064 1.959 0.00 0.00 +0.154 C ATOM 4 N LIG 1 -2.858 -2.672 1.672 0.00 0.00 -0.295 N ATOM 5 C LIG 1 -1.841 -1.712 1.636 0.00 0.00 +0.070 A ATOM 6 C LIG 1 -2.414 -0.487 1.298 0.00 0.00 +0.072 A ATOM 7 C LIG 1 -1.656 0.660 1.173 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -0.267 0.569 1.380 0.00 0.00 +0.034 A ATOM 9 C LIG 1 0.290 -0.680 1.749 0.00 0.00 +0.025 A ATOM 10 N LIG 1 -3.793 -0.688 1.135 0.00 0.00 -0.292 N ATOM 11 C LIG 1 -0.491 -1.837 1.872 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -4.085 -2.057 1.343 0.00 0.00 +0.330 A ATOM 13 O LIG 1 -5.174 -2.599 1.247 0.00 0.00 -0.246 OA BRANCH 10 14 ATOM 14 C LIG 1 -4.750 0.307 0.711 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 -4.831 0.393 -0.816 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -5.721 1.536 -1.337 0.00 0.00 +0.062 C ATOM 17 C LIG 1 -5.122 2.913 -1.035 0.00 0.00 +0.041 C ATOM 18 C LIG 1 -5.926 1.381 -2.848 0.00 0.00 +0.041 C BRANCH 16 19 ATOM 19 O LIG 1 -6.994 1.455 -0.700 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -7.587 2.107 -1.113 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 C LIG 1 1.887 1.903 0.987 0.00 0.00 +0.147 A ATOM 22 C LIG 1 2.466 3.157 1.114 0.00 0.00 +0.099 A ATOM 23 CL LIG 1 1.588 4.563 1.569 0.00 0.00 -0.078 Cl ATOM 24 C LIG 1 3.807 3.232 0.832 0.00 0.00 +0.137 A ATOM 25 N LIG 1 4.550 2.174 0.452 0.00 0.00 -0.221 NA ATOM 26 C LIG 1 3.931 0.988 0.350 0.00 0.00 +0.220 A ATOM 27 N LIG 1 2.624 0.835 0.614 0.00 0.00 -0.198 NA BRANCH 26 28 ATOM 28 N LIG 1 4.672 -0.117 -0.011 0.00 0.00 -0.295 N ATOM 29 C LIG 1 6.042 0.107 -0.487 0.00 0.00 +0.148 C ATOM 30 C LIG 1 6.717 -1.246 -0.765 0.00 0.00 +0.239 C ATOM 31 O LIG 1 6.013 -2.035 -1.759 0.00 0.00 -0.365 OA ATOM 32 C LIG 1 4.612 -1.741 -1.854 0.00 0.00 +0.179 C ATOM 33 C LIG 1 3.977 -1.300 -0.526 0.00 0.00 +0.136 C BRANCH 30 34 ATOM 34 C LIG 1 8.166 -0.999 -1.179 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.249 -0.246 -2.299 0.00 0.00 -0.168 F ATOM 36 F LIG 1 8.825 -2.157 -1.410 0.00 0.00 -0.168 F ATOM 37 F LIG 1 8.843 -0.346 -0.204 0.00 0.00 -0.168 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 1 21 TORSDOF 8