REMARK Name = BDB038788 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.114 -0.040 -1.764 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.102 0.295 -0.626 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -3.379 0.607 -1.039 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -3.652 0.331 -1.977 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.767 0.281 0.559 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -4.484 0.713 -0.080 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C LIG 1 -5.306 -0.580 -0.231 0.00 0.00 +0.231 C ATOM 8 O LIG 1 -5.283 -1.269 -1.250 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -6.096 -0.930 0.824 0.00 0.00 -0.328 N ATOM 10 H LIG 1 -6.298 -0.290 1.584 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 -6.702 -1.732 0.712 0.00 0.00 +0.145 HD ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 -5.339 1.950 -0.388 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 -6.334 2.284 0.699 0.00 0.00 -0.045 A ATOM 14 C LIG 1 -7.706 2.088 0.494 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -8.620 2.370 1.510 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -8.172 2.853 2.738 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.810 3.058 2.950 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.894 2.777 1.936 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 20 ATOM 19 C LIG 1 0.904 1.292 -1.283 0.00 0.00 +0.230 C ATOM 20 N LIG 1 0.238 0.085 -1.220 0.00 0.00 -0.302 N ATOM 21 H LIG 1 0.379 -0.426 -0.357 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 0.558 2.210 -2.022 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 2.155 1.383 -0.381 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 1.850 0.909 0.983 0.00 0.00 -0.320 NA ATOM 25 H LIG 1 0.938 1.268 1.276 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 1.802 -0.106 1.024 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 3.307 0.584 -1.006 0.00 0.00 +0.029 C BRANCH 27 28 ATOM 28 C LIG 1 4.615 0.570 -0.202 0.00 0.00 +0.023 C BRANCH 28 29 ATOM 29 C LIG 1 5.183 1.961 0.064 0.00 0.00 +0.115 C BRANCH 29 30 ATOM 30 N LIG 1 6.472 1.915 0.773 0.00 0.00 -0.356 N ATOM 31 H LIG 1 6.592 2.853 1.157 0.00 0.00 +0.162 HD BRANCH 30 34 ATOM 32 N LIG 1 8.301 2.710 -0.325 0.00 0.00 -0.269 NA ATOM 33 H LIG 1 9.114 2.391 -0.853 0.00 0.00 +0.190 HD ATOM 34 C LIG 1 7.599 1.701 0.051 0.00 0.00 +0.191 C BRANCH 34 35 ATOM 35 N LIG 1 7.943 0.418 -0.201 0.00 0.00 -0.348 N ATOM 36 H LIG 1 8.823 0.317 -0.697 0.00 0.00 +0.163 HD BRANCH 35 37 ATOM 37 C LIG 1 7.777 -0.631 0.825 0.00 0.00 +0.228 C BRANCH 37 38 ATOM 38 C LIG 1 8.073 -2.034 0.300 0.00 0.00 +0.407 C ATOM 39 F LIG 1 9.310 -2.090 -0.251 0.00 0.00 -0.169 F ATOM 40 F LIG 1 8.033 -2.945 1.299 0.00 0.00 -0.169 F ATOM 41 F LIG 1 7.186 -2.421 -0.642 0.00 0.00 -0.169 F ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 1 42 ATOM 42 C LIG 1 -1.376 -1.432 -2.365 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -1.095 -2.596 -1.439 0.00 0.00 -0.044 A ATOM 44 C LIG 1 0.198 -3.139 -1.354 0.00 0.00 +0.027 A ATOM 45 C LIG 1 0.460 -4.196 -0.482 0.00 0.00 +0.083 A ATOM 46 CL LIG 1 2.058 -4.835 -0.382 0.00 0.00 -0.080 Cl ATOM 47 C LIG 1 -0.564 -4.722 0.305 0.00 0.00 +0.135 A ATOM 48 C LIG 1 -1.849 -4.200 0.226 0.00 0.00 +0.047 A ATOM 49 C LIG 1 -2.115 -3.140 -0.644 0.00 0.00 +0.007 A BRANCH 47 50 ATOM 50 O LIG 1 -0.355 -5.757 1.175 0.00 0.00 -0.505 OA ATOM 51 H LIG 1 0.583 -6.012 1.099 0.00 0.00 +0.292 HD ENDBRANCH 47 50 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 19