REMARK Name = BDB049561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.784 0.679 0.714 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.048 0.182 -0.556 0.00 0.00 +0.047 A ATOM 3 C LIG 1 -2.360 -0.154 -0.922 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -3.446 -0.009 -0.042 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.155 0.494 1.232 0.00 0.00 +0.028 A ATOM 6 C LIG 1 -1.846 0.832 1.603 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -4.739 -0.342 -0.445 0.00 0.00 -0.220 N ATOM 8 C LIG 1 -5.940 -0.297 0.394 0.00 0.00 +0.117 C ATOM 9 C LIG 1 -6.870 -1.321 -0.283 0.00 0.00 +0.064 C ATOM 10 C LIG 1 -6.925 -2.640 0.477 0.00 0.00 +0.016 C ATOM 11 C LIG 1 -6.142 -1.503 -1.592 0.00 0.00 +0.144 C ATOM 12 N LIG 1 -4.954 -0.967 -1.637 0.00 0.00 -0.179 NA BRANCH 11 13 ATOM 13 C LIG 1 -6.766 -2.302 -2.704 0.00 0.00 +0.432 C ATOM 14 F LIG 1 -6.672 -3.640 -2.476 0.00 0.00 -0.165 F ATOM 15 F LIG 1 -6.204 -2.073 -3.918 0.00 0.00 -0.165 F ATOM 16 F LIG 1 -8.094 -2.033 -2.830 0.00 0.00 -0.165 F ENDBRANCH 11 13 BRANCH 8 17 ATOM 17 C LIG 1 -6.503 1.125 0.427 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 C LIG 1 -6.999 1.647 -0.896 0.00 0.00 +0.307 C ATOM 19 O LIG 1 -8.126 2.098 -1.047 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -6.104 1.603 -1.902 0.00 0.00 -0.481 OA ATOM 21 H LIG 1 -5.272 1.115 -1.679 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 8 17 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 O LIG 1 0.430 1.046 1.215 0.00 0.00 -0.489 OA BRANCH 22 26 ATOM 23 N LIG 1 4.406 0.304 1.055 0.00 0.00 -0.327 N ATOM 24 C LIG 1 3.654 1.320 1.807 0.00 0.00 +0.109 C ATOM 25 C LIG 1 2.613 1.980 0.912 0.00 0.00 +0.063 C ATOM 26 C LIG 1 1.600 0.948 0.387 0.00 0.00 +0.176 C ATOM 27 C LIG 1 2.145 -0.485 0.446 0.00 0.00 +0.063 C ATOM 28 C LIG 1 3.631 -0.529 0.117 0.00 0.00 +0.109 C BRANCH 23 31 ATOM 29 C LIG 1 7.909 -0.315 -0.069 0.00 0.00 +0.122 A ATOM 30 C LIG 1 6.585 -0.500 0.359 0.00 0.00 +0.071 A ATOM 31 C LIG 1 5.716 0.577 0.625 0.00 0.00 +0.069 A ATOM 32 C LIG 1 6.251 1.864 0.436 0.00 0.00 +0.145 A ATOM 33 F LIG 1 5.498 2.961 0.617 0.00 0.00 -0.204 F ATOM 34 C LIG 1 7.565 2.065 0.010 0.00 0.00 +0.044 A ATOM 35 C LIG 1 8.397 0.976 -0.244 0.00 0.00 +0.048 A BRANCH 29 37 ATOM 36 C LIG 1 9.966 -1.343 -0.678 0.00 0.00 +0.277 C ATOM 37 O LIG 1 8.607 -1.473 -0.277 0.00 0.00 -0.495 OA ENDBRANCH 29 37 ENDBRANCH 23 31 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 9