REMARK Name = BDB058822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.103 0.433 0.945 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -1.837 -0.751 1.119 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.178 -1.982 1.067 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.198 -2.041 0.815 0.00 0.00 +0.049 A ATOM 5 C LIG 1 0.929 -0.869 0.625 0.00 0.00 +0.122 A ATOM 6 C LIG 1 0.274 0.363 0.691 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -2.290 2.377 -0.069 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -1.743 1.754 0.994 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -2.899 3.700 0.212 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -2.831 4.328 1.254 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.580 4.189 -0.837 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -3.918 5.047 -0.504 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -2.357 1.819 -1.469 0.00 0.00 +0.042 C BRANCH 13 15 ATOM 14 C LIG 1 -1.379 1.856 -3.791 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -1.307 2.445 -2.390 0.00 0.00 +0.001 C ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 -3.178 -0.622 1.378 0.00 0.00 -0.491 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.011 -1.666 0.871 0.00 0.00 +0.232 C BRANCH 17 18 ATOM 18 C LIG 1 -5.463 -1.168 0.846 0.00 0.00 +0.029 C ATOM 19 C LIG 1 -5.623 0.064 -0.059 0.00 0.00 +0.022 C ATOM 20 C LIG 1 -7.091 0.479 -0.181 0.00 0.00 +0.084 C ATOM 21 N LIG 1 -7.988 -0.603 -0.607 0.00 0.00 -0.305 NA ATOM 22 C LIG 1 -7.835 -0.927 -2.022 0.00 0.00 +0.104 C ATOM 23 C LIG 1 -7.848 -1.780 0.257 0.00 0.00 +0.084 C ATOM 24 C LIG 1 -6.410 -2.286 0.394 0.00 0.00 +0.022 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 25 ATOM 25 O LIG 1 2.269 -0.787 0.369 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 3.011 -2.005 0.377 0.00 0.00 +0.264 C BRANCH 26 27 ATOM 27 C LIG 1 4.471 -1.682 0.166 0.00 0.00 -0.010 A ATOM 28 C LIG 1 5.141 -0.811 1.037 0.00 0.00 +0.020 A ATOM 29 C LIG 1 6.512 -0.504 0.873 0.00 0.00 +0.042 A ATOM 30 C LIG 1 7.221 -1.092 -0.191 0.00 0.00 +0.075 A ATOM 31 N LIG 1 8.523 -0.853 -0.416 0.00 0.00 -0.242 NA ATOM 32 C LIG 1 9.195 -0.011 0.417 0.00 0.00 +0.148 A ATOM 33 C LIG 1 8.569 0.620 1.489 0.00 0.00 +0.078 A ATOM 34 C LIG 1 6.549 -1.955 -1.045 0.00 0.00 +0.029 A ATOM 35 C LIG 1 7.220 0.373 1.725 0.00 0.00 +0.131 A ATOM 36 C LIG 1 5.193 -2.257 -0.879 0.00 0.00 +0.009 A BRANCH 32 37 ATOM 37 C LIG 1 10.666 0.278 0.153 0.00 0.00 +0.434 C ATOM 38 F LIG 1 11.404 0.317 1.303 0.00 0.00 -0.164 F ATOM 39 F LIG 1 10.859 1.493 -0.440 0.00 0.00 -0.164 F ATOM 40 F LIG 1 11.285 -0.634 -0.648 0.00 0.00 -0.164 F ENDBRANCH 32 37 BRANCH 35 41 ATOM 41 O LIG 1 6.502 0.929 2.756 0.00 0.00 -0.494 OA ATOM 42 C LIG 1 7.165 1.862 3.601 0.00 0.00 +0.277 C ENDBRANCH 35 41 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 5 25 TORSDOF 13