REMARK Name = BDB039126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.332 0.084 1.299 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -5.363 -0.655 0.644 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -4.008 -0.115 0.629 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -3.067 -0.802 -0.327 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -3.462 -1.929 -1.085 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -2.572 -2.539 -1.979 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -1.262 -2.078 -2.135 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -0.874 -0.975 -1.364 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.312 -0.263 -1.255 0.00 0.00 -0.323 N ATOM 10 C LIG 1 0.122 0.737 -0.315 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -1.115 0.693 0.147 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -4.876 -2.443 -0.973 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -1.741 -0.347 -0.481 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -5.506 -2.079 0.368 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -6.157 1.218 1.729 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 1.112 1.753 0.201 0.00 0.00 +0.056 C ATOM 17 C LIG 1 1.866 2.553 -0.861 0.00 0.00 +0.026 C ATOM 18 C LIG 1 2.619 3.747 -0.240 0.00 0.00 +0.098 C ATOM 19 C LIG 1 3.123 3.455 1.186 0.00 0.00 +0.015 C ATOM 20 C LIG 1 3.348 1.965 1.422 0.00 0.00 +0.001 C ATOM 21 C LIG 1 2.049 1.171 1.271 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 1.769 5.002 -0.279 0.00 0.00 +0.308 C ATOM 23 O LIG 1 1.350 5.646 0.667 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 1.512 5.407 -1.540 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 0.960 6.209 -1.419 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 -8.539 0.151 2.079 0.00 0.00 +0.282 C ATOM 27 O LIG 1 -7.513 -0.586 1.414 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 1.484 -0.531 -2.078 0.00 0.00 +0.158 C BRANCH 28 29 ATOM 29 C LIG 1 2.600 -1.233 -1.345 0.00 0.00 -0.027 A ATOM 30 C LIG 1 3.925 -0.800 -1.509 0.00 0.00 +0.009 A ATOM 31 C LIG 1 4.982 -1.452 -0.863 0.00 0.00 +0.046 A ATOM 32 C LIG 1 4.732 -2.555 -0.048 0.00 0.00 +0.127 A ATOM 33 C LIG 1 3.422 -3.016 0.089 0.00 0.00 +0.046 A ATOM 34 C LIG 1 2.365 -2.365 -0.553 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 5.670 -3.281 0.630 0.00 0.00 -0.434 OA BRANCH 35 36 ATOM 36 C LIG 1 6.914 -2.641 0.856 0.00 0.00 +0.541 C ATOM 37 F LIG 1 7.612 -3.409 1.731 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.626 -2.626 -0.298 0.00 0.00 -0.166 F ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8