REMARK Name = BDB043978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.611 -0.385 1.465 0.00 0.00 +0.191 C ATOM 2 C LIG 1 0.257 -0.805 1.915 0.00 0.00 +0.283 C ATOM 3 O LIG 1 0.010 -1.541 2.853 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -0.654 -0.218 1.061 0.00 0.00 -0.279 N ATOM 5 C LIG 1 -0.012 0.525 -0.004 0.00 0.00 +0.145 C ATOM 6 C LIG 1 1.423 0.379 0.382 0.00 0.00 +0.071 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -0.472 1.972 -0.072 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -0.651 2.575 -1.329 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.060 3.906 -1.433 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -1.286 4.649 -0.278 0.00 0.00 +0.018 A ATOM 11 BR LIG 1 -1.843 6.450 -0.417 0.00 0.00 -0.050 Br ATOM 12 C LIG 1 -1.101 4.077 0.979 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -0.691 2.745 1.081 0.00 0.00 +0.007 A ENDBRANCH 5 7 BRANCH 6 14 ATOM 14 C LIG 1 2.470 0.929 -0.495 0.00 0.00 +0.195 C ATOM 15 O LIG 1 2.322 0.889 -1.715 0.00 0.00 -0.287 OA BRANCH 14 16 ATOM 16 C LIG 1 3.692 1.537 0.086 0.00 0.00 +0.022 A ATOM 17 C LIG 1 3.669 2.234 1.301 0.00 0.00 +0.012 A ATOM 18 C LIG 1 4.842 2.808 1.797 0.00 0.00 +0.001 A ATOM 19 C LIG 1 6.032 2.703 1.078 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.054 2.026 -0.142 0.00 0.00 +0.001 A ATOM 21 C LIG 1 4.886 1.449 -0.640 0.00 0.00 +0.012 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 22 ATOM 22 O LIG 1 2.817 -0.739 1.999 0.00 0.00 -0.484 OA BRANCH 22 24 ATOM 23 C LIG 1 3.004 -2.006 4.034 0.00 0.00 +0.051 C ATOM 24 C LIG 1 2.923 -2.071 2.514 0.00 0.00 +0.168 C ATOM 25 C LIG 1 4.205 -2.667 1.940 0.00 0.00 +0.051 C ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 4 26 ATOM 26 C LIG 1 -2.064 -0.556 1.038 0.00 0.00 +0.148 C BRANCH 26 27 ATOM 27 C LIG 1 -2.375 -1.669 0.066 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -2.808 -1.407 -1.241 0.00 0.00 +0.126 A ATOM 29 C LIG 1 -3.031 -2.455 -2.138 0.00 0.00 +0.058 A ATOM 30 C LIG 1 -2.858 -3.789 -1.735 0.00 0.00 +0.058 A ATOM 31 C LIG 1 -2.452 -4.052 -0.420 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -2.203 -3.003 0.467 0.00 0.00 +0.009 A BRANCH 30 33 ATOM 33 C LIG 1 -3.128 -4.923 -2.692 0.00 0.00 +0.418 C ATOM 34 F LIG 1 -2.268 -5.968 -2.538 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -4.378 -5.440 -2.538 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.036 -4.556 -4.001 0.00 0.00 -0.166 F ENDBRANCH 30 33 BRANCH 28 37 ATOM 37 O LIG 1 -2.902 -0.100 -1.634 0.00 0.00 -0.489 OA BRANCH 37 38 ATOM 38 C LIG 1 -4.158 0.269 -2.223 0.00 0.00 +0.167 C ATOM 39 C LIG 1 -3.879 0.835 -3.610 0.00 0.00 +0.051 C ATOM 40 C LIG 1 -4.791 1.331 -1.329 0.00 0.00 +0.051 C ENDBRANCH 37 38 ENDBRANCH 28 37 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 10