REMARK Name = BDB043987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.604 -1.403 0.375 0.00 0.00 -0.281 N ATOM 2 C LIG 1 0.374 -0.071 -0.148 0.00 0.00 +0.143 C ATOM 3 C LIG 1 -1.031 -0.187 -0.650 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -1.581 -1.396 -0.471 0.00 0.00 +0.099 C ATOM 5 C LIG 1 -0.498 -2.220 0.165 0.00 0.00 +0.262 C ATOM 6 O LIG 1 -0.566 -3.411 0.422 0.00 0.00 -0.269 OA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.551 1.002 0.916 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -0.082 0.907 2.169 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.121 1.883 3.149 0.00 0.00 +0.015 A ATOM 10 C LIG 1 0.952 2.968 2.882 0.00 0.00 +0.018 A ATOM 11 BR LIG 1 1.248 4.277 4.213 0.00 0.00 -0.050 Br ATOM 12 C LIG 1 1.572 3.093 1.642 0.00 0.00 +0.015 A ATOM 13 C LIG 1 1.371 2.114 0.664 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 14 ATOM 14 C LIG 1 -1.794 0.932 -1.238 0.00 0.00 +0.193 C ATOM 15 O LIG 1 -3.015 0.991 -1.176 0.00 0.00 -0.287 OA BRANCH 14 16 ATOM 16 C LIG 1 -1.052 2.029 -1.886 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -1.272 3.337 -1.445 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -0.571 4.391 -2.032 0.00 0.00 +0.001 A ATOM 19 C LIG 1 0.332 4.137 -3.066 0.00 0.00 +0.000 A ATOM 20 C LIG 1 0.533 2.833 -3.522 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -0.161 1.773 -2.935 0.00 0.00 +0.012 A ENDBRANCH 14 16 ENDBRANCH 3 14 BRANCH 4 22 ATOM 22 N LIG 1 -2.834 -1.854 -0.813 0.00 0.00 -0.333 N ATOM 23 H LIG 1 -3.476 -1.084 -1.032 0.00 0.00 +0.147 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.490 -3.047 -0.292 0.00 0.00 +0.098 C ATOM 25 C LIG 1 -3.195 -4.249 -1.193 0.00 0.00 +0.033 C BRANCH 24 26 ATOM 26 C LIG 1 -4.983 -2.762 -0.167 0.00 0.00 -0.028 A ATOM 27 C LIG 1 -5.535 -2.476 1.095 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -6.896 -2.186 1.232 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.723 -2.173 0.111 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.188 -2.438 -1.150 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.828 -2.724 -1.288 0.00 0.00 +0.005 A ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 4 22 BRANCH 1 32 ATOM 32 C LIG 1 1.931 -1.998 0.468 0.00 0.00 +0.147 C BRANCH 32 34 ATOM 33 C LIG 1 3.900 -0.376 0.478 0.00 0.00 +0.126 A ATOM 34 C LIG 1 2.954 -1.144 1.178 0.00 0.00 +0.012 A ATOM 35 C LIG 1 2.930 -1.091 2.581 0.00 0.00 +0.009 A ATOM 36 C LIG 1 3.836 -0.296 3.280 0.00 0.00 +0.013 A ATOM 37 C LIG 1 4.795 0.451 2.590 0.00 0.00 +0.058 A ATOM 38 C LIG 1 4.822 0.400 1.186 0.00 0.00 +0.058 A BRANCH 37 39 ATOM 39 C LIG 1 5.780 1.327 3.325 0.00 0.00 +0.418 C ATOM 40 F LIG 1 7.065 1.115 2.924 0.00 0.00 -0.166 F ATOM 41 F LIG 1 5.542 2.654 3.121 0.00 0.00 -0.166 F ATOM 42 F LIG 1 5.776 1.146 4.673 0.00 0.00 -0.166 F ENDBRANCH 37 39 BRANCH 33 43 ATOM 43 O LIG 1 3.853 -0.454 -0.889 0.00 0.00 -0.492 OA BRANCH 43 45 ATOM 44 C LIG 1 3.952 0.525 -3.051 0.00 0.00 +0.048 C ATOM 45 C LIG 1 4.451 0.614 -1.620 0.00 0.00 +0.225 C ENDBRANCH 43 45 ENDBRANCH 33 43 ENDBRANCH 32 34 ENDBRANCH 1 32 TORSDOF 11