REMARK Name = BDB043980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.489 -1.169 -0.956 0.00 0.00 -0.279 N ATOM 2 C LIG 1 -0.222 -0.683 0.207 0.00 0.00 +0.145 C ATOM 3 C LIG 1 -1.535 -0.314 -0.400 0.00 0.00 +0.071 C ATOM 4 C LIG 1 -1.597 -0.544 -1.715 0.00 0.00 +0.191 C ATOM 5 C LIG 1 -0.256 -1.042 -2.114 0.00 0.00 +0.283 C ATOM 6 O LIG 1 0.110 -1.266 -3.253 0.00 0.00 -0.267 OA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -0.323 -1.713 1.315 0.00 0.00 -0.022 A ATOM 8 C LIG 1 -0.730 -3.035 1.062 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.832 -3.961 2.102 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -0.534 -3.573 3.406 0.00 0.00 +0.018 A ATOM 11 BR LIG 1 -0.674 -4.824 4.815 0.00 0.00 -0.050 Br ATOM 12 C LIG 1 -0.135 -2.267 3.679 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -0.032 -1.341 2.639 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 14 ATOM 14 C LIG 1 -2.667 0.196 0.389 0.00 0.00 +0.195 C ATOM 15 O LIG 1 -3.791 -0.283 0.289 0.00 0.00 -0.287 OA BRANCH 14 16 ATOM 16 C LIG 1 -2.393 1.265 1.378 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -1.512 2.316 1.097 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -1.268 3.295 2.061 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -1.909 3.232 3.298 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -2.803 2.196 3.572 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -3.051 1.216 2.611 0.00 0.00 +0.012 A ENDBRANCH 14 16 ENDBRANCH 3 14 BRANCH 1 22 ATOM 22 C LIG 1 1.923 -1.394 -0.954 0.00 0.00 +0.148 C BRANCH 22 24 ATOM 23 C LIG 1 3.247 0.456 0.208 0.00 0.00 +0.125 A ATOM 24 C LIG 1 2.706 -0.098 -0.967 0.00 0.00 +0.012 A ATOM 25 C LIG 1 2.867 0.584 -2.185 0.00 0.00 +0.009 A ATOM 26 C LIG 1 3.559 1.792 -2.241 0.00 0.00 +0.013 A ATOM 27 C LIG 1 4.110 2.344 -1.079 0.00 0.00 +0.058 A ATOM 28 C LIG 1 3.942 1.669 0.144 0.00 0.00 +0.058 A BRANCH 27 29 ATOM 29 C LIG 1 4.835 3.666 -1.127 0.00 0.00 +0.418 C ATOM 30 F LIG 1 5.816 3.769 -0.188 0.00 0.00 -0.166 F ATOM 31 F LIG 1 3.998 4.717 -0.908 0.00 0.00 -0.166 F ATOM 32 F LIG 1 5.437 3.908 -2.325 0.00 0.00 -0.166 F ENDBRANCH 27 29 BRANCH 23 34 ATOM 33 C LIG 1 3.624 0.230 2.558 0.00 0.00 +0.277 C ATOM 34 O LIG 1 3.027 -0.252 1.360 0.00 0.00 -0.495 OA ENDBRANCH 23 34 ENDBRANCH 22 24 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 O LIG 1 -2.635 -0.251 -2.552 0.00 0.00 -0.484 OA BRANCH 35 36 ATOM 36 C LIG 1 -2.961 -1.295 -3.478 0.00 0.00 +0.168 C ATOM 37 C LIG 1 -4.408 -1.701 -3.221 0.00 0.00 +0.051 C ATOM 38 C LIG 1 -2.799 -0.746 -4.890 0.00 0.00 +0.051 C ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 9