REMARK Name = BDB026247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.505 -0.041 0.270 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.384 0.865 0.901 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.673 0.450 1.292 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.175 -0.816 0.958 0.00 0.00 +0.019 A ATOM 5 C LIG 1 1.331 -1.657 0.232 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.747 -2.880 -0.135 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.026 -1.287 -0.100 0.00 0.00 +0.064 A ENDROOT BRANCH 4 8 ATOM 8 C LIG 1 3.543 -1.214 1.339 0.00 0.00 -0.013 A ATOM 9 C LIG 1 4.442 -1.700 0.368 0.00 0.00 +0.036 A ATOM 10 C LIG 1 5.734 -2.054 0.780 0.00 0.00 +0.069 A ATOM 11 C LIG 1 6.161 -1.943 2.099 0.00 0.00 +0.089 A ATOM 12 N LIG 1 7.465 -2.352 2.232 0.00 0.00 -0.236 NA ATOM 13 C LIG 1 7.838 -2.710 1.024 0.00 0.00 +0.200 A ATOM 14 C LIG 1 5.272 -1.462 3.068 0.00 0.00 +0.030 A ATOM 15 N LIG 1 6.829 -2.549 0.118 0.00 0.00 -0.333 N ATOM 16 C LIG 1 6.907 -2.852 -1.288 0.00 0.00 +0.150 C ATOM 17 C LIG 1 3.973 -1.104 2.675 0.00 0.00 +0.011 A ENDBRANCH 4 8 BRANCH 1 25 ATOM 18 C LIG 1 -4.913 -0.731 -1.985 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -4.171 -0.094 -0.804 0.00 0.00 +0.071 C ATOM 20 N LIG 1 -4.771 -0.543 0.481 0.00 0.00 -0.297 NA ATOM 21 C LIG 1 -5.998 0.199 0.783 0.00 0.00 +0.105 C ATOM 22 C LIG 1 -3.815 -0.457 1.617 0.00 0.00 +0.071 C ATOM 23 C LIG 1 -3.374 -1.878 1.994 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -2.591 0.478 1.403 0.00 0.00 +0.123 C ATOM 25 N LIG 1 -1.873 0.239 0.125 0.00 0.00 -0.325 N ATOM 26 C LIG 1 -2.662 -0.451 -0.916 0.00 0.00 +0.123 C ENDBRANCH 1 25 BRANCH 2 27 ATOM 27 N LIG 1 0.085 2.211 1.197 0.00 0.00 -0.280 N ATOM 28 H LIG 1 0.569 2.623 1.987 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.658 3.146 0.538 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -0.932 4.201 1.115 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -1.063 2.969 -0.885 0.00 0.00 +0.065 A ATOM 32 C LIG 1 -0.144 2.748 -2.001 0.00 0.00 +0.073 A ATOM 33 C LIG 1 -0.646 2.626 -3.248 0.00 0.00 +0.083 A ATOM 34 C LIG 1 -2.101 2.747 -3.501 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -2.568 2.585 -4.620 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -2.865 3.071 -2.411 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -3.854 3.202 -2.585 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -2.366 3.185 -1.137 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 1.337 2.770 -1.787 0.00 0.00 +0.418 C ATOM 40 F LIG 1 1.994 3.212 -2.896 0.00 0.00 -0.166 F ATOM 41 F LIG 1 1.837 1.537 -1.531 0.00 0.00 -0.166 F ATOM 42 F LIG 1 1.729 3.586 -0.777 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 5