REMARK Name = BDB027108 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.617 0.790 -0.154 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -0.841 -0.245 -0.786 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.776 1.155 0.173 0.00 0.00 +0.044 A ATOM 4 C LIG 1 1.959 0.384 -0.104 0.00 0.00 +0.010 A ATOM 5 C LIG 1 3.056 1.105 0.367 0.00 0.00 +0.048 A ATOM 6 C LIG 1 4.375 0.645 0.259 0.00 0.00 +0.039 A ATOM 7 C LIG 1 4.587 -0.605 -0.342 0.00 0.00 +0.039 A ATOM 8 C LIG 1 3.512 -1.346 -0.839 0.00 0.00 +0.014 A ATOM 9 N LIG 1 2.574 2.272 0.906 0.00 0.00 -0.360 N ATOM 10 H LIG 1 3.151 2.995 1.316 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 2.201 -0.863 -0.722 0.00 0.00 +0.011 A ATOM 12 C LIG 1 1.208 2.312 0.802 0.00 0.00 +0.095 A BRANCH 7 13 ATOM 13 C LIG 1 5.990 -1.093 -0.447 0.00 0.00 +0.244 C ATOM 14 N LIG 1 6.170 -2.461 -0.466 0.00 0.00 -0.303 N ATOM 15 H LIG 1 5.400 -3.052 -0.176 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 6.925 -0.302 -0.481 0.00 0.00 -0.270 OA BRANCH 14 17 ATOM 17 C LIG 1 7.520 -3.021 -0.381 0.00 0.00 +0.217 C BRANCH 17 18 ATOM 18 C LIG 1 8.095 -3.117 1.035 0.00 0.00 +0.405 C ATOM 19 F LIG 1 9.310 -3.713 1.015 0.00 0.00 -0.169 F ATOM 20 F LIG 1 7.291 -3.878 1.818 0.00 0.00 -0.169 F ATOM 21 F LIG 1 8.235 -1.919 1.635 0.00 0.00 -0.169 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 7 13 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 -1.756 1.753 0.301 0.00 0.00 +0.156 C BRANCH 22 23 ATOM 23 C LIG 1 -1.853 3.035 -0.516 0.00 0.00 -0.023 A ATOM 24 C LIG 1 -2.267 4.224 0.108 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -2.375 5.411 -0.618 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.079 5.425 -1.979 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -1.680 4.252 -2.616 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -1.572 3.063 -1.892 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 -3.067 1.074 0.477 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 -3.682 1.691 1.005 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.748 0.688 -0.764 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 -5.044 -0.097 -0.476 0.00 0.00 +0.050 C BRANCH 32 36 ATOM 33 C LIG 1 -4.835 -3.905 1.580 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -3.722 -3.441 0.877 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.772 -2.211 0.213 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -4.928 -1.421 0.252 0.00 0.00 -0.046 A ATOM 37 C LIG 1 -6.046 -1.907 0.950 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -6.000 -3.136 1.613 0.00 0.00 +0.019 A BRANCH 33 40 ATOM 39 N LIG 1 -4.745 -6.186 2.813 0.00 0.00 -0.191 NA ATOM 40 C LIG 1 -4.783 -5.165 2.261 0.00 0.00 +0.099 C ENDBRANCH 33 40 ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 11