REMARK Name = BDB050945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.104 2.422 1.016 0.00 0.00 -0.299 N ATOM 2 C LIG 1 2.809 1.313 0.504 0.00 0.00 +0.059 A ATOM 3 C LIG 1 3.859 0.915 1.335 0.00 0.00 +0.041 A ATOM 4 C LIG 1 4.678 -0.158 1.016 0.00 0.00 +0.029 A ATOM 5 C LIG 1 4.441 -0.835 -0.185 0.00 0.00 +0.023 A ATOM 6 C LIG 1 3.369 -0.453 -1.015 0.00 0.00 +0.014 A ATOM 7 S LIG 1 3.945 1.935 2.778 0.00 0.00 -0.027 S ATOM 8 C LIG 1 2.549 0.629 -0.675 0.00 0.00 +0.028 A ATOM 9 C LIG 1 2.542 2.880 2.252 0.00 0.00 +0.292 A ATOM 10 O LIG 1 2.059 3.782 2.917 0.00 0.00 -0.259 OA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 5.258 -2.003 -0.593 0.00 0.00 +0.186 C ATOM 12 O LIG 1 4.715 -2.962 -1.134 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 6.724 -2.030 -0.352 0.00 0.00 +0.052 C ATOM 14 C LIG 1 7.509 -0.942 -0.331 0.00 0.00 +0.012 C BRANCH 14 15 ATOM 15 C LIG 1 8.963 -0.995 -0.116 0.00 0.00 -0.018 A ATOM 16 C LIG 1 9.765 -1.994 -0.682 0.00 0.00 +0.053 A ATOM 17 C LIG 1 11.143 -1.988 -0.473 0.00 0.00 +0.121 A ATOM 18 C LIG 1 11.746 -0.995 0.287 0.00 0.00 +0.090 A ATOM 19 C LIG 1 10.953 0.005 0.836 0.00 0.00 +0.121 A ATOM 20 C LIG 1 9.572 0.019 0.638 0.00 0.00 +0.053 A BRANCH 19 21 ATOM 21 O LIG 1 11.575 0.971 1.572 0.00 0.00 -0.507 OA ATOM 22 H LIG 1 10.908 1.597 1.901 0.00 0.00 +0.292 HD ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 O LIG 1 11.874 -2.989 -1.043 0.00 0.00 -0.507 OA ATOM 24 H LIG 1 12.810 -2.856 -0.816 0.00 0.00 +0.292 HD ENDBRANCH 17 23 ENDBRANCH 14 15 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 1 25 ATOM 25 C LIG 1 0.935 2.995 0.377 0.00 0.00 +0.167 C BRANCH 25 26 ATOM 26 C LIG 1 -0.368 2.335 0.830 0.00 0.00 +0.250 C BRANCH 26 27 ATOM 27 O LIG 1 -1.434 2.879 0.050 0.00 0.00 -0.490 OA BRANCH 27 31 ATOM 28 C LIG 1 -5.384 1.661 0.658 0.00 0.00 -0.044 A ATOM 29 C LIG 1 -4.374 1.088 1.441 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.037 1.466 1.272 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -2.695 2.422 0.317 0.00 0.00 +0.121 A ATOM 32 C LIG 1 -3.701 2.994 -0.465 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -5.036 2.618 -0.300 0.00 0.00 +0.007 A BRANCH 28 34 ATOM 34 C LIG 1 -6.825 1.225 0.823 0.00 0.00 +0.078 C BRANCH 34 35 ATOM 35 C LIG 1 -7.149 -0.009 -0.035 0.00 0.00 +0.231 C BRANCH 35 36 ATOM 36 C LIG 1 -8.670 -0.212 -0.102 0.00 0.00 +0.337 C ATOM 37 O LIG 1 -9.507 0.647 0.145 0.00 0.00 -0.248 OA BRANCH 36 38 ATOM 38 O LIG 1 -8.959 -1.473 -0.541 0.00 0.00 -0.463 OA BRANCH 38 40 ATOM 39 C LIG 1 -10.888 -1.396 -2.001 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -10.352 -1.800 -0.640 0.00 0.00 +0.229 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 41 ATOM 41 O LIG 1 -6.500 -1.144 0.555 0.00 0.00 -0.356 OA BRANCH 41 42 ATOM 42 C LIG 1 -5.777 -1.933 -0.403 0.00 0.00 +0.274 C BRANCH 42 43 ATOM 43 C LIG 1 -5.075 -3.121 0.245 0.00 0.00 +0.413 C ATOM 44 F LIG 1 -4.393 -3.829 -0.688 0.00 0.00 -0.168 F ATOM 45 F LIG 1 -5.951 -3.966 0.831 0.00 0.00 -0.168 F ATOM 46 F LIG 1 -4.183 -2.725 1.181 0.00 0.00 -0.168 F ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 35 41 ENDBRANCH 34 35 ENDBRANCH 28 34 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 17