REMARK Name = BDB026922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.116 -1.762 0.543 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.849 -3.250 0.732 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -0.516 -3.780 1.990 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.281 -5.147 2.146 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -0.380 -6.002 1.051 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.716 -5.493 -0.201 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.951 -4.127 -0.361 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 0.088 -0.920 1.067 0.00 0.00 +0.186 C ATOM 9 O LIG 1 0.107 -0.514 2.234 0.00 0.00 -0.290 OA BRANCH 8 14 ATOM 10 C LIG 1 4.769 1.662 0.308 0.00 0.00 -0.013 A ATOM 11 C LIG 1 4.376 0.878 -0.790 0.00 0.00 +0.034 A ATOM 12 C LIG 1 3.173 0.162 -0.704 0.00 0.00 +0.048 A ATOM 13 C LIG 1 2.349 0.195 0.421 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.214 -0.648 0.159 0.00 0.00 +0.044 A ATOM 15 C LIG 1 1.398 -1.159 -1.116 0.00 0.00 +0.095 A ATOM 16 C LIG 1 2.754 0.990 1.513 0.00 0.00 +0.011 A ATOM 17 N LIG 1 2.575 -0.670 -1.618 0.00 0.00 -0.360 N ATOM 18 H LIG 1 2.959 -0.889 -2.528 0.00 0.00 +0.165 HD ATOM 19 C LIG 1 3.954 1.712 1.444 0.00 0.00 +0.009 A BRANCH 10 24 ATOM 20 C LIG 1 8.984 3.966 1.572 0.00 0.00 +0.172 C ATOM 21 N LIG 1 7.876 3.424 0.826 0.00 0.00 -0.274 N ATOM 22 N LIG 1 7.835 3.584 -0.509 0.00 0.00 -0.179 NA ATOM 23 C LIG 1 6.699 2.973 -0.859 0.00 0.00 +0.142 A ATOM 24 C LIG 1 6.011 2.416 0.244 0.00 0.00 +0.020 A ATOM 25 C LIG 1 6.812 2.729 1.324 0.00 0.00 +0.116 A ENDBRANCH 10 24 ENDBRANCH 8 14 ENDBRANCH 1 8 BRANCH 1 26 ATOM 26 N LIG 1 -2.348 -1.294 1.226 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 -2.186 -1.348 2.234 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.585 -1.992 0.873 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -4.078 -1.775 -0.568 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 -4.611 -0.383 -0.825 0.00 0.00 -0.046 A ATOM 31 C LIG 1 -5.978 -0.109 -0.660 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -6.477 1.175 -0.883 0.00 0.00 +0.029 A ATOM 33 C LIG 1 -5.604 2.192 -1.275 0.00 0.00 +0.105 A ATOM 34 C LIG 1 -4.238 1.942 -1.426 0.00 0.00 +0.029 A ATOM 35 C LIG 1 -3.747 0.655 -1.203 0.00 0.00 +0.005 A BRANCH 33 36 ATOM 36 S LIG 1 -6.225 3.827 -1.560 0.00 0.00 +0.056 S ATOM 37 O LIG 1 -7.542 3.931 -0.974 0.00 0.00 -0.153 OA ATOM 38 O LIG 1 -5.173 4.776 -1.287 0.00 0.00 -0.153 OA BRANCH 36 39 ATOM 39 N LIG 1 -6.477 3.800 -3.227 0.00 0.00 -0.204 NA ATOM 40 H LIG 1 -7.477 3.901 -3.407 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -6.089 2.971 -3.675 0.00 0.00 +0.144 HD ENDBRANCH 36 39 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 1 26 TORSDOF 10