REMARK Name = BDB023266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.116 0.180 2.435 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.462 0.437 3.162 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.710 -0.218 1.158 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -1.496 -0.381 0.237 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.727 -0.376 1.039 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.240 -0.597 -0.216 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.589 -0.715 -0.101 0.00 0.00 +0.140 A ATOM 8 C LIG 1 2.969 -0.574 1.223 0.00 0.00 +0.056 A ATOM 9 C LIG 1 4.333 -0.675 1.521 0.00 0.00 +0.136 A ATOM 10 C LIG 1 5.256 -0.905 0.496 0.00 0.00 +0.062 A ATOM 11 C LIG 1 4.846 -1.032 -0.840 0.00 0.00 +0.036 A ATOM 12 F LIG 1 4.764 -0.554 2.784 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.477 -0.946 -1.152 0.00 0.00 +0.070 A ATOM 14 C LIG 1 1.770 -0.358 1.953 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 5.793 -1.278 -1.859 0.00 0.00 -0.324 N ATOM 16 C LIG 1 7.187 -0.930 -1.853 0.00 0.00 +0.143 C ATOM 17 C LIG 1 7.180 -1.175 -3.371 0.00 0.00 +0.200 C ATOM 18 F LIG 1 7.855 -0.280 -4.131 0.00 0.00 -0.242 F ATOM 19 C LIG 1 5.660 -0.973 -3.258 0.00 0.00 +0.143 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 20 ATOM 20 S LIG 1 -2.698 0.317 2.921 0.00 0.00 +0.078 S ATOM 21 O LIG 1 -2.610 0.926 4.236 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -3.325 -0.975 2.770 0.00 0.00 -0.150 OA BRANCH 20 24 ATOM 23 C LIG 1 -4.305 1.256 0.835 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -3.369 1.553 1.834 0.00 0.00 +0.150 A ATOM 25 C LIG 1 -2.928 2.875 2.036 0.00 0.00 +0.032 A ATOM 26 C LIG 1 -3.404 3.903 1.228 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.323 3.616 0.225 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -4.773 2.304 0.034 0.00 0.00 +0.048 A BRANCH 23 29 ATOM 29 O LIG 1 -4.717 -0.035 0.716 0.00 0.00 -0.487 OA BRANCH 29 31 ATOM 30 C LIG 1 -6.093 -1.812 -0.034 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -5.460 -0.476 -0.423 0.00 0.00 +0.167 C ATOM 32 C LIG 1 -4.540 -0.670 -1.625 0.00 0.00 +0.051 C ENDBRANCH 29 31 ENDBRANCH 23 29 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 6