REMARK Name = BDB023406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.875 1.026 -2.669 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -1.778 0.557 -4.038 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -2.339 2.362 -2.380 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 -2.935 -2.590 -1.203 0.00 0.00 -0.043 A ATOM 5 C LIG 1 -2.308 -1.545 -1.897 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -2.755 -0.217 -1.764 0.00 0.00 +0.150 A ATOM 7 C LIG 1 -3.841 0.077 -0.943 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.487 -0.965 -0.269 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -4.031 -2.281 -0.388 0.00 0.00 +0.007 A BRANCH 4 11 ATOM 10 C LIG 1 -1.034 -4.193 -0.802 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -2.463 -4.028 -1.324 0.00 0.00 +0.013 C ATOM 12 C LIG 1 -2.582 -4.542 -2.761 0.00 0.00 +0.012 C ENDBRANCH 4 11 BRANCH 7 13 ATOM 13 O LIG 1 -4.336 1.346 -0.861 0.00 0.00 -0.490 OA BRANCH 13 14 ATOM 14 C LIG 1 -4.332 1.858 0.478 0.00 0.00 +0.238 C BRANCH 14 15 ATOM 15 C LIG 1 -4.443 3.343 0.401 0.00 0.00 +0.101 C ATOM 16 C LIG 1 -4.029 4.162 1.563 0.00 0.00 +0.256 C ATOM 17 F LIG 1 -4.776 5.252 1.943 0.00 0.00 -0.205 F ATOM 18 F LIG 1 -3.552 3.570 2.708 0.00 0.00 -0.205 F ATOM 19 C LIG 1 -3.200 4.211 0.336 0.00 0.00 +0.088 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 6 BRANCH 1 20 ATOM 20 N LIG 1 -0.324 0.904 -2.080 0.00 0.00 -0.179 N ATOM 21 H LIG 1 0.345 0.625 -2.785 0.00 0.00 +0.177 HD ATOM 22 C LIG 1 0.019 1.110 -0.740 0.00 0.00 +0.298 C ATOM 23 O LIG 1 -0.818 1.326 0.124 0.00 0.00 -0.265 OA BRANCH 22 24 ATOM 24 C LIG 1 1.443 1.004 -0.489 0.00 0.00 +0.192 A ATOM 25 O LIG 1 1.861 1.033 0.819 0.00 0.00 -0.450 OA ATOM 26 C LIG 1 3.214 0.915 0.827 0.00 0.00 +0.139 A ATOM 27 C LIG 1 3.693 0.812 -0.468 0.00 0.00 +0.056 A ATOM 28 C LIG 1 5.075 0.687 -0.640 0.00 0.00 +0.134 A ATOM 29 C LIG 1 5.917 0.664 0.477 0.00 0.00 +0.043 A ATOM 30 C LIG 1 5.414 0.759 1.788 0.00 0.00 -0.038 A ATOM 31 F LIG 1 5.603 0.587 -1.868 0.00 0.00 -0.205 F ATOM 32 C LIG 1 4.022 0.898 1.964 0.00 0.00 +0.051 A ATOM 33 C LIG 1 2.552 0.873 -1.312 0.00 0.00 +0.066 A BRANCH 30 34 ATOM 34 C LIG 1 6.344 0.745 2.978 0.00 0.00 +0.019 C ATOM 35 C LIG 1 7.302 -0.408 3.175 0.00 0.00 +0.009 C ATOM 36 C LIG 1 6.130 -0.250 4.095 0.00 0.00 +0.009 C ENDBRANCH 30 34 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 8