REMARK Name = BDB028617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.791 1.081 2.759 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -1.031 1.399 3.701 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.581 1.219 2.545 0.00 0.00 +0.192 A ATOM 4 C LIG 1 1.334 1.046 1.353 0.00 0.00 +0.106 A ATOM 5 C LIG 1 2.625 1.352 1.750 0.00 0.00 +0.173 A ATOM 6 C LIG 1 3.747 1.318 0.923 0.00 0.00 +0.055 A ATOM 7 C LIG 1 3.531 0.973 -0.420 0.00 0.00 -0.019 A ATOM 8 C LIG 1 2.228 0.683 -0.866 0.00 0.00 +0.052 A ATOM 9 O LIG 1 2.629 1.707 3.062 0.00 0.00 -0.353 OA ATOM 10 C LIG 1 1.123 0.695 0.007 0.00 0.00 +0.135 A ATOM 11 N LIG 1 1.338 1.662 3.554 0.00 0.00 -0.060 NA BRANCH 10 12 ATOM 12 O LIG 1 -0.150 0.445 -0.443 0.00 0.00 -0.494 OA ATOM 13 C LIG 1 -0.240 -0.745 -1.229 0.00 0.00 +0.277 C ENDBRANCH 10 12 BRANCH 7 14 ATOM 14 C LIG 1 4.690 0.931 -1.390 0.00 0.00 +0.178 C BRANCH 14 15 ATOM 15 N LIG 1 4.947 -0.424 -1.859 0.00 0.00 -0.267 N ATOM 16 N LIG 1 4.498 -0.819 -3.070 0.00 0.00 -0.179 NA ATOM 17 C LIG 1 4.921 -2.081 -3.167 0.00 0.00 +0.134 A ATOM 18 C LIG 1 5.646 -2.494 -2.034 0.00 0.00 +0.041 A ATOM 19 C LIG 1 5.652 -1.397 -1.206 0.00 0.00 +0.108 A ENDBRANCH 14 15 ENDBRANCH 7 14 ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 S LIG 1 -1.510 -0.442 2.575 0.00 0.00 +0.077 S ATOM 21 O LIG 1 -0.570 -1.364 1.976 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -2.117 -0.695 3.867 0.00 0.00 -0.150 OA BRANCH 20 24 ATOM 23 C LIG 1 -3.725 -1.215 1.153 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -2.837 -0.163 1.422 0.00 0.00 +0.153 A ATOM 25 C LIG 1 -2.988 1.092 0.805 0.00 0.00 +0.078 A ATOM 26 C LIG 1 -4.033 1.306 -0.092 0.00 0.00 +0.132 A ATOM 27 C LIG 1 -4.919 0.261 -0.358 0.00 0.00 +0.049 A ATOM 28 C LIG 1 -4.770 -0.988 0.255 0.00 0.00 +0.051 A BRANCH 23 30 ATOM 29 C LIG 1 -4.432 -3.459 1.583 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -3.500 -2.405 1.785 0.00 0.00 -0.493 OA ENDBRANCH 23 30 BRANCH 26 31 ATOM 31 O LIG 1 -4.303 2.460 -0.769 0.00 0.00 -0.406 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.447 3.572 -0.562 0.00 0.00 +0.575 C ATOM 33 F LIG 1 -2.186 3.293 -0.950 0.00 0.00 -0.133 F ATOM 34 F LIG 1 -3.449 3.950 0.734 0.00 0.00 -0.133 F ATOM 35 F LIG 1 -3.898 4.608 -1.303 0.00 0.00 -0.133 F ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 20 24 ENDBRANCH 1 20 TORSDOF 9