REMARK Name = BDB037171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.324 -1.764 -1.315 0.00 0.00 -0.180 N ATOM 2 H LIG 1 -0.961 -2.596 -0.868 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.567 -0.600 -1.527 0.00 0.00 +0.281 C ATOM 4 O LIG 1 -1.036 0.410 -2.028 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.867 -0.663 -1.078 0.00 0.00 +0.131 A ATOM 6 N LIG 1 1.710 0.186 -1.720 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 3.010 0.171 -1.361 0.00 0.00 +0.220 A ATOM 8 C LIG 1 3.534 -0.674 -0.389 0.00 0.00 +0.035 A ATOM 9 C LIG 1 2.642 -1.530 0.267 0.00 0.00 +0.013 A ATOM 10 C LIG 1 1.292 -1.529 -0.076 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 O LIG 1 3.885 1.034 -1.990 0.00 0.00 -0.479 OA ATOM 12 C LIG 1 3.250 1.899 -2.930 0.00 0.00 +0.279 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 4.987 -0.643 -0.007 0.00 0.00 +0.184 C BRANCH 13 14 ATOM 14 N LIG 1 5.201 0.180 1.173 0.00 0.00 -0.267 N ATOM 15 N LIG 1 5.162 -0.379 2.403 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 5.410 0.646 3.222 0.00 0.00 +0.134 A ATOM 17 C LIG 1 5.614 1.852 2.528 0.00 0.00 +0.041 A ATOM 18 C LIG 1 5.477 1.519 1.201 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -2.961 -1.876 -1.583 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -3.362 -3.165 -1.053 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -3.229 -1.545 -2.965 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -3.432 -0.676 0.848 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -3.647 -0.631 -0.531 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -4.423 0.389 -1.096 0.00 0.00 +0.036 A ATOM 25 C LIG 1 -4.972 1.387 -0.283 0.00 0.00 -0.048 A ATOM 26 C LIG 1 -5.824 2.468 -0.882 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -4.751 1.340 1.099 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -3.973 0.323 1.660 0.00 0.00 +0.048 A BRANCH 22 30 ATOM 29 C LIG 1 -3.369 -2.497 2.268 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -2.627 -1.640 1.396 0.00 0.00 -0.493 OA ENDBRANCH 22 30 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 7