REMARK Name = BDB060864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.518 -0.577 -4.594 0.00 0.00 -0.009 S ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 2.230 0.079 -1.220 0.00 0.00 +0.162 A ATOM 3 N LIG 1 2.017 0.326 -2.555 0.00 0.00 -0.316 N ATOM 4 H LIG 1 2.402 1.073 -3.111 0.00 0.00 +0.169 HD ATOM 5 C LIG 1 1.131 -0.613 -2.983 0.00 0.00 +0.200 A ATOM 6 N LIG 1 0.814 -1.408 -1.990 0.00 0.00 -0.122 NA ATOM 7 N LIG 1 1.494 -0.969 -0.881 0.00 0.00 -0.128 NA BRANCH 2 9 ATOM 8 C LIG 1 3.939 1.891 -0.824 0.00 0.00 +0.015 A ATOM 9 C LIG 1 3.103 0.856 -0.338 0.00 0.00 +0.023 A ATOM 10 C LIG 1 3.113 0.564 1.037 0.00 0.00 +0.061 A ATOM 11 C LIG 1 3.936 1.301 1.864 0.00 0.00 +0.167 A ATOM 12 O LIG 1 4.059 1.144 3.209 0.00 0.00 -0.453 OA ATOM 13 C LIG 1 5.034 2.162 3.514 0.00 0.00 +0.466 C ATOM 14 O LIG 1 5.469 2.904 2.355 0.00 0.00 -0.453 OA ATOM 15 C LIG 1 4.739 2.303 1.379 0.00 0.00 +0.166 A ATOM 16 C LIG 1 4.764 2.623 0.041 0.00 0.00 +0.050 A ENDBRANCH 2 9 ENDBRANCH 1 5 BRANCH 1 17 ATOM 17 S LIG 1 -0.500 -2.368 -4.670 0.00 0.00 -0.009 S BRANCH 17 18 ATOM 18 C LIG 1 -1.918 -1.927 -3.799 0.00 0.00 +0.200 A ATOM 19 N LIG 1 -1.915 -1.855 -2.441 0.00 0.00 -0.316 N ATOM 20 H LIG 1 -1.108 -2.001 -1.849 0.00 0.00 +0.169 HD ATOM 21 C LIG 1 -3.170 -1.447 -2.070 0.00 0.00 +0.162 A ATOM 22 N LIG 1 -3.901 -1.342 -3.169 0.00 0.00 -0.128 NA ATOM 23 N LIG 1 -3.109 -1.645 -4.260 0.00 0.00 -0.122 NA BRANCH 21 24 ATOM 24 C LIG 1 -3.598 -1.181 -0.696 0.00 0.00 +0.023 A ATOM 25 C LIG 1 -2.688 -1.151 0.375 0.00 0.00 +0.061 A ATOM 26 C LIG 1 -3.178 -0.889 1.640 0.00 0.00 +0.167 A ATOM 27 O LIG 1 -2.434 -0.824 2.777 0.00 0.00 -0.453 OA ATOM 28 C LIG 1 -3.455 -0.532 3.753 0.00 0.00 +0.466 C ATOM 29 O LIG 1 -4.777 -0.423 3.186 0.00 0.00 -0.453 OA ATOM 30 C LIG 1 -4.512 -0.660 1.874 0.00 0.00 +0.166 A ATOM 31 C LIG 1 -5.436 -0.677 0.855 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -4.969 -0.939 -0.439 0.00 0.00 +0.015 A ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 1 17 TORSDOF 5