REMARK Name = BDB037272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.166 -2.223 0.672 0.00 0.00 +0.263 C ATOM 2 N LIG 1 1.455 -1.772 0.369 0.00 0.00 -0.181 N ATOM 3 H LIG 1 1.625 -0.878 -0.080 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 -0.077 -3.307 1.177 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -3.302 -1.047 -0.260 0.00 0.00 +0.126 A ATOM 6 C LIG 1 -3.114 0.337 -0.421 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -1.842 0.891 -0.189 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -0.765 0.084 0.177 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -0.945 -1.296 0.312 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -2.217 -1.853 0.099 0.00 0.00 +0.059 A BRANCH 5 12 ATOM 11 C LIG 1 -4.827 -2.885 -0.224 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -4.574 -1.506 -0.478 0.00 0.00 -0.495 OA ENDBRANCH 5 12 BRANCH 6 13 ATOM 13 C LIG 1 -4.255 1.254 -0.798 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 N LIG 1 -4.772 1.960 0.366 0.00 0.00 -0.267 N ATOM 15 N LIG 1 -4.353 3.217 0.639 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -5.036 3.543 1.739 0.00 0.00 +0.134 A ATOM 17 C LIG 1 -5.894 2.514 2.166 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -5.707 1.503 1.253 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 19 ATOM 19 S LIG 1 2.833 -2.622 0.762 0.00 0.00 +0.078 S ATOM 20 O LIG 1 2.788 -3.895 0.074 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 3.051 -2.516 2.188 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 4.146 -1.707 0.002 0.00 0.00 +0.150 A ATOM 23 C LIG 1 4.064 -0.353 -0.256 0.00 0.00 +0.151 A ATOM 24 O LIG 1 2.987 0.462 -0.004 0.00 0.00 -0.487 OA ATOM 25 C LIG 1 3.520 1.807 -0.155 0.00 0.00 +0.175 C ATOM 26 C LIG 1 4.742 1.741 -1.078 0.00 0.00 +0.083 C ATOM 27 C LIG 1 2.427 2.712 -0.697 0.00 0.00 +0.052 C ATOM 28 C LIG 1 5.115 0.323 -0.864 0.00 0.00 -0.000 A ATOM 29 C LIG 1 6.276 -0.335 -1.237 0.00 0.00 +0.007 A ATOM 30 C LIG 1 6.373 -1.704 -0.980 0.00 0.00 +0.002 A ATOM 31 C LIG 1 5.314 -2.391 -0.367 0.00 0.00 +0.032 A ENDBRANCH 19 22 ENDBRANCH 2 19 TORSDOF 6