REMARK Name = BDB050491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.488 -0.627 1.756 0.00 0.00 +0.109 A ATOM 2 C LIG 1 -0.045 -1.902 1.952 0.00 0.00 +0.029 A ATOM 3 C LIG 1 -1.173 -2.297 1.229 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -1.783 -1.418 0.319 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.238 -0.137 0.141 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -0.111 0.265 0.863 0.00 0.00 +0.029 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 1.904 -0.111 2.693 0.00 0.00 +0.076 S ATOM 8 O LIG 1 1.900 1.338 2.733 0.00 0.00 -0.150 OA ATOM 9 O LIG 1 1.974 -0.882 3.914 0.00 0.00 -0.150 OA BRANCH 7 13 ATOM 10 N LIG 1 4.625 -1.941 0.538 0.00 0.00 -0.295 N ATOM 11 H LIG 1 4.816 -2.922 0.369 0.00 0.00 +0.151 HD ATOM 12 C LIG 1 3.571 -1.796 1.388 0.00 0.00 +0.319 C ATOM 13 N LIG 1 3.165 -0.511 1.692 0.00 0.00 -0.169 N ATOM 14 H LIG 1 3.651 0.298 1.338 0.00 0.00 +0.178 HD ATOM 15 O LIG 1 3.033 -2.798 1.836 0.00 0.00 -0.251 OA BRANCH 10 20 ATOM 16 C LIG 1 6.357 2.621 -2.546 0.00 0.00 +0.007 C ATOM 17 C LIG 1 6.184 1.265 -1.855 0.00 0.00 -0.014 C ATOM 18 C LIG 1 6.136 1.421 -0.332 0.00 0.00 +0.005 C ATOM 19 C LIG 1 6.117 0.056 0.362 0.00 0.00 +0.022 C ATOM 20 C LIG 1 5.251 -0.983 -0.370 0.00 0.00 +0.074 C ATOM 21 C LIG 1 4.253 -0.361 -1.352 0.00 0.00 +0.022 C ATOM 22 C LIG 1 4.935 0.534 -2.387 0.00 0.00 +0.005 C ENDBRANCH 10 20 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 C LIG 1 -3.008 -1.855 -0.453 0.00 0.00 +0.052 C BRANCH 23 24 ATOM 24 C LIG 1 -4.276 -1.069 -0.097 0.00 0.00 +0.110 C BRANCH 24 25 ATOM 25 N LIG 1 -4.367 0.153 -0.902 0.00 0.00 -0.190 NA ATOM 26 H LIG 1 -4.427 0.090 -1.916 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 S LIG 1 -5.006 1.556 -0.249 0.00 0.00 +0.058 S ATOM 28 O LIG 1 -4.260 1.871 0.949 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 -5.122 2.493 -1.344 0.00 0.00 -0.153 OA BRANCH 27 30 ATOM 30 C LIG 1 -6.642 1.054 0.219 0.00 0.00 +0.105 A ATOM 31 C LIG 1 -7.638 0.964 -0.761 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -8.927 0.581 -0.394 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -9.218 0.297 0.944 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.223 0.404 1.921 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.931 0.786 1.562 0.00 0.00 +0.028 A ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 8