REMARK Name = BDB054836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.789 -2.694 -1.059 0.00 0.00 +0.249 A ATOM 2 O LIG 1 -0.166 -2.446 -2.010 0.00 0.00 -0.411 OA ATOM 3 C LIG 1 -0.960 -3.559 -1.917 0.00 0.00 +0.278 A ATOM 4 N LIG 1 -0.515 -4.415 -1.020 0.00 0.00 -0.101 NA ATOM 5 N LIG 1 0.614 -3.853 -0.459 0.00 0.00 -0.106 NA ENDROOT BRANCH 1 12 ATOM 6 C LIG 1 5.344 0.067 1.782 0.00 0.00 +0.236 C ATOM 7 O LIG 1 4.626 -1.124 1.409 0.00 0.00 -0.479 OA ATOM 8 C LIG 1 3.752 -0.888 0.380 0.00 0.00 +0.163 A ATOM 9 C LIG 1 3.822 0.244 -0.434 0.00 0.00 +0.162 A ATOM 10 C LIG 1 2.882 0.433 -1.442 0.00 0.00 +0.050 A ATOM 11 C LIG 1 1.885 -0.525 -1.654 0.00 0.00 +0.017 A ATOM 12 C LIG 1 1.816 -1.681 -0.857 0.00 0.00 +0.042 A ATOM 13 O LIG 1 4.782 1.213 -0.295 0.00 0.00 -0.485 OA ATOM 14 C LIG 1 2.767 -1.851 0.161 0.00 0.00 +0.062 A ATOM 15 C LIG 1 5.867 0.761 0.526 0.00 0.00 +0.276 C BRANCH 6 16 ATOM 16 C LIG 1 6.511 -0.327 2.697 0.00 0.00 +0.207 C BRANCH 16 18 ATOM 17 C LIG 1 5.522 -0.019 4.851 0.00 0.00 +0.194 C ATOM 18 O LIG 1 6.099 -0.930 3.928 0.00 0.00 -0.379 OA ENDBRANCH 16 18 ENDBRANCH 6 16 ENDBRANCH 1 12 BRANCH 3 19 ATOM 19 S LIG 1 -2.365 -3.845 -2.895 0.00 0.00 -0.061 S BRANCH 19 20 ATOM 20 C LIG 1 -2.601 -2.234 -3.686 0.00 0.00 +0.114 C BRANCH 20 21 ATOM 21 C LIG 1 -3.163 -1.177 -2.767 0.00 0.00 -0.037 A ATOM 22 C LIG 1 -4.464 -1.286 -2.257 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -4.985 -0.301 -1.412 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -4.219 0.819 -1.058 0.00 0.00 -0.017 A ATOM 25 C LIG 1 -2.921 0.929 -1.575 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -2.400 -0.055 -2.421 0.00 0.00 +0.005 A BRANCH 24 27 ATOM 27 C LIG 1 -4.766 1.862 -0.178 0.00 0.00 -0.001 A ATOM 28 C LIG 1 -4.925 1.682 1.212 0.00 0.00 +0.059 A ATOM 29 C LIG 1 -5.452 2.716 2.003 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -5.824 3.929 1.425 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -5.672 4.120 0.056 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -5.147 3.097 -0.737 0.00 0.00 +0.010 A BRANCH 28 33 ATOM 33 C LIG 1 -4.548 0.456 1.861 0.00 0.00 +0.100 C ATOM 34 N LIG 1 -4.260 -0.522 2.417 0.00 0.00 -0.191 NA ENDBRANCH 28 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 8