REMARK Name = BDB046447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.622 1.876 -0.538 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.507 2.323 -1.310 0.00 0.00 -0.492 OA BRANCH 2 4 ATOM 3 C LIG 1 -1.783 2.350 -1.832 0.00 0.00 -0.002 A ATOM 4 C LIG 1 -0.736 1.802 -1.071 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -1.020 0.780 -0.161 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -2.329 0.307 0.003 0.00 0.00 +0.049 A ATOM 7 C LIG 1 -3.372 0.850 -0.741 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -3.089 1.859 -1.663 0.00 0.00 +0.053 A BRANCH 3 9 ATOM 9 C LIG 1 -1.536 3.438 -2.855 0.00 0.00 +0.038 C BRANCH 9 11 ATOM 10 C LIG 1 -0.846 3.961 -5.221 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -1.086 2.862 -4.198 0.00 0.00 +0.001 C ENDBRANCH 9 11 ENDBRANCH 3 9 BRANCH 7 12 ATOM 12 O LIG 1 -4.684 0.474 -0.692 0.00 0.00 -0.489 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.141 -0.317 0.418 0.00 0.00 +0.173 C ATOM 14 C LIG 1 -5.086 -1.800 0.024 0.00 0.00 +0.044 C ATOM 15 C LIG 1 -5.296 -2.735 1.210 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -6.750 -3.071 1.526 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -7.775 -1.951 1.378 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -7.300 -0.572 1.824 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -6.560 0.181 0.721 0.00 0.00 +0.044 C ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 2.262 0.652 -1.190 0.00 0.00 +0.082 C BRANCH 20 21 ATOM 21 C LIG 1 3.413 0.095 -0.360 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 O LIG 1 4.409 1.104 -0.211 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 5.521 0.783 0.518 0.00 0.00 +0.121 A ATOM 24 C LIG 1 5.786 -0.452 1.116 0.00 0.00 +0.054 A ATOM 25 C LIG 1 6.971 -0.666 1.843 0.00 0.00 -0.003 A ATOM 26 C LIG 1 7.886 0.392 1.958 0.00 0.00 +0.009 A ATOM 27 C LIG 1 7.627 1.627 1.363 0.00 0.00 +0.004 A ATOM 28 C LIG 1 6.448 1.819 0.646 0.00 0.00 +0.045 A BRANCH 25 29 ATOM 29 C LIG 1 7.232 -1.969 2.466 0.00 0.00 +0.084 A ATOM 30 C LIG 1 7.048 -3.199 1.957 0.00 0.00 +0.208 A ATOM 31 N LIG 1 7.386 -4.213 2.797 0.00 0.00 -0.287 N ATOM 32 H LIG 1 7.304 -5.196 2.594 0.00 0.00 +0.172 HD ATOM 33 C LIG 1 7.851 -3.831 4.032 0.00 0.00 +0.291 A ATOM 34 O LIG 1 8.201 -4.570 4.936 0.00 0.00 -0.260 OA ATOM 35 S LIG 1 7.856 -2.067 4.097 0.00 0.00 -0.023 S BRANCH 30 36 ATOM 36 O LIG 1 6.578 -3.505 0.719 0.00 0.00 -0.493 OA ATOM 37 H LIG 1 6.707 -4.457 0.584 0.00 0.00 +0.294 HD ENDBRANCH 30 36 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12