REMARK Name = BDB046745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.206 -0.257 -0.535 0.00 0.00 +0.153 A ATOM 2 C LIG 1 1.371 -0.752 -1.177 0.00 0.00 +0.092 A ATOM 3 C LIG 1 1.925 -1.982 -0.811 0.00 0.00 +0.056 A ATOM 4 C LIG 1 1.299 -2.672 0.205 0.00 0.00 +0.072 A ATOM 5 N LIG 1 1.620 -3.904 0.789 0.00 0.00 -0.295 N ATOM 6 C LIG 1 0.687 -4.190 1.809 0.00 0.00 +0.330 A ATOM 7 N LIG 1 -0.214 -3.102 1.830 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -1.334 -2.966 2.715 0.00 0.00 +0.154 C ATOM 9 O LIG 1 0.663 -5.176 2.529 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 2.732 -4.731 0.418 0.00 0.00 +0.154 C ATOM 11 C LIG 1 0.162 -2.176 0.850 0.00 0.00 +0.073 A ATOM 12 C LIG 1 -0.404 -0.967 0.507 0.00 0.00 +0.076 A ENDROOT BRANCH 2 13 ATOM 13 N LIG 1 2.004 0.044 -2.185 0.00 0.00 -0.213 N ATOM 14 H LIG 1 1.399 0.732 -2.637 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 3.505 0.741 -1.817 0.00 0.00 +0.072 S ATOM 16 O LIG 1 3.770 1.710 -2.861 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 4.453 -0.310 -1.511 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 3.176 1.644 -0.320 0.00 0.00 +0.108 A ATOM 19 C LIG 1 2.627 2.928 -0.400 0.00 0.00 +0.029 A ATOM 20 C LIG 1 2.368 3.636 0.773 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.666 3.067 2.013 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.231 1.793 2.086 0.00 0.00 +0.002 A ATOM 23 C LIG 1 3.495 1.078 0.918 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 2 13 BRANCH 1 24 ATOM 24 O LIG 1 -0.241 0.990 -0.929 0.00 0.00 -0.454 OA BRANCH 24 28 ATOM 25 C LIG 1 -4.330 1.650 -1.412 0.00 0.00 +0.120 A ATOM 26 C LIG 1 -3.736 0.536 -2.014 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -2.370 0.288 -1.864 0.00 0.00 +0.050 A ATOM 28 C LIG 1 -1.596 1.154 -1.092 0.00 0.00 +0.129 A ATOM 29 C LIG 1 -2.174 2.279 -0.507 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -3.543 2.524 -0.660 0.00 0.00 +0.049 A BRANCH 25 32 ATOM 31 C LIG 1 -6.326 2.895 -1.063 0.00 0.00 +0.277 C ATOM 32 O LIG 1 -5.673 1.771 -1.639 0.00 0.00 -0.495 OA ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 6