REMARK Name = BDB059588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.377 1.975 -0.255 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -1.775 0.875 0.519 0.00 0.00 +0.032 A ATOM 3 C LIG 1 -1.370 -0.439 0.201 0.00 0.00 -0.024 A ATOM 4 C LIG 1 -0.536 -0.571 -0.933 0.00 0.00 +0.029 A ATOM 5 C LIG 1 -0.140 0.530 -1.703 0.00 0.00 +0.050 A ATOM 6 C LIG 1 -0.566 1.808 -1.373 0.00 0.00 +0.051 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -0.452 4.391 0.795 0.00 0.00 +0.200 C ATOM 8 S LIG 1 -1.920 3.611 0.176 0.00 0.00 -0.006 S ATOM 9 O LIG 1 -2.854 3.479 1.278 0.00 0.00 -0.170 OA ATOM 10 O LIG 1 -2.311 4.262 -1.058 0.00 0.00 -0.170 OA ENDBRANCH 1 8 BRANCH 3 11 ATOM 11 C LIG 1 -1.783 -1.717 1.105 0.00 0.00 +0.082 C ATOM 12 C LIG 1 -3.218 -1.735 1.748 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -3.701 -2.512 0.510 0.00 0.00 +0.004 C ATOM 14 C LIG 1 -2.255 -3.009 0.340 0.00 0.00 +0.026 C BRANCH 11 15 ATOM 15 C LIG 1 -0.712 -1.970 2.063 0.00 0.00 +0.074 C ATOM 16 N LIG 1 0.152 -2.166 2.812 0.00 0.00 -0.196 NA ENDBRANCH 11 15 ENDBRANCH 3 11 BRANCH 5 17 ATOM 17 N LIG 1 0.800 0.339 -2.755 0.00 0.00 -0.216 N ATOM 18 H LIG 1 0.759 -0.542 -3.269 0.00 0.00 +0.174 HD BRANCH 17 19 ATOM 19 S LIG 1 2.398 0.837 -2.489 0.00 0.00 +0.076 S ATOM 20 O LIG 1 2.420 2.260 -2.227 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 3.202 0.240 -3.537 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 2.830 -0.006 -0.993 0.00 0.00 +0.152 A ATOM 23 C LIG 1 3.178 -1.359 -1.022 0.00 0.00 +0.162 A ATOM 24 C LIG 1 3.411 -2.024 0.188 0.00 0.00 +0.085 A ATOM 25 CL LIG 1 3.799 -3.706 0.223 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 3.328 -1.338 1.403 0.00 0.00 +0.039 A ATOM 27 C LIG 1 3.016 0.019 1.409 0.00 0.00 +0.021 A ATOM 28 BR LIG 1 2.891 0.952 3.047 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 2.773 0.696 0.218 0.00 0.00 +0.048 A BRANCH 23 30 ATOM 30 O LIG 1 3.264 -2.067 -2.191 0.00 0.00 -0.503 OA ATOM 31 H LIG 1 3.571 -1.482 -2.919 0.00 0.00 +0.292 HD ENDBRANCH 23 30 ENDBRANCH 19 22 ENDBRANCH 17 19 ENDBRANCH 5 17 TORSDOF 7