REMARK Name = BDB050331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.157 -1.919 0.882 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 4.493 -2.398 -1.814 0.00 0.00 +0.056 A ATOM 3 C LIG 1 3.628 -1.816 -2.739 0.00 0.00 +0.024 A ATOM 4 C LIG 1 2.301 -1.535 -2.377 0.00 0.00 +0.002 A ATOM 5 C LIG 1 1.866 -1.850 -1.067 0.00 0.00 +0.085 A ATOM 6 C LIG 1 0.529 -1.558 -0.740 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -0.343 -0.983 -1.680 0.00 0.00 +0.018 A ATOM 8 C LIG 1 0.105 -0.674 -2.958 0.00 0.00 +0.002 A ATOM 9 N LIG 1 2.723 -2.406 -0.176 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 1.423 -0.948 -3.305 0.00 0.00 +0.010 A ATOM 11 C LIG 1 4.002 -2.653 -0.548 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 6.721 -2.625 -1.209 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 5.906 -2.726 -2.117 0.00 0.00 +0.251 C ATOM 14 N LIG 1 6.135 -3.146 -3.407 0.00 0.00 -0.261 N ATOM 15 H LIG 1 5.378 -3.316 -4.049 0.00 0.00 +0.157 HD BRANCH 14 16 ATOM 16 C LIG 1 7.385 -3.461 -3.863 0.00 0.00 +0.165 A ATOM 17 S LIG 1 7.406 -4.047 -5.469 0.00 0.00 -0.061 S ATOM 18 C LIG 1 9.111 -4.211 -5.365 0.00 0.00 +0.068 A ATOM 19 C LIG 1 9.536 -3.802 -4.118 0.00 0.00 +0.120 A ATOM 20 N LIG 1 8.543 -3.369 -3.263 0.00 0.00 -0.233 NA ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 21 ATOM 21 S LIG 1 0.635 -0.404 2.031 0.00 0.00 -0.050 S BRANCH 21 22 ATOM 22 C LIG 1 -0.412 0.989 1.590 0.00 0.00 +0.045 A ATOM 23 C LIG 1 -1.718 1.131 2.094 0.00 0.00 +0.085 A ATOM 24 C LIG 1 -2.453 2.273 1.690 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -3.758 2.448 2.176 0.00 0.00 +0.024 A ATOM 26 C LIG 1 -4.310 1.507 3.044 0.00 0.00 +0.056 A ATOM 27 C LIG 1 -3.541 0.407 3.371 0.00 0.00 +0.124 A ATOM 28 C LIG 1 -1.890 3.218 0.815 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -0.595 3.057 0.336 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -2.274 0.220 2.929 0.00 0.00 -0.253 NA ATOM 31 C LIG 1 0.144 1.948 0.726 0.00 0.00 +0.018 A BRANCH 26 32 ATOM 32 C LIG 1 -5.678 1.619 3.600 0.00 0.00 +0.251 C ATOM 33 N LIG 1 -6.086 2.905 3.871 0.00 0.00 -0.261 N ATOM 34 H LIG 1 -5.454 3.686 3.795 0.00 0.00 +0.157 HD ATOM 35 O LIG 1 -6.301 0.583 3.793 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 -7.330 3.190 4.362 0.00 0.00 +0.165 A ATOM 37 S LIG 1 -7.571 4.848 4.708 0.00 0.00 -0.061 S ATOM 38 C LIG 1 -9.168 4.486 5.221 0.00 0.00 +0.068 A ATOM 39 C LIG 1 -9.399 3.133 5.086 0.00 0.00 +0.120 A ATOM 40 N LIG 1 -8.343 2.397 4.588 0.00 0.00 -0.233 NA ENDBRANCH 33 36 ENDBRANCH 26 32 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7