REMARK Name = BDB048617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.588 -2.043 -0.594 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.352 -3.542 -0.635 0.00 0.00 -0.007 A ATOM 3 C LIG 1 -1.676 -4.274 -1.788 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -1.448 -5.651 -1.842 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -0.897 -6.311 -0.746 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -0.574 -5.598 0.406 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -0.800 -4.222 0.462 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.269 -1.253 -0.572 0.00 0.00 +0.054 C BRANCH 8 9 ATOM 9 C LIG 1 0.527 -1.388 -1.872 0.00 0.00 +0.039 C BRANCH 9 13 ATOM 10 C LIG 1 4.074 1.085 -1.761 0.00 0.00 -0.044 A ATOM 11 C LIG 1 2.879 1.582 -2.297 0.00 0.00 +0.004 A ATOM 12 C LIG 1 1.735 0.782 -2.339 0.00 0.00 +0.004 A ATOM 13 C LIG 1 1.767 -0.528 -1.848 0.00 0.00 -0.047 A ATOM 14 C LIG 1 2.960 -1.023 -1.307 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.104 -0.225 -1.266 0.00 0.00 +0.004 A BRANCH 10 16 ATOM 16 C LIG 1 5.303 1.960 -1.692 0.00 0.00 +0.078 C BRANCH 16 17 ATOM 17 C LIG 1 5.304 2.867 -0.457 0.00 0.00 +0.230 C BRANCH 17 18 ATOM 18 C LIG 1 6.387 3.930 -0.636 0.00 0.00 +0.334 C ATOM 19 O LIG 1 6.379 4.796 -1.498 0.00 0.00 -0.248 OA BRANCH 18 20 ATOM 20 O LIG 1 7.384 3.809 0.279 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 7.166 3.036 0.853 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 O LIG 1 5.656 2.106 0.722 0.00 0.00 -0.365 OA BRANCH 22 24 ATOM 23 C LIG 1 4.994 1.110 2.787 0.00 0.00 +0.034 C ATOM 24 C LIG 1 4.564 2.000 1.639 0.00 0.00 +0.157 C ENDBRANCH 22 24 ENDBRANCH 17 22 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 O LIG 1 -2.311 -1.693 0.613 0.00 0.00 -0.466 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.659 -1.685 0.515 0.00 0.00 +0.229 C ATOM 27 S LIG 1 -4.529 -2.895 1.237 0.00 0.00 +0.006 S BRANCH 26 28 ATOM 28 N LIG 1 -4.248 -0.611 -0.085 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -5.258 -0.600 0.020 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.618 0.678 -0.327 0.00 0.00 +0.109 C BRANCH 30 31 ATOM 31 C LIG 1 -3.392 1.491 0.954 0.00 0.00 +0.054 C BRANCH 31 32 ATOM 32 C LIG 1 -4.685 1.912 1.610 0.00 0.00 -0.046 A ATOM 33 C LIG 1 -5.386 3.034 1.146 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -6.593 3.408 1.739 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.112 2.663 2.796 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.424 1.546 3.264 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.216 1.171 2.675 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 16