REMARK Name = BDB051362 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.815 -2.492 -0.580 0.00 0.00 +0.009 A ATOM 2 C LIG 1 1.920 -1.934 0.336 0.00 0.00 +0.018 A ATOM 3 C LIG 1 0.645 -1.526 -0.074 0.00 0.00 +0.047 A ATOM 4 C LIG 1 0.251 -1.682 -1.402 0.00 0.00 +0.121 A ATOM 5 C LIG 1 1.139 -2.264 -2.310 0.00 0.00 +0.047 A ATOM 6 C LIG 1 2.412 -2.673 -1.903 0.00 0.00 +0.018 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 4.434 -3.020 -0.056 0.00 0.00 -0.111 S BRANCH 7 8 ATOM 8 C LIG 1 5.416 -1.474 -0.306 0.00 0.00 +0.160 C BRANCH 8 9 ATOM 9 C LIG 1 5.299 -1.017 -1.754 0.00 0.00 +0.318 C ATOM 10 O LIG 1 5.703 -1.628 -2.733 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 4.664 0.158 -1.929 0.00 0.00 -0.480 OA ATOM 12 H LIG 1 4.625 0.265 -2.902 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 C LIG 1 5.064 -0.419 0.757 0.00 0.00 +0.026 C BRANCH 13 14 ATOM 14 C LIG 1 6.140 0.671 0.864 0.00 0.00 +0.001 C BRANCH 14 16 ATOM 15 C LIG 1 4.629 2.532 1.740 0.00 0.00 +0.004 C ATOM 16 C LIG 1 5.866 1.681 1.981 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 17 ATOM 17 O LIG 1 -0.957 -1.335 -1.938 0.00 0.00 -0.492 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.903 -0.641 -1.121 0.00 0.00 +0.232 C BRANCH 18 19 ATOM 19 C LIG 1 -2.793 -1.635 -0.378 0.00 0.00 +0.082 C BRANCH 19 20 ATOM 20 C LIG 1 -3.769 -0.938 0.563 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 O LIG 1 -4.592 -0.058 -0.197 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 -5.497 0.714 0.484 0.00 0.00 +0.123 A ATOM 23 C LIG 1 -6.212 1.641 -0.295 0.00 0.00 -0.009 A ATOM 24 C LIG 1 -5.971 1.750 -1.776 0.00 0.00 +0.047 C ATOM 25 C LIG 1 -7.161 2.473 0.318 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -7.400 2.385 1.688 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.694 1.464 2.456 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -5.746 0.630 1.857 0.00 0.00 +0.046 A ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 13