REMARK Name = BDB046231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.753 1.885 -1.643 0.00 0.00 +0.232 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.335 1.461 -2.003 0.00 0.00 +0.082 C BRANCH 2 3 ATOM 3 C LIG 1 0.536 1.252 -0.767 0.00 0.00 +0.232 C BRANCH 3 4 ATOM 4 O LIG 1 1.854 0.935 -1.219 0.00 0.00 -0.492 OA BRANCH 4 6 ATOM 5 C LIG 1 3.952 -0.039 -0.773 0.00 0.00 -0.002 A ATOM 6 C LIG 1 2.765 0.533 -0.278 0.00 0.00 +0.124 A ATOM 7 C LIG 1 2.583 0.665 1.104 0.00 0.00 +0.049 A ATOM 8 C LIG 1 3.569 0.229 1.993 0.00 0.00 +0.050 A ATOM 9 C LIG 1 4.749 -0.326 1.507 0.00 0.00 +0.129 A ATOM 10 C LIG 1 4.934 -0.480 0.132 0.00 0.00 +0.053 A BRANCH 5 11 ATOM 11 C LIG 1 4.194 -0.224 -2.256 0.00 0.00 +0.038 C BRANCH 11 13 ATOM 12 C LIG 1 2.424 -2.003 -2.734 0.00 0.00 +0.004 C ATOM 13 C LIG 1 3.904 -1.644 -2.752 0.00 0.00 +0.001 C ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 9 14 ATOM 14 O LIG 1 5.661 -0.768 2.437 0.00 0.00 -0.456 OA BRANCH 14 15 ATOM 15 C LIG 1 6.984 -0.453 2.226 0.00 0.00 +0.128 A ATOM 16 C LIG 1 7.412 0.838 1.906 0.00 0.00 +0.046 A ATOM 17 C LIG 1 8.773 1.096 1.740 0.00 0.00 +0.004 A ATOM 18 C LIG 1 9.704 0.070 1.909 0.00 0.00 +0.000 A ATOM 19 C LIG 1 9.277 -1.213 2.252 0.00 0.00 +0.004 A ATOM 20 C LIG 1 7.916 -1.474 2.418 0.00 0.00 +0.046 A ENDBRANCH 14 15 ENDBRANCH 9 14 ENDBRANCH 4 6 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 -2.337 0.872 -0.829 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 -3.652 1.006 -0.478 0.00 0.00 +0.124 A ATOM 23 C LIG 1 -4.215 -0.075 0.221 0.00 0.00 -0.005 A ATOM 24 C LIG 1 -5.570 -0.020 0.602 0.00 0.00 +0.016 A ATOM 25 C LIG 1 -6.372 1.094 0.314 0.00 0.00 -0.006 A ATOM 26 C LIG 1 -5.785 2.163 -0.373 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -4.441 2.121 -0.764 0.00 0.00 +0.046 A BRANCH 25 28 ATOM 28 C LIG 1 -7.782 1.121 0.718 0.00 0.00 +0.084 A ATOM 29 C LIG 1 -8.336 0.726 1.877 0.00 0.00 +0.208 A ATOM 30 N LIG 1 -9.687 0.876 1.937 0.00 0.00 -0.287 N ATOM 31 H LIG 1 -10.271 0.629 2.719 0.00 0.00 +0.172 HD ATOM 32 C LIG 1 -10.276 1.397 0.810 0.00 0.00 +0.291 A ATOM 33 O LIG 1 -11.464 1.612 0.647 0.00 0.00 -0.260 OA ATOM 34 S LIG 1 -9.010 1.712 -0.378 0.00 0.00 -0.023 S BRANCH 29 35 ATOM 35 O LIG 1 -7.688 0.217 2.958 0.00 0.00 -0.493 OA ATOM 36 H LIG 1 -8.339 0.103 3.666 0.00 0.00 +0.294 HD ENDBRANCH 29 35 ENDBRANCH 25 28 BRANCH 23 37 ATOM 37 C LIG 1 -3.413 -1.314 0.561 0.00 0.00 +0.038 C BRANCH 37 38 ATOM 38 C LIG 1 -3.636 -2.478 -0.409 0.00 0.00 +0.001 C ATOM 39 C LIG 1 -3.048 -2.236 -1.792 0.00 0.00 +0.004 C ENDBRANCH 37 38 ENDBRANCH 23 37 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 14