REMARK Name = BDB050899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.051 -0.002 -1.061 0.00 0.00 +0.085 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.107 0.252 -2.067 0.00 0.00 -0.311 NA ATOM 3 H LIG 1 -1.730 -0.557 -2.122 0.00 0.00 +0.122 HD BRANCH 2 4 ATOM 4 C LIG 1 -1.898 1.466 -1.835 0.00 0.00 +0.081 C BRANCH 4 5 ATOM 5 C LIG 1 -2.874 1.394 -0.661 0.00 0.00 +0.021 C BRANCH 5 6 ATOM 6 C LIG 1 -3.705 2.678 -0.569 0.00 0.00 +0.056 C BRANCH 6 7 ATOM 7 C LIG 1 -4.640 2.644 0.587 0.00 0.00 +0.035 A ATOM 8 N LIG 1 -5.994 2.448 0.457 0.00 0.00 -0.348 N ATOM 9 H LIG 1 -6.507 2.298 -0.405 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -6.538 2.491 1.711 0.00 0.00 +0.196 A ATOM 11 N LIG 1 -5.622 2.688 2.631 0.00 0.00 -0.244 NA ATOM 12 C LIG 1 -4.439 2.784 1.946 0.00 0.00 +0.133 A ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 1.304 -0.327 -1.782 0.00 0.00 +0.161 C BRANCH 13 14 ATOM 14 O LIG 1 1.147 -1.470 -2.640 0.00 0.00 -0.388 OA ATOM 15 H LIG 1 0.630 -1.155 -3.411 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 1.869 0.826 -2.654 0.00 0.00 +0.167 C BRANCH 16 17 ATOM 17 O LIG 1 0.961 1.088 -3.753 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 0.050 0.941 -3.409 0.00 0.00 +0.210 HD ENDBRANCH 16 17 BRANCH 16 19 ATOM 19 C LIG 1 2.130 2.144 -1.942 0.00 0.00 +0.218 C BRANCH 19 20 ATOM 20 S LIG 1 3.513 2.120 -0.821 0.00 0.00 +0.032 S ATOM 21 O LIG 1 4.595 1.359 -1.408 0.00 0.00 -0.158 OA ATOM 22 O LIG 1 3.705 3.477 -0.347 0.00 0.00 -0.158 OA BRANCH 20 23 ATOM 23 N LIG 1 2.895 1.287 0.513 0.00 0.00 -0.194 NA ATOM 24 H LIG 1 2.651 1.952 1.257 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 3.637 0.101 1.011 0.00 0.00 +0.105 C BRANCH 25 26 ATOM 26 C LIG 1 4.588 0.437 2.162 0.00 0.00 +0.017 C BRANCH 26 28 ATOM 27 C LIG 1 6.793 1.434 2.876 0.00 0.00 +0.004 C ATOM 28 C LIG 1 5.781 1.298 1.744 0.00 0.00 -0.002 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 1 29 ATOM 29 C LIG 1 -0.412 -1.085 -0.002 0.00 0.00 +0.025 C BRANCH 29 30 ATOM 30 C LIG 1 -0.885 -2.473 -0.496 0.00 0.00 -0.009 C ATOM 31 C LIG 1 -0.256 -3.578 0.383 0.00 0.00 +0.003 C ATOM 32 C LIG 1 -1.003 -4.900 0.248 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -2.454 -4.783 0.721 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -2.993 -3.355 0.660 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -2.427 -2.592 -0.534 0.00 0.00 +0.003 C ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 17