REMARK Name = BDB001280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.896 -0.570 -0.294 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -0.676 -1.655 -1.159 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.444 -2.817 -1.001 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -2.410 -2.902 0.004 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -2.643 -1.819 0.859 0.00 0.00 -0.018 A ATOM 6 C LIG 1 -1.886 -0.650 0.695 0.00 0.00 +0.052 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.197 0.598 -0.481 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 0.523 1.007 0.688 0.00 0.00 +0.317 C BRANCH 8 10 ATOM 9 C LIG 1 2.042 3.117 0.071 0.00 0.00 -0.099 C ATOM 10 C LIG 1 1.361 2.170 0.356 0.00 0.00 -0.061 C BRANCH 9 12 ATOM 11 C LIG 1 2.143 5.576 -0.100 0.00 0.00 +0.017 C ATOM 12 C LIG 1 2.878 4.264 -0.310 0.00 0.00 +0.085 C ENDBRANCH 9 12 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 13 ATOM 13 S LIG 1 0.543 -1.649 -2.473 0.00 0.00 -0.086 S BRANCH 13 14 ATOM 14 C LIG 1 2.073 -1.459 -1.559 0.00 0.00 +0.016 A ATOM 15 C LIG 1 3.016 -0.461 -1.869 0.00 0.00 -0.027 A ATOM 16 C LIG 1 2.846 0.539 -2.992 0.00 0.00 +0.036 C ATOM 17 C LIG 1 4.151 0.745 -3.766 0.00 0.00 +0.005 C ATOM 18 C LIG 1 5.405 0.844 -2.893 0.00 0.00 +0.005 C ATOM 19 C LIG 1 5.123 0.810 -1.393 0.00 0.00 +0.039 C ATOM 20 C LIG 1 4.167 -0.310 -1.058 0.00 0.00 -0.001 A ATOM 21 C LIG 1 4.355 -1.143 0.052 0.00 0.00 +0.125 A ATOM 22 C LIG 1 3.472 -2.188 0.298 0.00 0.00 +0.047 A ATOM 23 C LIG 1 2.340 -2.344 -0.503 0.00 0.00 +0.019 A BRANCH 21 24 ATOM 24 O LIG 1 5.446 -0.929 0.853 0.00 0.00 -0.481 OA BRANCH 24 25 ATOM 25 C LIG 1 5.095 -0.692 2.213 0.00 0.00 +0.349 C BRANCH 25 26 ATOM 26 C LIG 1 4.127 0.456 2.471 0.00 0.00 +0.343 C ATOM 27 O LIG 1 3.036 0.371 3.013 0.00 0.00 -0.247 OA BRANCH 26 28 ATOM 28 O LIG 1 4.581 1.646 2.026 0.00 0.00 -0.478 OA ATOM 29 H LIG 1 3.829 2.259 2.169 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 5 30 ATOM 30 C LIG 1 -3.688 -1.913 1.943 0.00 0.00 +0.195 C BRANCH 30 31 ATOM 31 O LIG 1 -4.954 -2.320 1.422 0.00 0.00 -0.372 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.694 -1.275 0.774 0.00 0.00 +0.123 C ATOM 33 C LIG 1 -6.272 -0.307 1.813 0.00 0.00 +0.059 C ATOM 34 C LIG 1 -7.593 0.265 1.330 0.00 0.00 +0.162 C ATOM 35 O LIG 1 -8.587 -0.740 1.140 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 -8.086 -2.023 0.755 0.00 0.00 +0.162 C ATOM 37 C LIG 1 -6.801 -1.936 -0.052 0.00 0.00 +0.059 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 13