REMARK Name = BDB001243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.058 0.684 0.890 0.00 0.00 -0.285 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.590 1.890 0.584 0.00 0.00 +0.291 A ATOM 3 O LIG 1 -1.751 2.832 0.045 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 -2.549 3.917 -0.156 0.00 0.00 +0.157 A ATOM 5 C LIG 1 -3.823 3.586 0.267 0.00 0.00 +0.111 A ATOM 6 C LIG 1 -4.841 4.542 0.167 0.00 0.00 +0.031 A ATOM 7 C LIG 1 -4.516 5.800 -0.364 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -3.212 6.095 -0.782 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -2.184 5.148 -0.687 0.00 0.00 +0.048 A ATOM 10 N LIG 1 -3.835 2.298 0.734 0.00 0.00 -0.195 NA ENDBRANCH 1 2 BRANCH 1 11 ATOM 11 C LIG 1 -2.890 -0.294 1.583 0.00 0.00 +0.109 C BRANCH 11 12 ATOM 12 C LIG 1 -3.784 -1.069 0.607 0.00 0.00 +0.019 C BRANCH 12 13 ATOM 13 C LIG 1 -2.983 -1.948 -0.358 0.00 0.00 +0.002 C BRANCH 13 14 ATOM 14 C LIG 1 -3.860 -2.858 -1.225 0.00 0.00 +0.000 C BRANCH 14 15 ATOM 15 C LIG 1 -4.714 -2.088 -2.237 0.00 0.00 -0.000 C BRANCH 15 17 ATOM 16 C LIG 1 -4.785 -3.884 -4.053 0.00 0.00 +0.004 C ATOM 17 C LIG 1 -5.584 -2.998 -3.109 0.00 0.00 -0.003 C ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 1 18 ATOM 18 C LIG 1 -0.615 0.469 0.839 0.00 0.00 +0.114 C BRANCH 18 19 ATOM 19 C LIG 1 0.081 1.020 2.090 0.00 0.00 +0.054 C BRANCH 19 20 ATOM 20 C LIG 1 1.571 0.788 2.042 0.00 0.00 -0.046 A ATOM 21 C LIG 1 2.124 -0.396 2.550 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.500 -0.620 2.481 0.00 0.00 +0.046 A ATOM 23 C LIG 1 4.323 0.330 1.884 0.00 0.00 +0.122 A ATOM 24 C LIG 1 3.793 1.524 1.402 0.00 0.00 +0.046 A ATOM 25 C LIG 1 2.418 1.747 1.468 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 O LIG 1 5.672 0.133 1.844 0.00 0.00 -0.475 OA BRANCH 26 27 ATOM 27 C LIG 1 6.162 -0.526 0.655 0.00 0.00 +0.203 C ATOM 28 C LIG 1 7.520 0.152 0.388 0.00 0.00 +0.068 C BRANCH 27 29 ATOM 29 C LIG 1 5.319 -0.368 -0.641 0.00 0.00 +0.349 C ATOM 30 O LIG 1 5.400 0.541 -1.455 0.00 0.00 -0.246 OA BRANCH 29 31 ATOM 31 O LIG 1 4.395 -1.335 -0.824 0.00 0.00 -0.478 OA ATOM 32 H LIG 1 3.909 -1.045 -1.624 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 27 29 BRANCH 27 33 ATOM 33 C LIG 1 6.387 -2.017 1.020 0.00 0.00 +0.056 C ATOM 34 C LIG 1 7.166 -2.837 -0.002 0.00 0.00 +0.008 C ENDBRANCH 27 33 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 1 18 TORSDOF 15