REMARK Name = BDB044652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.015 -0.418 -1.306 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.457 -0.668 -1.146 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.339 -1.433 -1.807 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.343 -0.067 -0.606 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.413 0.729 0.328 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.784 -0.577 -0.523 0.00 0.00 +0.114 C BRANCH 6 7 ATOM 7 C LIG 1 3.873 -1.645 0.591 0.00 0.00 +0.029 C BRANCH 7 8 ATOM 8 C LIG 1 4.601 -1.292 1.911 0.00 0.00 -0.009 C ATOM 9 C LIG 1 3.828 -0.309 2.810 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.157 1.167 2.609 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.658 1.421 2.591 0.00 0.00 +0.000 C ATOM 12 C LIG 1 6.357 0.559 1.549 0.00 0.00 +0.000 C ATOM 13 C LIG 1 6.084 -0.925 1.767 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 4.859 -0.783 -1.599 0.00 0.00 +0.248 C BRANCH 14 15 ATOM 15 O LIG 1 4.476 -1.869 -2.482 0.00 0.00 -0.378 OA ATOM 16 H LIG 1 5.013 -1.742 -3.294 0.00 0.00 +0.211 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 P LIG 1 5.226 0.667 -2.606 0.00 0.00 +0.360 P ATOM 18 O LIG 1 6.069 1.747 -2.009 0.00 0.00 -0.256 OA BRANCH 17 19 ATOM 19 O LIG 1 5.965 0.004 -3.884 0.00 0.00 -0.322 OA ATOM 20 H LIG 1 6.316 0.699 -4.476 0.00 0.00 +0.220 HD ENDBRANCH 17 19 BRANCH 17 22 ATOM 21 C LIG 1 3.238 2.305 -2.747 0.00 0.00 +0.204 C ATOM 22 O LIG 1 3.865 1.165 -3.305 0.00 0.00 -0.310 OA ENDBRANCH 17 22 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 23 ATOM 23 N LIG 1 -1.086 -0.010 -0.435 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -0.971 0.876 0.051 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -2.026 -0.902 0.023 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -2.045 -2.086 -0.321 0.00 0.00 -0.274 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.084 -0.322 0.983 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 N LIG 1 -4.192 -1.279 1.001 0.00 0.00 -0.303 N ATOM 29 H LIG 1 -4.004 -2.201 0.617 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 -5.458 -0.924 1.398 0.00 0.00 +0.217 C ATOM 31 O LIG 1 -5.726 0.194 1.825 0.00 0.00 -0.275 OA BRANCH 30 32 ATOM 32 C LIG 1 -6.477 -2.053 1.276 0.00 0.00 +0.075 C ATOM 33 C LIG 1 -7.858 -1.672 1.804 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -8.573 -1.002 0.631 0.00 0.00 +0.001 C ATOM 35 C LIG 1 -7.797 -1.389 -0.626 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -6.761 -2.415 -0.180 0.00 0.00 +0.013 C ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -2.506 -0.110 2.392 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -1.931 1.272 2.597 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -2.779 2.388 2.643 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -2.255 3.669 2.818 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -0.879 3.848 2.950 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -0.029 2.744 2.915 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -0.552 1.461 2.746 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 27 37 ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 44 ATOM 44 C LIG 1 -0.059 0.297 -2.663 0.00 0.00 +0.034 C BRANCH 44 45 ATOM 45 C LIG 1 -1.302 -0.049 -3.509 0.00 0.00 -0.015 C ATOM 46 C LIG 1 -1.325 -1.518 -3.931 0.00 0.00 +0.007 C ATOM 47 C LIG 1 -1.341 0.843 -4.753 0.00 0.00 +0.007 C ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 17