REMARK Name = BDB044767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.547 -1.270 0.204 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.287 -2.243 0.274 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.832 -0.973 -0.210 0.00 0.00 +0.243 C ATOM 4 O LIG 1 -2.166 0.158 -0.559 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.787 -2.182 -0.218 0.00 0.00 +0.213 C BRANCH 5 6 ATOM 6 O LIG 1 -4.148 -1.802 -0.313 0.00 0.00 -0.295 OA BRANCH 6 7 ATOM 7 P LIG 1 -4.817 -1.141 0.992 0.00 0.00 +0.331 P ATOM 8 O LIG 1 -3.867 -0.834 2.105 0.00 0.00 -0.259 OA BRANCH 7 9 ATOM 9 O LIG 1 -5.821 -2.319 1.431 0.00 0.00 -0.324 OA ATOM 10 H LIG 1 -5.351 -3.026 1.911 0.00 0.00 +0.220 HD ENDBRANCH 7 9 BRANCH 7 11 ATOM 11 C LIG 1 -5.891 0.151 0.413 0.00 0.00 +0.127 C BRANCH 11 12 ATOM 12 C LIG 1 -5.158 1.335 -0.208 0.00 0.00 +0.017 C BRANCH 12 13 ATOM 13 C LIG 1 -6.092 2.448 -0.687 0.00 0.00 +0.036 C BRANCH 13 14 ATOM 14 C LIG 1 -6.810 3.154 0.437 0.00 0.00 -0.047 A ATOM 15 C LIG 1 -8.163 2.894 0.693 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -8.818 3.530 1.750 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -8.128 4.434 2.555 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.784 4.705 2.303 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.126 4.065 1.252 0.00 0.00 +0.003 A ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 -2.449 -3.095 -1.406 0.00 0.00 +0.041 C BRANCH 20 21 ATOM 21 C LIG 1 -3.362 -4.321 -1.540 0.00 0.00 +0.003 C BRANCH 21 22 ATOM 22 C LIG 1 -3.293 -5.258 -0.334 0.00 0.00 -0.003 C ATOM 23 C LIG 1 -4.107 -6.523 -0.565 0.00 0.00 +0.004 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 3 5 BRANCH 1 24 ATOM 24 C LIG 1 0.525 -0.269 0.176 0.00 0.00 +0.102 C BRANCH 24 25 ATOM 25 C LIG 1 1.127 -0.092 -1.256 0.00 0.00 +0.135 C BRANCH 25 26 ATOM 26 O LIG 1 0.074 0.041 -2.228 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.670 0.519 -1.797 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 2.020 1.159 -1.395 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 3.533 0.830 -1.405 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 5.602 1.317 -0.199 0.00 0.00 -0.315 N ATOM 31 H LIG 1 5.836 0.358 -0.423 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 4.322 1.760 -0.473 0.00 0.00 +0.216 C ATOM 33 O LIG 1 3.865 2.800 -0.007 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 6.440 2.026 0.747 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 C LIG 1 7.862 1.473 0.752 0.00 0.00 +0.018 C BRANCH 35 37 ATOM 36 C LIG 1 9.049 3.609 1.487 0.00 0.00 +0.004 C ATOM 37 C LIG 1 8.770 2.143 1.785 0.00 0.00 -0.002 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 38 ATOM 38 C LIG 1 4.176 0.808 -2.821 0.00 0.00 -0.005 C ATOM 39 C LIG 1 4.168 2.171 -3.524 0.00 0.00 +0.008 C ATOM 40 C LIG 1 3.535 -0.248 -3.726 0.00 0.00 +0.008 C ENDBRANCH 29 38 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 41 ATOM 41 C LIG 1 1.557 -0.515 1.300 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 1.982 -1.968 1.612 0.00 0.00 -0.015 C ATOM 43 C LIG 1 2.578 -2.718 0.425 0.00 0.00 +0.007 C ATOM 44 C LIG 1 2.988 -1.968 2.770 0.00 0.00 +0.007 C ENDBRANCH 41 42 ENDBRANCH 24 41 ENDBRANCH 1 24 TORSDOF 23