REMARK Name = BDB044540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.348 -1.225 -0.448 0.00 0.00 -0.304 N ATOM 2 H LIG 1 -0.442 -1.690 -1.343 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.492 -0.660 0.066 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.477 0.294 0.847 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.819 -1.373 -0.292 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.906 -0.560 0.268 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.597 0.242 0.817 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.167 -1.062 0.473 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -5.505 -2.188 0.107 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.125 -0.121 1.228 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -7.461 -0.367 0.694 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -7.815 -1.314 0.747 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.893 0.292 -0.418 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.365 1.282 -0.897 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.980 -0.347 -0.903 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.638 0.117 -2.109 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -10.802 -0.862 -2.320 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -10.211 1.527 -1.925 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.701 0.034 -3.320 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.081 -0.423 2.733 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -4.830 0.097 3.400 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.737 1.444 3.777 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.559 1.938 4.340 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -2.465 1.095 4.523 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.549 -0.245 4.152 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.729 -0.746 3.601 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -3.006 -1.677 -1.782 0.00 0.00 +0.088 C BRANCH 27 28 ATOM 28 C LIG 1 -2.781 -0.502 -2.665 0.00 0.00 +0.061 A ATOM 29 N LIG 1 -1.544 -0.281 -3.225 0.00 0.00 -0.241 NA ATOM 30 C LIG 1 -1.679 0.815 -3.938 0.00 0.00 +0.196 A ATOM 31 N LIG 1 -2.949 1.310 -3.865 0.00 0.00 -0.351 N ATOM 32 H LIG 1 -3.292 2.144 -4.320 0.00 0.00 +0.166 HD ATOM 33 C LIG 1 -3.666 0.482 -3.047 0.00 0.00 +0.107 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.001 -0.748 -0.137 0.00 0.00 +0.140 C BRANCH 34 35 ATOM 35 C LIG 1 1.329 -0.820 1.380 0.00 0.00 +0.162 C ATOM 36 O LIG 1 0.623 -1.453 2.178 0.00 0.00 -0.295 OA BRANCH 35 37 ATOM 37 C LIG 1 2.606 -0.190 1.881 0.00 0.00 +0.172 C BRANCH 37 40 ATOM 38 N LIG 1 5.006 -0.334 1.931 0.00 0.00 -0.303 N ATOM 39 H LIG 1 4.921 0.569 2.378 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 3.857 -0.832 1.347 0.00 0.00 +0.221 C ATOM 41 O LIG 1 3.846 -1.682 0.467 0.00 0.00 -0.275 OA BRANCH 38 42 ATOM 42 C LIG 1 6.353 -0.679 1.463 0.00 0.00 +0.162 C BRANCH 42 43 ATOM 43 C LIG 1 6.571 -0.160 0.013 0.00 0.00 +0.234 C ATOM 44 N LIG 1 7.715 -0.599 -0.616 0.00 0.00 -0.308 N ATOM 45 H LIG 1 8.466 -0.986 -0.061 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 5.823 0.673 -0.503 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 8.127 -0.039 -1.887 0.00 0.00 +0.159 C BRANCH 47 48 ATOM 48 C LIG 1 9.034 1.151 -1.681 0.00 0.00 +0.058 A ATOM 49 N LIG 1 10.301 0.893 -1.259 0.00 0.00 -0.258 NA ATOM 50 C LIG 1 11.110 1.954 -1.048 0.00 0.00 +0.111 A ATOM 51 C LIG 1 10.716 3.271 -1.221 0.00 0.00 +0.020 A ATOM 52 C LIG 1 9.413 3.518 -1.633 0.00 0.00 +0.003 A ATOM 53 C LIG 1 8.555 2.446 -1.863 0.00 0.00 +0.025 A ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 42 43 BRANCH 42 54 ATOM 54 C LIG 1 6.839 -2.118 1.797 0.00 0.00 +0.015 C ATOM 55 C LIG 1 6.653 -2.413 3.293 0.00 0.00 +0.010 C BRANCH 54 57 ATOM 56 C LIG 1 7.057 -4.519 0.950 0.00 0.00 +0.004 C ATOM 57 C LIG 1 6.229 -3.238 0.934 0.00 0.00 +0.002 C ENDBRANCH 54 57 ENDBRANCH 42 54 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 35 37 ENDBRANCH 34 35 BRANCH 34 58 ATOM 58 C LIG 1 1.435 0.501 -0.933 0.00 0.00 +0.033 C BRANCH 58 59 ATOM 59 C LIG 1 0.615 1.803 -0.832 0.00 0.00 -0.015 C ATOM 60 C LIG 1 0.726 2.495 0.525 0.00 0.00 +0.007 C ATOM 61 C LIG 1 1.080 2.783 -1.919 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 34 58 ENDBRANCH 1 34 TORSDOF 22