REMARK Name = BDB044268 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.179 0.823 0.649 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.359 0.213 0.039 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.158 -0.521 -0.635 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.584 0.837 0.005 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.840 1.855 0.647 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.623 0.159 -0.907 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -4.950 0.630 -0.508 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -4.959 1.515 -0.007 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -6.103 0.157 -1.090 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -6.071 -0.710 -1.963 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.402 0.860 -0.620 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 -8.552 0.423 -1.412 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -9.076 1.111 -1.933 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -9.119 -0.816 -1.423 0.00 0.00 +0.401 C ATOM 15 O LIG 1 -10.106 -1.050 -2.107 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -8.477 -1.695 -0.624 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.869 -3.089 -0.577 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -10.291 -3.251 -0.030 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.698 -3.758 -1.945 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -7.883 -3.732 0.411 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 21 ATOM 21 C LIG 1 -7.604 0.764 0.903 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -8.765 1.602 1.389 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -10.014 1.015 1.635 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -11.093 1.796 2.048 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -10.935 3.169 2.224 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.697 3.764 1.984 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.616 2.985 1.568 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 28 ATOM 28 C LIG 1 -3.273 0.391 -2.393 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -3.761 1.694 -2.934 0.00 0.00 +0.038 A ATOM 30 N LIG 1 -4.880 1.784 -3.728 0.00 0.00 -0.348 N ATOM 31 H LIG 1 -5.471 1.013 -4.016 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -5.062 3.102 -4.030 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -4.133 3.854 -3.486 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -3.315 2.990 -2.807 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 37 ATOM 35 N LIG 1 2.026 1.532 -0.211 0.00 0.00 -0.302 N ATOM 36 H LIG 1 2.167 1.887 0.729 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 0.934 0.716 -0.415 0.00 0.00 +0.234 C ATOM 38 O LIG 1 0.846 -0.067 -1.363 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 3.245 1.331 -0.999 0.00 0.00 +0.161 C BRANCH 39 42 ATOM 40 N LIG 1 4.816 -0.572 -0.979 0.00 0.00 -0.302 N ATOM 41 H LIG 1 5.007 -0.293 -1.934 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 4.115 0.330 -0.205 0.00 0.00 +0.234 C ATOM 43 O LIG 1 4.173 0.340 1.025 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C LIG 1 5.784 -1.471 -0.361 0.00 0.00 +0.162 C BRANCH 44 45 ATOM 45 C LIG 1 7.136 -0.735 -0.219 0.00 0.00 +0.234 C ATOM 46 N LIG 1 8.024 -1.320 0.651 0.00 0.00 -0.301 N ATOM 47 H LIG 1 7.841 -2.264 0.983 0.00 0.00 +0.150 HD ATOM 48 O LIG 1 7.388 0.310 -0.815 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 9.416 -0.857 0.778 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 C LIG 1 10.305 -2.076 0.533 0.00 0.00 +0.328 C ATOM 51 O LIG 1 9.927 -3.233 0.686 0.00 0.00 -0.249 OA BRANCH 50 52 ATOM 52 O LIG 1 11.555 -1.700 0.151 0.00 0.00 -0.467 OA ATOM 53 C LIG 1 12.441 -2.789 -0.114 0.00 0.00 +0.280 C ENDBRANCH 50 52 ENDBRANCH 49 50 BRANCH 49 54 ATOM 54 C LIG 1 9.701 -0.296 2.176 0.00 0.00 +0.088 C BRANCH 54 55 ATOM 55 C LIG 1 9.203 1.097 2.372 0.00 0.00 +0.038 A ATOM 56 N LIG 1 7.878 1.459 2.307 0.00 0.00 -0.348 N ATOM 57 H LIG 1 7.094 0.863 2.079 0.00 0.00 +0.166 HD ATOM 58 C LIG 1 7.805 2.801 2.549 0.00 0.00 +0.196 A ATOM 59 N LIG 1 8.993 3.319 2.763 0.00 0.00 -0.244 NA ATOM 60 C LIG 1 9.868 2.273 2.652 0.00 0.00 +0.133 A ENDBRANCH 54 55 ENDBRANCH 49 54 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 61 ATOM 61 C LIG 1 5.897 -2.832 -1.091 0.00 0.00 +0.015 C ATOM 62 C LIG 1 4.668 -3.693 -0.753 0.00 0.00 +0.010 C BRANCH 61 64 ATOM 63 C LIG 1 7.293 -2.063 -3.123 0.00 0.00 +0.004 C ATOM 64 C LIG 1 6.044 -2.773 -2.627 0.00 0.00 +0.002 C ENDBRANCH 61 64 ENDBRANCH 44 61 ENDBRANCH 40 44 ENDBRANCH 39 42 BRANCH 39 65 ATOM 65 C LIG 1 3.946 2.675 -1.288 0.00 0.00 +0.012 C ATOM 66 C LIG 1 4.624 3.296 -0.064 0.00 0.00 +0.009 C ATOM 67 C LIG 1 4.952 2.554 -2.434 0.00 0.00 +0.009 C ENDBRANCH 39 65 ENDBRANCH 35 39 ENDBRANCH 1 37 BRANCH 1 68 ATOM 68 C LIG 1 0.244 0.071 1.920 0.00 0.00 +0.034 C BRANCH 68 69 ATOM 69 C LIG 1 -0.762 0.162 3.085 0.00 0.00 -0.015 C ATOM 70 C LIG 1 -0.351 -0.805 4.200 0.00 0.00 +0.007 C ATOM 71 C LIG 1 -0.863 1.580 3.648 0.00 0.00 +0.007 C ENDBRANCH 68 69 ENDBRANCH 1 68 TORSDOF 26