REMARK Name = BDB064059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.792 -0.917 0.894 0.00 0.00 +0.037 A ATOM 2 C LIG 1 0.168 -2.167 0.940 0.00 0.00 +0.015 A ATOM 3 C LIG 1 -1.226 -2.265 1.034 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -2.014 -1.115 1.071 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -1.386 0.136 1.014 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.007 0.239 0.923 0.00 0.00 +0.015 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.420 -1.124 1.168 0.00 0.00 -0.282 N ATOM 8 H LIG 1 -3.866 -0.217 1.178 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.255 -2.226 1.139 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -3.932 -3.393 0.960 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.703 -1.911 1.297 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -6.635 -2.639 0.551 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -8.001 -2.364 0.666 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -8.459 -1.368 1.541 0.00 0.00 -0.030 A ATOM 15 C LIG 1 -7.512 -0.655 2.298 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.146 -0.925 2.184 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 C LIG 1 -9.924 -1.014 1.715 0.00 0.00 +0.143 C BRANCH 17 18 ATOM 18 N LIG 1 -10.873 -1.875 0.986 0.00 0.00 -0.290 N ATOM 19 C LIG 1 -11.288 -1.601 -0.328 0.00 0.00 +0.247 C ATOM 20 O LIG 1 -11.934 -2.356 -1.051 0.00 0.00 -0.270 OA BRANCH 19 21 ATOM 21 C LIG 1 -10.928 -0.305 -0.938 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -11.546 0.872 -0.505 0.00 0.00 +0.060 A ATOM 23 C LIG 1 -11.227 2.078 -1.125 0.00 0.00 +0.143 A ATOM 24 O LIG 1 -11.818 3.197 -0.609 0.00 0.00 -0.481 OA ATOM 25 C LIG 1 -11.722 4.354 -1.429 0.00 0.00 +0.325 C ATOM 26 C LIG 1 -10.592 4.482 -2.450 0.00 0.00 +0.255 C ATOM 27 N LIG 1 -9.983 3.309 -2.797 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -9.288 3.349 -3.530 0.00 0.00 +0.155 HD ATOM 29 O LIG 1 -10.273 5.547 -2.973 0.00 0.00 -0.272 OA ATOM 30 C LIG 1 -10.315 2.101 -2.185 0.00 0.00 +0.076 A ATOM 31 C LIG 1 -9.717 0.921 -2.630 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -10.028 -0.290 -2.009 0.00 0.00 +0.015 A ENDBRANCH 19 21 BRANCH 18 33 ATOM 33 C LIG 1 -11.237 -3.109 1.676 0.00 0.00 +0.077 C ATOM 34 C LIG 1 -11.316 -4.451 1.002 0.00 0.00 +0.024 C ATOM 35 C LIG 1 -12.569 -3.788 1.506 0.00 0.00 +0.024 C ENDBRANCH 18 33 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 38 ATOM 36 N LIG 1 2.890 0.257 1.312 0.00 0.00 -0.311 N ATOM 37 H LIG 1 2.347 0.918 1.848 0.00 0.00 +0.149 HD ATOM 38 C LIG 1 2.279 -0.869 0.798 0.00 0.00 +0.244 C ATOM 39 O LIG 1 2.892 -1.811 0.311 0.00 0.00 -0.270 OA BRANCH 36 40 ATOM 40 C LIG 1 4.332 0.414 1.327 0.00 0.00 +0.104 C BRANCH 40 41 ATOM 41 C LIG 1 4.790 1.565 0.432 0.00 0.00 +0.019 C BRANCH 41 42 ATOM 42 C LIG 1 4.532 1.363 -1.064 0.00 0.00 +0.002 C BRANCH 42 43 ATOM 43 C LIG 1 5.176 0.138 -1.723 0.00 0.00 +0.002 C BRANCH 43 44 ATOM 44 C LIG 1 6.707 0.138 -1.747 0.00 0.00 +0.019 C BRANCH 44 45 ATOM 45 C LIG 1 7.335 -0.564 -0.543 0.00 0.00 +0.104 C BRANCH 45 47 ATOM 46 C LIG 1 9.646 0.357 -0.490 0.00 0.00 +0.230 C ATOM 47 N LIG 1 8.767 -0.687 -0.680 0.00 0.00 -0.314 N ATOM 48 H LIG 1 9.185 -1.548 -1.033 0.00 0.00 +0.149 HD ATOM 49 O LIG 1 9.297 1.471 -0.114 0.00 0.00 -0.274 OA BRANCH 46 50 ATOM 50 C LIG 1 11.124 -0.050 -0.715 0.00 0.00 +0.138 C BRANCH 50 51 ATOM 51 N LIG 1 11.181 -1.263 -1.583 0.00 0.00 -0.320 NA ATOM 52 H LIG 1 10.904 -0.990 -2.529 0.00 0.00 +0.119 HD ATOM 53 H LIG 1 12.159 -1.552 -1.668 0.00 0.00 +0.119 HD ENDBRANCH 50 51 BRANCH 50 54 ATOM 54 C LIG 1 11.976 1.056 -1.350 0.00 0.00 +0.029 C BRANCH 54 55 ATOM 55 C LIG 1 12.154 2.351 -0.544 0.00 0.00 +0.023 C BRANCH 55 56 ATOM 56 C LIG 1 12.570 2.186 0.918 0.00 0.00 +0.115 C BRANCH 56 57 ATOM 57 N LIG 1 13.772 1.386 1.067 0.00 0.00 -0.356 N ATOM 58 H LIG 1 13.609 0.388 1.012 0.00 0.00 +0.162 HD BRANCH 57 61 ATOM 59 N LIG 1 15.424 2.879 0.252 0.00 0.00 -0.269 NA ATOM 60 H LIG 1 14.670 3.562 0.337 0.00 0.00 +0.190 HD ATOM 61 C LIG 1 15.001 1.733 0.630 0.00 0.00 +0.188 C BRANCH 61 62 ATOM 62 N LIG 1 15.840 0.680 0.629 0.00 0.00 -0.370 N ATOM 63 H LIG 1 16.773 1.012 0.391 0.00 0.00 +0.159 HD ATOM 64 H LIG 1 15.866 0.211 1.525 0.00 0.00 +0.159 HD ENDBRANCH 61 62 ENDBRANCH 57 61 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 50 54 ENDBRANCH 46 50 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 ENDBRANCH 1 38 TORSDOF 22