REMARK Name = BDB012041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.703 0.721 -0.641 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.797 0.157 0.635 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -0.808 0.417 1.590 0.00 0.00 +0.008 A ATOM 4 C LIG 1 0.296 1.226 1.278 0.00 0.00 -0.010 A ATOM 5 C LIG 1 0.357 1.830 0.016 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -0.628 1.569 -0.940 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -3.853 -0.214 -1.372 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -4.247 0.095 -0.483 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.647 0.358 -1.738 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.331 0.545 -2.908 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -7.979 1.199 -2.866 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -6.971 0.358 -2.458 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -7.032 -0.738 -1.494 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -5.838 -1.610 -1.880 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.791 -0.622 -2.409 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -5.614 0.546 -2.967 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -7.731 2.214 -3.528 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -6.863 -0.245 -0.037 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -7.783 -0.765 0.850 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -8.633 -1.182 0.490 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.951 0.504 0.309 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.827 -0.341 2.247 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -9.180 -0.703 2.837 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -9.333 -1.756 3.759 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -10.612 -2.063 4.247 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -11.733 -1.359 3.805 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -11.587 -0.330 2.883 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.147 -2.523 4.290 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -6.912 -2.398 3.401 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -10.320 -0.000 2.406 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -6.659 -0.934 3.055 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -9.452 0.842 -2.538 0.00 0.00 +0.164 C BRANCH 32 33 ATOM 33 C LIG 1 -10.160 0.032 -3.682 0.00 0.00 -0.011 C ATOM 34 C LIG 1 -11.633 -0.242 -3.298 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -10.148 0.793 -5.024 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -9.487 -1.335 -3.912 0.00 0.00 +0.013 C ENDBRANCH 32 33 BRANCH 32 38 ATOM 37 C LIG 1 -10.952 2.399 -1.274 0.00 0.00 +0.230 C ATOM 38 N LIG 1 -10.103 2.139 -2.322 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -9.777 2.896 -2.917 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 -11.287 1.518 -0.481 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -11.523 3.841 -1.234 0.00 0.00 +0.137 C ATOM 42 C LIG 1 -10.432 4.911 -1.256 0.00 0.00 +0.034 C BRANCH 41 44 ATOM 43 C LIG 1 -11.863 4.157 1.194 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -12.488 3.992 -0.114 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 -13.039 3.130 -0.082 0.00 0.00 +0.122 HD ENDBRANCH 41 44 ENDBRANCH 37 41 ENDBRANCH 32 38 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 1.396 1.424 2.302 0.00 0.00 +0.264 C BRANCH 46 47 ATOM 47 O LIG 1 2.691 1.636 1.718 0.00 0.00 -0.487 OA BRANCH 47 48 ATOM 48 C LIG 1 3.451 0.509 1.556 0.00 0.00 +0.121 A ATOM 49 C LIG 1 4.796 0.619 1.902 0.00 0.00 +0.046 A ATOM 50 C LIG 1 5.658 -0.474 1.760 0.00 0.00 +0.009 A ATOM 51 C LIG 1 5.190 -1.687 1.237 0.00 0.00 -0.028 A ATOM 52 C LIG 1 3.838 -1.780 0.878 0.00 0.00 +0.009 A ATOM 53 C LIG 1 2.976 -0.688 1.027 0.00 0.00 +0.046 A BRANCH 51 54 ATOM 54 C LIG 1 6.082 -2.906 1.137 0.00 0.00 +0.165 C BRANCH 54 55 ATOM 55 N LIG 1 7.414 -2.646 0.587 0.00 0.00 -0.216 N ATOM 56 C LIG 1 8.536 -3.267 1.119 0.00 0.00 +0.236 C ATOM 57 O LIG 1 8.477 -3.928 2.158 0.00 0.00 -0.274 OA BRANCH 56 58 ATOM 58 C LIG 1 9.889 -2.984 0.449 0.00 0.00 +0.088 C ATOM 59 C LIG 1 10.462 -1.670 1.044 0.00 0.00 +0.087 C ATOM 60 C LIG 1 11.991 -1.745 1.188 0.00 0.00 +0.013 C ATOM 61 C LIG 1 12.427 -2.885 2.104 0.00 0.00 +0.001 C ATOM 62 C LIG 1 11.614 -4.164 1.928 0.00 0.00 +0.001 C ATOM 63 C LIG 1 10.833 -4.194 0.619 0.00 0.00 +0.013 C BRANCH 59 64 ATOM 64 C LIG 1 10.101 -0.453 0.188 0.00 0.00 +0.217 C ATOM 65 N LIG 1 10.394 0.755 0.765 0.00 0.00 -0.308 N ATOM 66 H LIG 1 10.755 0.789 1.709 0.00 0.00 +0.149 HD ATOM 67 O LIG 1 9.567 -0.544 -0.915 0.00 0.00 -0.275 OA BRANCH 65 68 ATOM 68 C LIG 1 10.295 2.018 0.042 0.00 0.00 +0.103 C ATOM 69 C LIG 1 9.569 3.037 0.896 0.00 0.00 -0.024 A ATOM 70 C LIG 1 10.258 4.076 1.548 0.00 0.00 -0.042 A ATOM 71 C LIG 1 9.534 5.004 2.315 0.00 0.00 +0.004 A ATOM 72 C LIG 1 8.149 4.895 2.446 0.00 0.00 +0.000 A ATOM 73 C LIG 1 7.471 3.862 1.815 0.00 0.00 +0.000 A ATOM 74 C LIG 1 11.747 4.276 1.386 0.00 0.00 +0.035 C ATOM 75 C LIG 1 12.466 3.053 0.820 0.00 0.00 +0.007 C ATOM 76 C LIG 1 8.175 2.935 1.048 0.00 0.00 +0.006 A ATOM 77 C LIG 1 11.701 2.485 -0.373 0.00 0.00 +0.027 C ENDBRANCH 65 68 ENDBRANCH 59 64 ENDBRANCH 56 58 BRANCH 55 78 ATOM 78 N LIG 1 7.404 -2.133 -0.730 0.00 0.00 -0.230 N ATOM 79 H LIG 1 7.916 -1.260 -0.880 0.00 0.00 +0.173 HD ATOM 80 C LIG 1 7.240 -2.996 -1.806 0.00 0.00 +0.246 C ATOM 81 O LIG 1 6.934 -4.183 -1.693 0.00 0.00 -0.273 OA BRANCH 80 82 ATOM 82 C LIG 1 7.460 -2.300 -3.170 0.00 0.00 +0.139 C ATOM 83 C LIG 1 6.206 -1.521 -3.550 0.00 0.00 +0.034 C BRANCH 82 84 ATOM 84 N LIG 1 7.756 -3.283 -4.236 0.00 0.00 -0.309 NA ATOM 85 H LIG 1 7.089 -4.056 -4.139 0.00 0.00 +0.122 HD ATOM 86 C LIG 1 9.102 -3.824 -4.109 0.00 0.00 +0.101 C ENDBRANCH 82 84 ENDBRANCH 80 82 ENDBRANCH 55 78 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 20