REMARK Name = BDB064793 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.199 -2.042 -1.223 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.810 -1.965 -0.540 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.428 -0.676 -0.209 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.152 0.025 -0.244 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -0.056 -2.928 -0.430 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 0.831 -0.346 0.439 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 2.043 -0.747 -0.437 0.00 0.00 +0.234 C ATOM 8 N LIG 1 3.158 -1.230 0.220 0.00 0.00 -0.300 N ATOM 9 H LIG 1 2.952 -1.857 0.988 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 2.046 -0.538 -1.651 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 4.337 -1.609 -0.568 0.00 0.00 +0.187 C BRANCH 11 12 ATOM 12 C LIG 1 5.255 -2.479 0.315 0.00 0.00 +0.236 C ATOM 13 N LIG 1 5.918 -1.828 1.334 0.00 0.00 -0.305 N ATOM 14 H LIG 1 6.025 -0.828 1.271 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 5.315 -3.700 0.177 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 6.907 -2.530 2.143 0.00 0.00 +0.200 C BRANCH 16 17 ATOM 17 C LIG 1 8.350 -2.379 1.645 0.00 0.00 +0.231 C ATOM 18 N LIG 1 8.522 -1.544 0.555 0.00 0.00 -0.303 N ATOM 19 H LIG 1 7.727 -1.464 -0.077 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 9.293 -2.925 2.215 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 9.857 -1.374 0.002 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 10.755 -0.545 0.955 0.00 0.00 +0.234 C ATOM 23 N LIG 1 12.096 -0.661 0.686 0.00 0.00 -0.302 N ATOM 24 H LIG 1 12.428 -1.310 -0.023 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 10.319 0.237 1.796 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 13.117 0.143 1.344 0.00 0.00 +0.163 C BRANCH 26 27 ATOM 27 C LIG 1 14.051 0.678 0.242 0.00 0.00 +0.234 C ATOM 28 N LIG 1 14.865 1.724 0.625 0.00 0.00 -0.302 N ATOM 29 H LIG 1 15.018 1.872 1.621 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 14.033 0.242 -0.910 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 15.927 2.215 -0.246 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 17.249 1.825 0.445 0.00 0.00 +0.231 C ATOM 33 O LIG 1 17.337 1.628 1.653 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 18.352 1.765 -0.361 0.00 0.00 -0.328 N ATOM 35 H LIG 1 18.269 1.681 -1.366 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 19.201 1.415 0.061 0.00 0.00 +0.145 HD ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 15.866 3.734 -0.437 0.00 0.00 +0.034 C BRANCH 37 38 ATOM 38 C LIG 1 14.730 4.286 -1.328 0.00 0.00 -0.015 C ATOM 39 C LIG 1 14.750 3.694 -2.737 0.00 0.00 +0.007 C ATOM 40 C LIG 1 13.341 4.134 -0.707 0.00 0.00 +0.007 C ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 41 ATOM 41 C LIG 1 13.856 -0.627 2.451 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 14.461 -1.936 2.001 0.00 0.00 -0.045 A ATOM 43 C LIG 1 15.784 -1.994 1.536 0.00 0.00 +0.004 A ATOM 44 C LIG 1 16.323 -3.204 1.097 0.00 0.00 +0.000 A ATOM 45 C LIG 1 15.551 -4.364 1.114 0.00 0.00 +0.000 A ATOM 46 C LIG 1 14.237 -4.318 1.579 0.00 0.00 +0.000 A ATOM 47 C LIG 1 13.695 -3.111 2.019 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 26 41 ENDBRANCH 23 26 ENDBRANCH 21 22 BRANCH 21 48 ATOM 48 C LIG 1 9.819 -0.690 -1.371 0.00 0.00 +0.043 C BRANCH 48 49 ATOM 49 C LIG 1 9.455 0.795 -1.290 0.00 0.00 +0.123 C BRANCH 49 50 ATOM 50 C LIG 1 8.940 1.291 -2.610 0.00 0.00 +0.305 C ATOM 51 O LIG 1 7.773 1.165 -2.954 0.00 0.00 -0.251 OA BRANCH 50 52 ATOM 52 O LIG 1 9.882 1.862 -3.388 0.00 0.00 -0.481 OA ATOM 53 H LIG 1 10.781 1.860 -3.014 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 21 48 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 11 12 BRANCH 11 54 ATOM 54 C LIG 1 5.051 -0.425 -1.278 0.00 0.00 +0.141 C ATOM 55 C LIG 1 5.023 0.913 -0.544 0.00 0.00 +0.040 C BRANCH 54 56 ATOM 56 O LIG 1 6.424 -0.746 -1.550 0.00 0.00 -0.390 OA ATOM 57 H LIG 1 6.745 -0.026 -2.139 0.00 0.00 +0.210 HD ENDBRANCH 54 56 ENDBRANCH 11 54 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 58 ATOM 58 C LIG 1 0.867 -0.599 1.948 0.00 0.00 +0.043 C BRANCH 58 59 ATOM 59 C LIG 1 0.547 -2.015 2.424 0.00 0.00 +0.123 C BRANCH 59 60 ATOM 60 C LIG 1 0.460 -2.017 3.922 0.00 0.00 +0.305 C ATOM 61 O LIG 1 -0.539 -1.766 4.579 0.00 0.00 -0.251 OA BRANCH 60 62 ATOM 62 O LIG 1 1.644 -2.248 4.518 0.00 0.00 -0.481 OA ATOM 63 H LIG 1 1.440 -2.220 5.477 0.00 0.00 +0.295 HD ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 6 58 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 65 ATOM 64 C LIG 1 -3.623 -1.236 0.654 0.00 0.00 +0.234 C ATOM 65 N LIG 1 -3.037 -1.015 -0.584 0.00 0.00 -0.302 N ATOM 66 H LIG 1 -3.498 -0.328 -1.176 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 -3.611 -2.323 1.221 0.00 0.00 -0.274 OA BRANCH 64 68 ATOM 68 C LIG 1 -4.141 0.061 1.314 0.00 0.00 +0.169 C BRANCH 68 70 ATOM 69 C LIG 1 -6.528 -0.089 0.819 0.00 0.00 +0.234 C ATOM 70 N LIG 1 -5.524 0.017 1.770 0.00 0.00 -0.302 N ATOM 71 H LIG 1 -5.736 0.646 2.538 0.00 0.00 +0.150 HD ATOM 72 O LIG 1 -6.307 -0.511 -0.313 0.00 0.00 -0.274 OA BRANCH 69 73 ATOM 73 C LIG 1 -7.911 0.430 1.292 0.00 0.00 +0.159 C BRANCH 73 75 ATOM 74 C LIG 1 -8.760 1.329 -0.827 0.00 0.00 +0.234 C ATOM 75 N LIG 1 -8.870 0.407 0.194 0.00 0.00 -0.302 N ATOM 76 H LIG 1 -9.234 -0.502 -0.093 0.00 0.00 +0.150 HD ATOM 77 O LIG 1 -7.955 2.263 -0.778 0.00 0.00 -0.274 OA BRANCH 74 78 ATOM 78 C LIG 1 -9.598 1.011 -2.105 0.00 0.00 +0.159 C BRANCH 78 80 ATOM 79 C LIG 1 -11.366 -0.547 -1.345 0.00 0.00 +0.234 C ATOM 80 N LIG 1 -11.012 0.687 -1.855 0.00 0.00 -0.302 N ATOM 81 H LIG 1 -11.673 1.030 -2.541 0.00 0.00 +0.150 HD ATOM 82 O LIG 1 -10.528 -1.353 -0.943 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 C LIG 1 -12.887 -0.842 -1.287 0.00 0.00 +0.159 C BRANCH 83 86 ATOM 84 C LIG 1 -13.108 -4.610 -1.100 0.00 0.00 +0.109 C ATOM 85 C LIG 1 -13.302 -3.240 -1.695 0.00 0.00 +0.211 C ATOM 86 N LIG 1 -13.018 -2.220 -0.816 0.00 0.00 -0.304 N ATOM 87 H LIG 1 -12.419 -2.469 -0.036 0.00 0.00 +0.149 HD ATOM 88 O LIG 1 -13.697 -3.066 -2.843 0.00 0.00 -0.276 OA ENDBRANCH 83 86 BRANCH 83 89 ATOM 89 C LIG 1 -13.631 0.106 -0.340 0.00 0.00 +0.033 C BRANCH 89 90 ATOM 90 C LIG 1 -14.383 1.195 -1.119 0.00 0.00 +0.023 C BRANCH 90 91 ATOM 91 C LIG 1 -15.205 2.119 -0.215 0.00 0.00 +0.115 C BRANCH 91 92 ATOM 92 N LIG 1 -16.461 1.474 0.152 0.00 0.00 -0.356 N ATOM 93 H LIG 1 -16.343 0.512 0.443 0.00 0.00 +0.162 HD BRANCH 92 94 ATOM 94 C LIG 1 -17.471 2.104 0.796 0.00 0.00 +0.188 C ATOM 95 N LIG 1 -18.350 1.502 1.514 0.00 0.00 -0.269 NA ATOM 96 H LIG 1 -18.164 0.500 1.516 0.00 0.00 +0.190 HD BRANCH 94 97 ATOM 97 N LIG 1 -17.558 3.436 0.640 0.00 0.00 -0.370 N ATOM 98 H LIG 1 -17.484 3.723 -0.328 0.00 0.00 +0.159 HD ATOM 99 H LIG 1 -18.431 3.769 1.047 0.00 0.00 +0.159 HD ENDBRANCH 94 97 ENDBRANCH 92 94 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 83 89 ENDBRANCH 79 83 ENDBRANCH 78 80 BRANCH 78 100 ATOM 100 C LIG 1 -9.441 2.128 -3.164 0.00 0.00 +0.033 C BRANCH 100 101 ATOM 101 C LIG 1 -9.948 3.523 -2.767 0.00 0.00 +0.023 C BRANCH 101 102 ATOM 102 C LIG 1 -11.363 3.813 -3.263 0.00 0.00 +0.115 C BRANCH 102 103 ATOM 103 N LIG 1 -11.903 4.991 -2.612 0.00 0.00 -0.356 N ATOM 104 H LIG 1 -12.322 5.644 -3.269 0.00 0.00 +0.162 HD BRANCH 103 105 ATOM 105 C LIG 1 -12.591 4.948 -1.452 0.00 0.00 +0.188 C ATOM 106 N LIG 1 -12.567 4.044 -0.540 0.00 0.00 -0.269 NA ATOM 107 H LIG 1 -11.876 3.339 -0.791 0.00 0.00 +0.190 HD BRANCH 105 108 ATOM 108 N LIG 1 -13.391 6.017 -1.300 0.00 0.00 -0.370 N ATOM 109 H LIG 1 -13.887 5.933 -0.413 0.00 0.00 +0.159 HD ATOM 110 H LIG 1 -12.864 6.883 -1.292 0.00 0.00 +0.159 HD ENDBRANCH 105 108 ENDBRANCH 103 105 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 78 100 ENDBRANCH 74 78 ENDBRANCH 73 75 BRANCH 73 111 ATOM 111 C LIG 1 -8.450 -0.248 2.563 0.00 0.00 +0.034 C BRANCH 111 112 ATOM 112 C LIG 1 -8.288 -1.778 2.708 0.00 0.00 -0.015 C ATOM 113 C LIG 1 -9.025 -2.572 1.635 0.00 0.00 +0.007 C ATOM 114 C LIG 1 -8.783 -2.213 4.096 0.00 0.00 +0.007 C ENDBRANCH 111 112 ENDBRANCH 73 111 ENDBRANCH 69 73 ENDBRANCH 68 70 BRANCH 68 115 ATOM 115 C LIG 1 -3.188 0.335 2.472 0.00 0.00 +0.152 C BRANCH 115 116 ATOM 116 C LIG 1 -3.056 1.804 2.725 0.00 0.00 +0.307 C ATOM 117 O LIG 1 -2.039 2.466 2.595 0.00 0.00 -0.251 OA BRANCH 116 118 ATOM 118 O LIG 1 -4.204 2.356 3.163 0.00 0.00 -0.481 OA ATOM 119 H LIG 1 -3.961 3.280 3.410 0.00 0.00 +0.295 HD ENDBRANCH 116 118 ENDBRANCH 115 116 ENDBRANCH 68 115 ENDBRANCH 64 68 ENDBRANCH 1 65 BRANCH 1 120 ATOM 120 C LIG 1 -2.067 -1.739 -2.724 0.00 0.00 +0.043 C BRANCH 120 121 ATOM 121 C LIG 1 -1.130 -2.669 -3.496 0.00 0.00 +0.123 C BRANCH 121 122 ATOM 122 C LIG 1 -1.644 -4.079 -3.598 0.00 0.00 +0.305 C ATOM 123 O LIG 1 -2.712 -4.505 -3.196 0.00 0.00 -0.251 OA BRANCH 122 124 ATOM 124 O LIG 1 -0.775 -4.879 -4.239 0.00 0.00 -0.481 OA ATOM 125 H LIG 1 -1.186 -5.769 -4.224 0.00 0.00 +0.295 HD ENDBRANCH 122 124 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 1 120 TORSDOF 57