REMARK Name = BDB063289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.996 -0.579 7.562 0.00 0.00 +0.160 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.855 -0.335 6.163 0.00 0.00 -0.374 OA BRANCH 2 6 ATOM 3 C LIG 1 -0.114 2.582 3.500 0.00 0.00 -0.008 C ATOM 4 C LIG 1 1.393 2.263 3.551 0.00 0.00 +0.037 C ATOM 5 C LIG 1 1.699 0.954 4.294 0.00 0.00 +0.147 C ATOM 6 C LIG 1 1.232 0.999 5.775 0.00 0.00 +0.147 C ATOM 7 C LIG 1 0.015 1.924 5.958 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -0.855 1.952 4.704 0.00 0.00 +0.006 C BRANCH 5 9 ATOM 9 O LIG 1 3.072 0.551 4.158 0.00 0.00 -0.377 OA ATOM 10 C LIG 1 4.059 1.500 4.531 0.00 0.00 +0.194 C ENDBRANCH 5 9 BRANCH 3 11 ATOM 11 C LIG 1 -0.422 4.093 3.452 0.00 0.00 +0.010 C BRANCH 11 12 ATOM 12 C LIG 1 -0.043 4.941 2.219 0.00 0.00 +0.027 C ATOM 13 C LIG 1 1.466 5.115 2.020 0.00 0.00 +0.011 C BRANCH 12 39 ATOM 14 C LIG 1 -3.873 2.132 -6.052 0.00 0.00 +0.146 C ATOM 15 C LIG 1 -4.118 0.753 -5.448 0.00 0.00 -0.044 C ATOM 16 C LIG 1 -4.670 0.695 -4.047 0.00 0.00 +0.042 C ATOM 17 C LIG 1 -3.819 -0.402 -6.083 0.00 0.00 +0.001 C ATOM 18 C LIG 1 -3.365 -0.524 -7.455 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.786 -1.600 -8.005 0.00 0.00 -0.000 C ATOM 20 C LIG 1 -2.398 -2.812 -7.328 0.00 0.00 -0.004 C ATOM 21 C LIG 1 -1.303 -3.004 -6.571 0.00 0.00 -0.024 C ATOM 22 C LIG 1 -0.134 -2.090 -6.241 0.00 0.00 +0.009 C ATOM 23 C LIG 1 0.227 -1.077 -7.329 0.00 0.00 +0.012 C ATOM 24 C LIG 1 -0.345 -1.452 -4.849 0.00 0.00 +0.018 C ATOM 25 C LIG 1 0.868 -0.672 -4.305 0.00 0.00 +0.055 C ATOM 26 C LIG 1 0.727 0.836 -4.516 0.00 0.00 +0.015 C ATOM 27 C LIG 1 1.165 -1.075 -2.853 0.00 0.00 +0.167 C ATOM 28 O LIG 1 1.804 -2.116 -2.636 0.00 0.00 -0.294 OA ATOM 29 C LIG 1 0.643 -0.221 -1.685 0.00 0.00 +0.216 C ATOM 30 C LIG 1 -0.597 -0.924 -1.077 0.00 0.00 +0.176 C ATOM 31 C LIG 1 -1.148 -0.215 0.159 0.00 0.00 -0.045 C ATOM 32 C LIG 1 -1.002 -1.015 1.431 0.00 0.00 +0.041 C ATOM 33 C LIG 1 -1.733 1.005 0.194 0.00 0.00 -0.015 C ATOM 34 C LIG 1 -2.004 1.940 -0.960 0.00 0.00 +0.075 C ATOM 35 C LIG 1 -3.424 2.491 -0.870 0.00 0.00 +0.020 C ATOM 36 C LIG 1 -0.977 3.072 -1.139 0.00 0.00 +0.143 C ATOM 37 O LIG 1 -0.843 3.600 -2.253 0.00 0.00 -0.297 OA ATOM 38 C LIG 1 -0.126 3.561 0.020 0.00 0.00 +0.119 C ATOM 39 C LIG 1 -0.815 4.600 0.906 0.00 0.00 +0.186 C ATOM 40 O LIG 1 -0.856 5.880 0.211 0.00 0.00 -0.459 OA ATOM 41 C LIG 1 -1.999 6.229 -0.445 0.00 0.00 +0.328 C ATOM 42 O LIG 1 -2.905 5.454 -0.724 0.00 0.00 -0.249 OA ATOM 43 C LIG 1 -1.993 7.739 -0.747 0.00 0.00 +0.185 C ATOM 44 N LIG 1 -3.219 8.134 -1.488 0.00 0.00 -0.282 N ATOM 45 C LIG 1 -4.323 8.619 -0.669 0.00 0.00 +0.109 C ATOM 46 C LIG 1 -3.922 9.900 0.062 0.00 0.00 +0.019 C ATOM 47 C LIG 1 -2.446 9.917 0.475 0.00 0.00 +0.004 C ATOM 48 C LIG 1 -3.427 7.993 -2.865 0.00 0.00 +0.288 C ATOM 49 O LIG 1 -4.517 8.188 -3.402 0.00 0.00 -0.267 OA ATOM 50 C LIG 1 -2.268 7.643 -3.795 0.00 0.00 +0.276 C ATOM 51 O LIG 1 -1.136 8.036 -3.522 0.00 0.00 -0.281 OA ATOM 52 C LIG 1 -2.666 6.872 -5.092 0.00 0.00 +0.240 C ATOM 53 O LIG 1 -2.926 5.531 -4.664 0.00 0.00 -0.339 OA ATOM 54 C LIG 1 -3.206 4.605 -5.725 0.00 0.00 +0.125 C ATOM 55 C LIG 1 -2.019 4.528 -6.685 0.00 0.00 +0.032 C ATOM 56 C LIG 1 -1.684 5.907 -7.231 0.00 0.00 +0.011 C ATOM 57 C LIG 1 -1.475 6.906 -6.087 0.00 0.00 +0.054 C ATOM 58 C LIG 1 -1.235 8.298 -6.687 0.00 0.00 +0.013 C ATOM 59 C LIG 1 -1.884 8.506 0.592 0.00 0.00 +0.034 C ATOM 60 C LIG 1 -3.509 3.252 -5.059 0.00 0.00 +0.067 C BRANCH 52 61 ATOM 61 O LIG 1 -3.808 7.382 -5.763 0.00 0.00 -0.358 OA ATOM 62 H LIG 1 -4.465 7.592 -5.069 0.00 0.00 +0.213 HD ENDBRANCH 52 61 BRANCH 14 64 ATOM 63 C LIG 1 -6.202 2.705 -6.393 0.00 0.00 +0.194 C ATOM 64 O LIG 1 -4.918 2.506 -6.959 0.00 0.00 -0.375 OA ENDBRANCH 14 64 BRANCH 29 65 ATOM 65 O LIG 1 1.640 -0.095 -0.656 0.00 0.00 -0.369 OA ATOM 66 C LIG 1 2.731 0.735 -1.033 0.00 0.00 +0.195 C ENDBRANCH 29 65 BRANCH 30 67 ATOM 67 O LIG 1 -1.673 -1.018 -2.009 0.00 0.00 -0.384 OA ATOM 68 H LIG 1 -1.657 -1.922 -2.377 0.00 0.00 +0.210 HD ENDBRANCH 30 67 ENDBRANCH 12 39 ENDBRANCH 11 12 ENDBRANCH 3 11 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 69 ATOM 69 C LIG 1 0.157 -1.791 7.970 0.00 0.00 +0.028 C BRANCH 69 70 ATOM 70 C LIG 1 -1.357 -1.552 7.838 0.00 0.00 +0.008 C BRANCH 70 71 ATOM 71 C LIG 1 -1.877 -1.763 6.416 0.00 0.00 +0.059 C BRANCH 71 72 ATOM 72 C LIG 1 -3.323 -1.455 6.280 0.00 0.00 +0.083 A ATOM 73 N LIG 1 -4.280 -2.417 6.463 0.00 0.00 -0.135 NA ATOM 74 N LIG 1 -5.468 -1.875 6.210 0.00 0.00 -0.065 NA ATOM 75 N LIG 1 -5.253 -0.607 5.824 0.00 0.00 -0.249 N ATOM 76 C LIG 1 -3.936 -0.284 5.875 0.00 0.00 +0.133 A BRANCH 75 77 ATOM 77 C LIG 1 -6.349 0.230 5.398 0.00 0.00 +0.173 C BRANCH 77 78 ATOM 78 C LIG 1 -6.585 0.125 3.899 0.00 0.00 +0.183 C BRANCH 78 79 ATOM 79 O LIG 1 -7.558 1.102 3.523 0.00 0.00 -0.376 OA BRANCH 79 80 ATOM 80 C LIG 1 -8.017 0.957 2.172 0.00 0.00 +0.188 C BRANCH 80 81 ATOM 81 C LIG 1 -6.976 1.399 1.136 0.00 0.00 +0.188 C BRANCH 81 82 ATOM 82 O LIG 1 -5.924 0.448 0.933 0.00 0.00 -0.375 OA BRANCH 82 83 ATOM 83 C LIG 1 -6.330 -0.697 0.183 0.00 0.00 +0.188 C BRANCH 83 84 ATOM 84 C LIG 1 -5.091 -1.427 -0.328 0.00 0.00 +0.188 C BRANCH 84 85 ATOM 85 O LIG 1 -5.498 -2.549 -1.113 0.00 0.00 -0.375 OA BRANCH 85 86 ATOM 86 C LIG 1 -4.495 -2.972 -2.036 0.00 0.00 +0.188 C BRANCH 86 87 ATOM 87 C LIG 1 -3.343 -3.729 -1.378 0.00 0.00 +0.188 C BRANCH 87 88 ATOM 88 O LIG 1 -2.291 -3.881 -2.340 0.00 0.00 -0.375 OA BRANCH 88 89 ATOM 89 C LIG 1 -1.378 -4.919 -1.974 0.00 0.00 +0.188 C BRANCH 89 90 ATOM 90 C LIG 1 -0.362 -5.105 -3.094 0.00 0.00 +0.188 C BRANCH 90 91 ATOM 91 O LIG 1 0.504 -6.191 -2.783 0.00 0.00 -0.375 OA BRANCH 91 92 ATOM 92 C LIG 1 1.458 -6.455 -3.820 0.00 0.00 +0.188 C BRANCH 92 93 ATOM 93 C LIG 1 2.631 -5.475 -3.798 0.00 0.00 +0.188 C BRANCH 93 94 ATOM 94 O LIG 1 3.529 -5.756 -4.874 0.00 0.00 -0.375 OA BRANCH 94 95 ATOM 95 C LIG 1 4.881 -5.409 -4.555 0.00 0.00 +0.188 C BRANCH 95 96 ATOM 96 C LIG 1 5.084 -3.905 -4.359 0.00 0.00 +0.188 C BRANCH 96 97 ATOM 97 O LIG 1 6.441 -3.572 -4.054 0.00 0.00 -0.375 OA BRANCH 97 98 ATOM 98 C LIG 1 6.692 -3.341 -2.662 0.00 0.00 +0.188 C BRANCH 98 99 ATOM 99 C LIG 1 7.408 -4.517 -2.001 0.00 0.00 +0.188 C BRANCH 99 100 ATOM 100 O LIG 1 6.477 -5.563 -1.716 0.00 0.00 -0.377 OA BRANCH 100 101 ATOM 101 C LIG 1 7.018 -6.538 -0.830 0.00 0.00 +0.169 C BRANCH 101 102 ATOM 102 C LIG 1 6.130 -7.776 -0.754 0.00 0.00 +0.124 C BRANCH 102 103 ATOM 103 C LIG 1 4.641 -7.485 -0.767 0.00 0.00 +0.218 C ATOM 104 N LIG 1 4.068 -6.854 0.323 0.00 0.00 -0.301 N ATOM 105 C LIG 1 2.725 -6.305 0.201 0.00 0.00 +0.108 C ATOM 106 C LIG 1 2.783 -4.776 0.306 0.00 0.00 +0.024 C ATOM 107 C LIG 1 3.968 -4.281 1.166 0.00 0.00 +0.013 C ATOM 108 C LIG 1 4.306 -5.322 2.251 0.00 0.00 +0.024 C ATOM 109 C LIG 1 4.687 -6.668 1.629 0.00 0.00 +0.108 C ATOM 110 O LIG 1 3.975 -7.823 -1.751 0.00 0.00 -0.276 OA BRANCH 107 111 ATOM 111 C LIG 1 3.668 -2.886 1.739 0.00 0.00 +0.149 C BRANCH 111 112 ATOM 112 N LIG 1 4.843 -2.254 2.312 0.00 0.00 -0.245 N ATOM 113 C LIG 1 5.737 -1.452 1.664 0.00 0.00 +0.164 A ATOM 114 C LIG 1 6.695 -1.110 2.606 0.00 0.00 +0.086 A ATOM 115 C LIG 1 7.705 -0.240 2.176 0.00 0.00 +0.131 A ATOM 116 N LIG 1 7.707 0.169 0.889 0.00 0.00 -0.220 NA ATOM 117 C LIG 1 6.730 -0.267 0.072 0.00 0.00 +0.225 A ATOM 118 C LIG 1 6.304 -1.806 3.792 0.00 0.00 +0.105 A ATOM 119 N LIG 1 5.702 -1.072 0.374 0.00 0.00 -0.216 NA ATOM 120 N LIG 1 5.164 -2.491 3.599 0.00 0.00 -0.169 NA BRANCH 118 121 ATOM 121 C LIG 1 6.955 -1.857 5.101 0.00 0.00 +0.005 A ATOM 122 C LIG 1 6.164 -1.738 6.262 0.00 0.00 +0.041 A ATOM 123 C LIG 1 6.793 -1.811 7.510 0.00 0.00 +0.112 A ATOM 124 C LIG 1 8.164 -1.998 7.562 0.00 0.00 +0.157 A ATOM 125 O LIG 1 8.532 -2.035 8.875 0.00 0.00 -0.425 OA ATOM 126 C LIG 1 7.357 -1.861 9.542 0.00 0.00 +0.286 A ATOM 127 C LIG 1 8.987 -2.134 6.452 0.00 0.00 +0.049 A ATOM 128 N LIG 1 6.292 -1.723 8.785 0.00 0.00 -0.196 NA ATOM 129 C LIG 1 8.344 -2.065 5.207 0.00 0.00 +0.014 A BRANCH 126 130 ATOM 130 N LIG 1 7.429 -1.868 10.874 0.00 0.00 -0.313 N ATOM 131 H LIG 1 6.566 -2.097 11.352 0.00 0.00 +0.147 HD ATOM 132 H LIG 1 8.249 -2.307 11.274 0.00 0.00 +0.147 HD ENDBRANCH 126 130 ENDBRANCH 118 121 BRANCH 115 133 ATOM 133 N LIG 1 8.720 0.260 2.979 0.00 0.00 -0.342 N ATOM 134 H LIG 1 8.496 0.370 3.958 0.00 0.00 +0.144 HD ATOM 135 H LIG 1 9.184 1.043 2.530 0.00 0.00 +0.144 HD ENDBRANCH 115 133 ENDBRANCH 111 112 ENDBRANCH 107 111 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 75 77 ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 1 69 TORSDOF 46