REMARK Name = BDB063012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -4.921 5.875 -0.776 0.00 0.00 +0.169 C ATOM 2 C UNK A 1 -4.444 5.423 -2.168 0.00 0.00 +0.235 C ATOM 3 O UNK A 1 -3.991 6.227 -2.988 0.00 0.00 -0.274 OA ATOM 4 N UNK A 2 -4.487 4.101 -2.501 0.00 0.00 -0.301 N ATOM 5 H UNK A 2 -4.261 3.970 -3.485 0.00 0.00 +0.150 HD ATOM 6 C UNK A 2 -5.457 3.116 -1.990 0.00 0.00 +0.184 C ATOM 7 C UNK A 2 -4.978 2.498 -0.658 0.00 0.00 +0.236 C ATOM 8 O UNK A 2 -3.792 2.201 -0.470 0.00 0.00 -0.274 OA ATOM 9 N UNK A 2 -5.871 2.203 0.335 0.00 0.00 -0.302 N ATOM 10 H UNK A 2 -5.440 1.670 1.093 0.00 0.00 +0.150 HD ATOM 11 C UNK A 2 -7.257 2.656 0.515 0.00 0.00 +0.163 C ATOM 12 C UNK A 2 -8.236 1.738 -0.242 0.00 0.00 +0.237 C ATOM 13 O UNK A 2 -8.716 2.108 -1.320 0.00 0.00 -0.274 OA ATOM 14 N UNK A 2 -8.528 0.502 0.256 0.00 0.00 -0.288 N ATOM 15 C UNK A 2 -7.969 -0.375 1.270 0.00 0.00 +0.163 C ATOM 16 C UNK A 2 -9.161 -1.302 0.981 0.00 0.00 +0.051 C ATOM 17 C UNK A 2 -6.516 -0.906 1.027 0.00 0.00 +0.234 C ATOM 18 O UNK A 2 -5.567 -0.627 1.761 0.00 0.00 -0.274 OA ATOM 19 N UNK A 2 -6.378 -1.716 -0.073 0.00 0.00 -0.302 N ATOM 20 H UNK A 2 -7.016 -1.575 -0.848 0.00 0.00 +0.150 HD ATOM 21 C UNK A 2 -5.131 -2.418 -0.427 0.00 0.00 +0.163 C ATOM 22 C UNK A 2 -4.604 -1.784 -1.728 0.00 0.00 +0.234 C ATOM 23 O UNK A 2 -5.406 -1.297 -2.546 0.00 0.00 -0.274 OA ATOM 24 N UNK A 2 -3.275 -1.819 -2.028 0.00 0.00 -0.302 N ATOM 25 H UNK A 2 -3.036 -1.377 -2.913 0.00 0.00 +0.150 HD ATOM 26 C UNK A 2 -2.145 -2.375 -1.276 0.00 0.00 +0.159 C ATOM 27 C UNK A 2 -0.857 -1.637 -1.698 0.00 0.00 +0.234 C ATOM 28 O UNK A 2 -0.731 -1.129 -2.810 0.00 0.00 -0.274 OA ATOM 29 N UNK A 2 0.248 -1.659 -0.887 0.00 0.00 -0.302 N ATOM 30 H UNK A 2 0.994 -1.143 -1.344 0.00 0.00 +0.150 HD ATOM 31 C UNK A 2 0.235 -1.538 0.581 0.00 0.00 +0.169 C ATOM 32 C UNK A 2 1.410 -0.684 1.065 0.00 0.00 +0.101 C ATOM 33 S UNK A 2 1.494 0.983 0.309 0.00 0.00 -0.154 S ATOM 34 C UNK A 2 0.001 1.724 1.045 0.00 0.00 +0.104 C ATOM 35 C UNK A 2 0.135 3.226 1.067 0.00 0.00 -0.037 A ATOM 36 C UNK A 2 0.965 3.839 2.017 0.00 0.00 +0.009 A ATOM 37 C UNK A 2 1.121 5.230 2.047 0.00 0.00 -0.037 A ATOM 38 C UNK A 2 2.019 5.857 3.079 0.00 0.00 +0.106 C ATOM 39 S UNK A 2 3.429 6.784 2.414 0.00 0.00 -0.125 S ATOM 40 C UNK A 2 4.247 5.498 1.389 0.00 0.00 +0.218 C ATOM 41 N UNK A 2 5.665 5.627 1.682 0.00 0.00 -0.294 N ATOM 42 H UNK A 2 5.859 6.249 2.457 0.00 0.00 +0.150 HD ATOM 43 C UNK A 2 6.641 4.705 1.469 0.00 0.00 +0.235 C ATOM 44 C UNK A 2 6.545 3.729 0.285 0.00 0.00 +0.159 C ATOM 45 N UNK A 2 7.434 2.583 0.519 0.00 0.00 -0.302 N ATOM 46 H UNK A 2 8.331 2.895 0.905 0.00 0.00 +0.150 HD ATOM 47 C UNK A 2 6.969 1.421 1.102 0.00 0.00 +0.234 C ATOM 48 C UNK A 2 7.807 0.166 0.758 0.00 0.00 +0.169 C ATOM 49 N UNK A 2 7.220 -0.265 -0.528 0.00 0.00 -0.302 N ATOM 50 H UNK A 2 6.837 0.465 -1.124 0.00 0.00 +0.150 HD ATOM 51 C UNK A 2 7.166 -1.493 -1.116 0.00 0.00 +0.234 C ATOM 52 C UNK A 2 7.664 -2.718 -0.336 0.00 0.00 +0.159 C ATOM 53 N UNK A 2 6.561 -3.142 0.535 0.00 0.00 -0.303 N ATOM 54 H UNK A 2 6.080 -2.359 0.986 0.00 0.00 +0.149 HD ATOM 55 C UNK A 2 6.833 -4.145 1.460 0.00 0.00 +0.231 C ATOM 56 C UNK A 2 5.604 -5.046 1.718 0.00 0.00 +0.146 C ATOM 57 N UNK A 2 4.681 -4.381 2.672 0.00 0.00 -0.304 NA ATOM 58 H UNK A 2 4.824 -3.377 2.664 0.00 0.00 +0.123 HD ATOM 59 C UNK A 2 3.266 -4.694 2.398 0.00 0.00 +0.103 C ATOM 60 C UNK A 2 2.532 -3.699 1.438 0.00 0.00 +0.084 C ATOM 61 N UNK A 2 1.081 -3.755 1.617 0.00 0.00 -0.310 N ATOM 62 H UNK A 2 0.711 -4.622 1.998 0.00 0.00 +0.149 HD ATOM 63 C UNK A 2 2.896 -3.923 -0.028 0.00 0.00 +0.029 C ATOM 64 O UNK A 2 7.945 -4.283 1.950 0.00 0.00 -0.274 OA ATOM 65 O UNK A 2 6.625 -1.576 -2.225 0.00 0.00 -0.274 OA ATOM 66 O UNK A 2 5.863 1.340 1.637 0.00 0.00 -0.274 OA ATOM 67 O UNK A 2 7.629 4.718 2.221 0.00 0.00 -0.274 OA ATOM 68 C UNK A 2 0.409 6.008 1.123 0.00 0.00 +0.009 A ATOM 69 C UNK A 2 -0.429 5.414 0.165 0.00 0.00 -0.037 A ATOM 70 C UNK A 2 -1.210 6.269 -0.808 0.00 0.00 +0.104 C ATOM 71 S UNK A 1 -2.531 7.224 0.010 0.00 0.00 -0.154 S ATOM 72 C UNK A 2 -0.545 4.018 0.136 0.00 0.00 +0.009 A ATOM 73 C UNK A 2 0.072 -2.904 1.307 0.00 0.00 +0.234 C ATOM 74 O UNK A 2 -1.070 -3.311 1.569 0.00 0.00 -0.274 OA ATOM 75 C UNK A 2 -9.484 -0.460 -0.256 0.00 0.00 +0.111 C ATOM 76 C UNK A 1 -3.781 5.899 0.256 0.00 0.00 +0.101 C ENDROOT BRANCH 40 77 ATOM 77 C UNK A 2 3.938 5.800 -0.100 0.00 0.00 +0.241 C ATOM 78 O UNK A 2 4.415 6.746 -0.728 0.00 0.00 -0.273 OA ATOM 79 N UNK A 2 3.145 4.893 -0.746 0.00 0.00 -0.327 N ATOM 80 H UNK A 2 2.510 4.285 -0.247 0.00 0.00 +0.145 HD ATOM 81 H UNK A 2 2.860 5.163 -1.680 0.00 0.00 +0.145 HD ENDBRANCH 40 77 BRANCH 1 84 ATOM 82 C UNK A 0 -7.214 8.872 -0.445 0.00 0.00 +0.109 C ATOM 83 C UNK A 0 -6.665 7.506 -0.148 0.00 0.00 +0.211 C ATOM 84 N UNK A 1 -5.584 7.163 -0.920 0.00 0.00 -0.303 N ATOM 85 H UNK A 1 -5.165 7.825 -1.569 0.00 0.00 +0.149 HD ATOM 86 O UNK A 0 -7.135 6.773 0.715 0.00 0.00 -0.276 OA ENDBRANCH 1 84 BRANCH 6 87 ATOM 87 C UNK A 2 -5.577 1.941 -2.974 0.00 0.00 +0.187 C BRANCH 87 88 ATOM 88 O UNK A 2 -5.748 2.407 -4.312 0.00 0.00 -0.393 OA ATOM 89 H UNK A 2 -6.009 1.616 -4.818 0.00 0.00 +0.209 HD ENDBRANCH 87 88 ENDBRANCH 6 87 BRANCH 21 90 ATOM 90 C UNK A 2 -5.457 -3.900 -0.690 0.00 0.00 +0.067 C BRANCH 90 91 ATOM 91 C UNK A 2 -5.634 -4.728 0.569 0.00 0.00 -0.045 A ATOM 92 C UNK A 2 -4.592 -4.852 1.501 0.00 0.00 +0.007 A ATOM 93 C UNK A 2 -4.737 -5.678 2.617 0.00 0.00 +0.045 A ATOM 94 C UNK A 2 -5.912 -6.391 2.799 0.00 0.00 +0.117 A ATOM 95 C UNK A 2 -6.965 -6.271 1.894 0.00 0.00 +0.045 A ATOM 96 C UNK A 2 -6.825 -5.441 0.781 0.00 0.00 +0.007 A BRANCH 94 97 ATOM 97 O UNK A 2 -5.995 -7.212 3.877 0.00 0.00 -0.507 OA ATOM 98 H UNK A 2 -6.771 -7.789 3.757 0.00 0.00 +0.292 HD ENDBRANCH 94 97 ENDBRANCH 90 91 ENDBRANCH 21 90 BRANCH 44 99 ATOM 99 C UNK A 2 6.917 4.351 -1.075 0.00 0.00 +0.034 C BRANCH 99 100 ATOM 100 C UNK A 2 8.328 4.978 -1.172 0.00 0.00 -0.015 C ATOM 101 C UNK A 2 8.919 4.739 -2.568 0.00 0.00 +0.007 C ATOM 102 C UNK A 2 8.297 6.487 -0.900 0.00 0.00 +0.007 C ENDBRANCH 99 100 ENDBRANCH 44 99 BRANCH 48 103 ATOM 103 C UNK A 2 9.309 0.394 0.603 0.00 0.00 +0.152 C BRANCH 103 104 ATOM 104 C UNK A 2 9.996 0.831 1.865 0.00 0.00 +0.307 C ATOM 105 O UNK A 2 11.119 1.312 1.898 0.00 0.00 -0.251 OA BRANCH 104 106 ATOM 106 O UNK A 2 9.314 0.591 2.995 0.00 0.00 -0.481 OA ATOM 107 H UNK A 2 9.915 0.886 3.717 0.00 0.00 +0.295 HD ENDBRANCH 104 106 ENDBRANCH 103 104 ENDBRANCH 48 103 BRANCH 52 108 ATOM 108 C UNK A 2 8.031 -3.873 -1.289 0.00 0.00 +0.041 C BRANCH 108 109 ATOM 109 C UNK A 2 9.178 -3.557 -2.239 0.00 0.00 +0.098 C BRANCH 109 110 ATOM 110 C UNK A 2 9.514 -4.772 -3.081 0.00 0.00 +0.211 C ATOM 111 O UNK A 2 9.520 -5.925 -2.660 0.00 0.00 -0.276 OA ATOM 112 N UNK A 2 9.880 -4.494 -4.365 0.00 0.00 -0.329 N ATOM 113 H UNK A 2 9.638 -3.616 -4.804 0.00 0.00 +0.145 HD ATOM 114 H UNK A 2 10.030 -5.291 -4.974 0.00 0.00 +0.145 HD ENDBRANCH 109 110 ENDBRANCH 108 109 ENDBRANCH 52 108 BRANCH 11 115 ATOM 115 C UNK A 2 -7.566 2.872 2.010 0.00 0.00 +0.067 C BRANCH 115 116 ATOM 116 C UNK A 2 -8.997 3.202 2.366 0.00 0.00 -0.045 A ATOM 117 C UNK A 2 -9.604 4.369 1.885 0.00 0.00 +0.004 A ATOM 118 C UNK A 2 -10.915 4.684 2.253 0.00 0.00 +0.000 A ATOM 119 C UNK A 2 -11.631 3.846 3.105 0.00 0.00 +0.000 A ATOM 120 C UNK A 2 -11.036 2.684 3.591 0.00 0.00 +0.000 A ATOM 121 C UNK A 2 -9.726 2.370 3.227 0.00 0.00 +0.004 A ENDBRANCH 115 116 ENDBRANCH 11 115 BRANCH 56 122 ATOM 122 C UNK A 2 6.073 -6.439 2.179 0.00 0.00 +0.085 C BRANCH 122 123 ATOM 123 C UNK A 2 6.766 -7.140 1.052 0.00 0.00 +0.061 A ATOM 124 N UNK A 2 6.043 -7.616 -0.022 0.00 0.00 -0.241 NA ATOM 125 C UNK A 2 6.937 -7.980 -0.912 0.00 0.00 +0.196 A ATOM 126 N UNK A 2 8.213 -7.773 -0.462 0.00 0.00 -0.351 N ATOM 127 H UNK A 2 9.050 -7.862 -1.020 0.00 0.00 +0.166 HD ATOM 128 C UNK A 2 8.117 -7.261 0.805 0.00 0.00 +0.107 A ENDBRANCH 122 123 ENDBRANCH 56 122 BRANCH 26 129 ATOM 129 C UNK A 2 -1.913 -3.876 -1.546 0.00 0.00 +0.033 C BRANCH 129 130 ATOM 130 C UNK A 2 -1.978 -4.244 -3.043 0.00 0.00 +0.023 C BRANCH 130 131 ATOM 131 C UNK A 2 -1.573 -5.686 -3.341 0.00 0.00 +0.115 C BRANCH 131 132 ATOM 132 N UNK A 2 -2.341 -6.642 -2.583 0.00 0.00 -0.356 N ATOM 133 H UNK A 2 -1.853 -7.098 -1.817 0.00 0.00 +0.162 HD BRANCH 132 134 ATOM 134 C UNK A 2 -3.624 -7.004 -2.761 0.00 0.00 +0.188 C ATOM 135 N UNK A 2 -4.457 -6.544 -3.619 0.00 0.00 -0.269 NA ATOM 136 H UNK A 2 -3.989 -5.827 -4.175 0.00 0.00 +0.190 HD BRANCH 134 137 ATOM 137 N UNK A 2 -4.003 -7.971 -1.906 0.00 0.00 -0.370 N ATOM 138 H UNK A 2 -4.938 -8.294 -2.133 0.00 0.00 +0.159 HD ATOM 139 H UNK A 2 -3.361 -8.752 -1.852 0.00 0.00 +0.159 HD ENDBRANCH 134 137 ENDBRANCH 132 134 ENDBRANCH 131 132 ENDBRANCH 130 131 ENDBRANCH 129 130 ENDBRANCH 26 129 TORSDOF 25