Mercurial > repos > marcel > caddsuite_linux_x86_64
view CADDSuite/data/OpenBabel/fragments.txt @ 8:9ab6da6cd36c
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| author | marcel |
|---|---|
| date | Fri, 02 Sep 2011 08:48:21 -0400 |
| parents | bac3c274238f |
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# # Open Babel file: fragments.txt # # Copyright (c) 2007-2008 by Geoffrey R Hutchison # Part of the Open Babel package, under the GNU General Public License (GPL) # # Fragments for OBBuilder coordinate generation # These consist of a generic SMARTS pattern # followed by the 3D coordinates of all heavy atoms # # Fragments are ordered by length of SMARTS pattern # (i.e., most complicated will match first) # # This file contains ~1000 of the most common ring fragments # from analysis over the NCI database and ZINC # # NCI: http://cactus.nci.nih.gov/ncidb2/download.html # ZINC: http://zinc.docking.org/ # A1AA[A@@]2(AA1)A[A@H]1[A@H](A[A@@H]3[A@@H]1AA[A@H]1[A@@H]3AA[A@H]3AAAA[A@H]13)A2 -6.211 -1.460 -0.030 -5.943 -0.593 1.206 -5.091 0.648 0.864 -3.994 0.300 -0.169 -4.538 -0.250 -1.367 -5.898 -0.674 -1.321 -3.111 1.535 -0.461 -1.792 1.261 0.318 -2.126 0.038 1.158 -0.839 -0.820 1.272 0.215 0.187 0.788 -0.505 0.862 -0.397 0.361 2.038 -0.842 1.787 1.544 -1.206 2.492 0.838 -0.023 1.643 -0.352 0.504 1.731 -1.601 -0.389 3.140 -1.884 -0.874 4.220 -1.079 -0.124 5.652 -1.521 -0.524 6.711 -0.431 -0.189 6.283 0.453 0.974 4.934 1.171 0.717 3.983 0.435 -0.283 -3.106 -0.636 0.409 A1A=A2AA3AA[A@@]45[A@@H]3A[A@@H]2[A@H]2[A@@H](A1)AAA(a1aaaaa51)[A@H]42 -3.888 0.914 0.115 -3.459 -0.469 0.519 -2.450 -1.056 -0.087 -1.962 -2.361 0.428 -0.673 -2.830 -0.062 0.191 -3.047 1.144 0.602 -1.615 1.554 0.598 -0.812 0.219 0.084 -1.793 -0.806 -0.800 -1.233 -1.901 -1.848 -0.330 -1.263 -1.065 0.868 -0.767 -1.865 2.101 -0.431 -2.873 1.838 0.542 -0.974 3.251 0.020 0.403 2.844 0.453 0.828 1.570 0.379 2.076 1.022 0.182 3.313 1.677 0.144 4.435 0.913 -0.126 4.355 -0.449 -0.358 3.133 -1.117 -0.307 2.013 -0.363 -0.016 -0.183 0.472 0.416 A1AA[A@@H]2[A@H](A1)AA[A@H]1[A@@H]2AA[A@@H]2[A@H]1AA[A@@H]1AAA[A@@H]21 -3.053 1.785 1.205 -3.252 1.888 -0.289 -3.572 0.529 -0.878 -2.734 -0.643 -0.356 -2.599 -0.629 1.153 -2.102 0.714 1.691 -1.649 -1.724 1.640 -0.276 -1.515 1.004 -0.364 -1.639 -0.513 -1.409 -0.720 -1.105 -0.879 0.699 -1.318 0.352 0.642 -2.224 1.470 -0.096 -1.492 1.030 -1.511 -1.133 2.052 -2.232 -0.252 2.597 -1.407 0.910 3.123 -0.085 0.382 3.542 0.917 1.473 3.414 2.288 0.758 2.384 2.093 -0.385 1.927 0.647 -0.270 A1AA[A@@H]2[A@H](A1)AA[A@H]1[A@@H]2AA[A@@H]2[A@H]1AA[A@H]1AAA[A@@H]21 3.192 1.390 -1.579 3.326 1.929 -0.176 3.606 0.809 0.807 2.782 -0.467 0.617 2.739 -0.906 -0.833 2.271 0.207 -1.774 1.821 -2.114 -1.014 0.409 -1.749 -0.560 0.383 -1.369 0.915 1.409 -0.313 1.261 0.898 1.103 1.000 -0.408 1.331 1.764 -1.489 0.408 1.193 -1.036 -1.032 1.362 -2.064 -1.979 0.744 -2.348 -1.673 -0.709 -2.655 -0.233 -0.998 -4.130 0.114 -0.711 -4.114 1.655 -0.837 -2.743 2.073 -0.254 -1.849 0.815 -0.219 A1AA[A@@H]2AA[A@@H]3[A@@H]4AA[A@@H]5AAAA[A@H]5[A@H]4AA[A@H]3[A@H]2A1 -4.909 1.704 0.237 -5.602 0.484 -0.347 -4.965 -0.840 0.089 -3.459 -0.788 -0.071 -2.722 -2.033 0.391 -1.349 -2.083 -0.288 -0.780 -0.715 -0.608 0.775 -0.747 -0.577 1.278 -2.064 -0.018 2.758 -2.058 0.366 3.462 -0.795 -0.085 4.973 -0.838 0.090 5.614 0.482 -0.346 4.916 1.704 0.231 3.424 1.697 -0.102 2.786 0.438 0.476 1.277 0.412 0.258 0.759 1.750 -0.252 -0.771 1.761 -0.165 -1.271 0.391 0.297 -2.784 0.440 0.505 -3.412 1.699 -0.083 A1AA[A@H]2[A@H](A1)AA[A@@H]1[A@@H]2AA[A@H]2[A@H]1AA[A@H]1AAA[A@H]21 5.502 0.333 0.526 4.863 1.616 0.014 3.371 1.639 0.334 2.674 0.469 -0.391 3.298 -0.826 0.113 4.802 -0.921 0.003 2.574 -2.029 -0.485 1.135 -2.027 0.055 0.416 -0.753 -0.389 1.198 0.486 0.015 0.496 1.755 -0.457 -0.920 1.813 0.128 -1.706 0.560 -0.258 -0.984 -0.695 0.249 -1.764 -1.968 -0.064 -3.223 -1.892 0.410 -3.870 -0.667 -0.197 -5.292 -0.350 0.299 -5.448 1.140 -0.118 -4.016 1.738 -0.098 -3.105 0.582 0.309 A1AA[A@H]2[A@H](A1)AA[A@@H]1[A@@H]2AA=A2[A@H]1AA[A@H]1AAAA[A@@H]21 5.645 -0.390 -0.794 5.115 -1.554 0.033 3.600 -1.656 -0.115 2.939 -0.380 0.436 3.480 0.820 -0.332 4.983 0.935 -0.414 2.809 2.093 0.179 1.325 2.024 -0.215 0.652 0.802 0.394 1.435 -0.480 0.166 0.807 -1.626 0.955 -0.683 -1.631 0.780 -1.380 -0.638 0.291 -0.760 0.634 -0.188 -1.604 1.865 0.021 -3.097 1.660 0.069 -3.552 0.423 0.806 -5.072 0.275 0.757 -5.544 -0.006 -0.665 -4.866 -1.247 -1.241 -3.347 -1.092 -1.175 -2.884 -0.829 0.253 A1AA[A@@H]2[A@@H](A1)AA[A@@H]1[A@H]2AA=A2[A@H]1AA[A@H]1AAAA[A@H]21 -5.398 -0.429 1.255 -5.113 -1.652 0.383 -3.630 -1.819 0.016 -2.806 -0.490 0.112 -3.761 0.649 -0.363 -4.959 0.921 0.594 -3.018 1.920 -0.851 -1.604 2.032 -0.312 -0.688 0.829 -0.721 -1.534 -0.493 -0.779 -0.657 -1.725 -0.700 0.777 -1.612 -0.423 1.401 -0.501 0.017 0.564 0.771 0.239 1.386 2.083 0.074 2.809 2.010 0.601 3.584 0.843 -0.046 5.035 0.868 0.469 5.838 -0.343 -0.048 5.182 -1.682 0.293 3.707 -1.696 -0.163 2.885 -0.484 0.352 a1aa2A[A@H]3a4[aH]a5aaaaa5a4A[A@H]4[A@@H]5[AH2+]AA[A@]34a2a(a1)A5 2.429 -2.657 1.644 1.722 -2.948 0.480 1.365 -1.867 -0.334 0.635 -1.800 -1.468 0.223 -0.426 -1.699 -1.117 -0.217 -1.044 -2.313 -0.750 -1.456 -3.314 -0.342 -0.623 -4.684 -0.600 -0.611 -5.425 -0.010 0.400 -4.846 0.800 1.363 -3.500 1.071 1.376 -2.728 0.488 0.366 -1.315 0.538 0.056 -0.217 1.272 0.782 0.884 1.622 -0.228 2.111 2.119 0.551 3.179 2.471 -0.409 3.632 1.267 -1.141 2.457 0.707 -1.950 1.311 0.379 -0.997 1.773 -0.600 0.053 2.387 -0.289 1.247 2.750 -1.367 2.035 2.604 1.144 1.608 A1A=A[A@H]2A(=A1)AA[A@@H]1[A@@H]2AA[A@H]2[A@H]1A[A@H]1AAA[A@@H]21 4.864 0.126 0.956 4.343 1.450 0.573 3.208 1.543 -0.101 2.391 0.370 -0.524 2.938 -0.948 -0.064 4.072 -1.065 0.612 2.136 -2.199 -0.374 0.698 -1.974 0.106 0.136 -0.701 -0.530 0.944 0.518 -0.042 0.367 1.822 -0.587 -1.125 1.965 -0.243 -1.836 0.759 -0.828 -1.301 -0.495 -0.086 -2.292 -1.581 -0.519 -3.661 -0.851 -0.467 -4.185 -0.982 0.870 -4.669 0.333 1.213 -3.689 1.238 0.660 -3.348 0.668 -0.618 A1A=A[A@H]2A[A@@H]3AAA[A@@H]4[A@@H]5AA[A@@H]([A@H]2A1)[A@]34AA5 3.233 -0.887 0.765 3.194 -0.711 -0.698 2.523 0.300 -1.274 1.766 1.338 -0.446 0.596 2.047 -1.182 -0.823 1.511 -0.849 -1.400 2.348 0.174 -2.462 1.888 0.882 -2.960 0.472 0.794 -2.221 -0.360 -0.258 -2.025 -1.881 -0.207 -1.208 -2.368 1.009 0.165 -1.653 1.185 0.059 -0.119 0.897 1.349 0.816 0.947 2.592 0.192 1.608 -0.753 0.057 -0.424 -0.393 -0.939 -1.552 -1.226 -2.050 -1.368 a1aaa2a(a1)[A+]1[A@@H]3AAA[A@@H](A3)a3a4aaaaa4a4a5AAAa5a2a1a34 -5.252 -0.515 -0.258 -5.185 0.860 -0.118 -3.974 1.527 -0.036 -2.820 0.746 -0.102 -2.886 -0.658 -0.244 -4.118 -1.306 -0.324 -1.613 -1.137 0.073 -1.234 -2.569 -0.417 -1.257 -3.262 0.940 -0.016 -2.854 1.741 1.225 -3.276 0.945 1.216 -2.581 -0.412 -0.015 -2.739 -1.081 1.599 -1.176 -0.273 2.879 -0.682 -0.228 4.108 -1.335 -0.301 5.245 -0.549 -0.228 5.183 0.827 -0.089 3.976 1.500 -0.014 2.817 0.724 -0.086 1.402 1.080 -0.043 0.694 2.298 0.086 1.150 3.688 0.240 0.098 4.519 0.325 -1.133 3.727 0.231 -0.697 2.290 0.079 -1.400 1.097 -0.053 -0.701 -0.115 -0.174 0.698 -0.120 -0.169 a1aaa2a(a1)[A+]1[A@@H]3AA[A@@H](A3)a3a4aaaaa4a4a5AAAa5a2a1a34 5.220 0.713 0.112 5.177 -0.671 0.148 3.981 -1.365 0.091 2.814 -0.605 -0.006 2.856 0.810 -0.053 4.075 1.484 0.012 1.549 1.263 0.156 1.162 2.675 -0.400 0.758 3.293 0.954 -0.784 3.283 0.958 -1.187 2.661 -0.394 -0.015 2.720 -1.209 -1.589 1.267 -0.181 -2.866 0.782 -0.042 -4.088 1.450 0.036 -5.228 0.671 0.150 -5.176 -0.711 0.181 -3.976 -1.398 0.107 -2.816 -0.631 -0.000 -1.403 -1.007 -0.072 -0.695 -2.204 -0.054 -1.129 -3.649 -0.012 0.103 -4.446 -0.009 1.154 -3.609 -0.039 0.697 -2.211 -0.059 1.407 -0.987 -0.075 0.697 0.210 -0.145 -0.702 0.204 -0.151 A1A[A@@H]2[A@@H](A1)AA[A@@H]1[A@@H]2AA[A@]23A[A@H]2AA[A@H]13 -3.961 1.026 -0.557 -2.522 1.610 -0.508 -1.649 0.346 -0.498 -2.461 -0.580 0.430 -3.847 -0.447 -0.180 -1.908 -1.983 0.423 -0.381 -1.972 0.256 0.220 -0.682 0.791 -0.223 0.504 -0.067 0.083 1.814 0.644 1.594 1.896 0.899 2.287 0.646 0.372 3.755 0.720 -0.054 2.670 0.498 -1.106 2.297 -0.942 -1.511 2.299 -1.733 -0.181 1.747 -0.720 0.847 a1aaa2a(a1)[A+]1[A@H]3AAA[A@H](A3)a3a4aaaaa4a4a5AAAa5a2a1a34 5.243 -0.552 -0.260 5.183 0.824 -0.120 3.976 1.498 -0.038 2.816 0.722 -0.103 2.876 -0.683 -0.246 4.105 -1.338 -0.326 1.608 -1.155 0.072 1.211 -2.582 -0.419 1.228 -3.277 0.937 -0.008 -2.854 1.741 -1.254 -3.262 0.947 -1.239 -2.568 -0.410 -0.024 -2.739 -1.081 -1.610 -1.159 -0.272 -2.888 -0.656 -0.227 -4.121 -1.304 -0.299 -5.255 -0.512 -0.227 -5.186 0.863 -0.087 -3.973 1.529 -0.012 -2.821 0.748 -0.085 -1.400 1.098 -0.044 -0.695 2.290 0.083 -1.130 3.727 0.239 0.102 4.519 0.325 1.153 3.687 0.233 0.696 2.297 0.082 1.402 1.079 -0.052 0.696 -0.120 -0.173 -0.703 -0.115 -0.170 A1=AA2=[A+]3A1=Aa1aaa4A=A5A=AA6=[A+]5A3(a14)a1a(=A6)aaa1=A2 -1.996 -2.559 -1.838 -2.937 -1.546 -1.809 -2.499 -0.654 -0.837 -1.140 -0.877 -0.711 -1.055 -2.249 -0.837 -0.233 -2.959 0.030 0.675 -2.356 0.904 1.588 -2.796 1.875 2.663 -1.924 1.820 2.371 -1.003 0.831 3.117 -0.248 -0.090 2.393 0.616 -0.915 2.787 1.485 -1.953 1.941 2.597 -1.820 1.007 2.254 -0.853 1.043 0.879 -0.721 -0.002 -0.051 -0.019 0.996 -1.042 0.688 -0.889 1.023 0.709 -0.607 2.361 0.890 0.256 3.050 0.033 -1.492 2.828 1.881 -2.597 1.970 1.804 -2.264 0.984 0.881 -3.122 0.228 0.053 a1aaa2a(a1)[A+]1[A@H]3AA[A@H](A3)a3a4aaaaa4a4a5AAAa5a2a1a34 -5.229 0.679 0.120 -5.179 -0.703 0.152 -3.981 -1.392 0.084 -2.819 -0.627 -0.016 -2.867 0.787 -0.058 -4.088 1.456 0.013 -1.569 1.249 0.151 -1.183 2.663 -0.401 -0.787 3.284 0.954 0.755 3.292 0.959 1.166 2.673 -0.393 -0.006 2.720 -1.209 1.577 1.282 -0.175 2.856 0.806 -0.037 4.075 1.478 0.035 5.218 0.705 0.141 5.173 -0.678 0.177 3.976 -1.371 0.114 2.811 -0.609 0.010 1.404 -0.990 -0.067 0.692 -2.212 -0.055 1.147 -3.611 -0.033 0.094 -4.446 -0.008 -1.135 -3.648 -0.018 -0.700 -2.203 -0.058 -1.405 -1.005 -0.080 -0.703 0.205 -0.155 0.696 0.209 -0.141 A1=AA[A@H]2AAA[A@@H](A2)A[A@H]2A[A@@H]2AAAAa2aaaa(AA=A1)a2 -0.808 -2.478 0.280 0.501 -2.728 0.199 1.413 -2.279 1.305 2.879 -2.502 0.947 3.017 -2.913 -0.448 3.376 -2.057 -1.410 3.575 -0.752 -1.205 3.320 -0.189 0.104 3.670 -1.212 1.185 4.168 1.065 0.289 3.307 2.318 0.366 3.625 3.397 -0.518 2.362 2.751 -0.741 1.108 3.538 -0.348 0.396 2.836 0.809 -0.815 2.109 0.300 -2.079 2.538 0.538 -3.119 1.655 0.194 -4.308 2.062 -0.376 -5.300 1.126 -0.656 -5.094 -0.217 -0.386 -3.899 -0.629 0.169 -3.661 -2.087 0.456 -3.016 -2.742 -0.736 -1.702 -2.915 -0.799 -2.925 0.301 0.472 a1aaa2a(a1)a1a3AAAa3a3a4aaaaa4a4[A@@H]5AA[A@@H](A5)a2a1a34 -5.178 0.708 -0.175 -5.229 -0.674 -0.149 -4.088 -1.452 -0.042 -2.867 -0.784 0.035 -2.818 0.630 -0.001 -3.979 1.396 -0.101 -1.405 1.006 0.069 -0.698 2.204 0.054 -1.133 3.649 0.019 0.098 4.447 0.015 1.150 3.611 0.039 0.695 2.212 0.055 1.405 0.989 0.064 2.812 0.608 -0.012 3.978 1.370 -0.108 5.175 0.676 -0.171 5.219 -0.707 -0.141 4.075 -1.480 -0.041 2.856 -0.807 0.030 1.577 -1.283 0.163 1.164 -2.674 0.374 0.757 -3.287 -0.982 -0.786 -3.278 -0.981 -1.185 -2.663 0.375 -0.011 -2.724 1.186 -1.588 -1.268 0.168 -0.703 -0.204 0.140 0.696 -0.209 0.131 a1aaa2a(a1)a1a3AAAa3a3a4aaaaa4a4[A@H]5AAA[A@H](A5)a2a1a34 5.185 -0.864 -0.103 5.254 0.512 -0.233 4.120 1.305 -0.295 2.887 0.658 -0.222 2.820 -0.747 -0.089 3.973 -1.530 -0.028 1.399 -1.097 -0.041 0.696 -2.290 0.085 1.132 -3.727 0.237 -0.100 -4.519 0.331 -1.151 -3.688 0.238 -0.695 -2.298 0.089 -1.401 -1.079 -0.041 -2.816 -0.724 -0.088 -3.975 -1.501 -0.026 -5.182 -0.829 -0.104 -5.244 0.547 -0.237 -4.108 1.335 -0.299 -2.878 0.683 -0.224 -1.598 1.177 -0.260 -1.214 2.584 -0.388 -1.226 3.268 0.973 0.012 2.841 1.770 1.255 3.255 0.975 1.237 2.571 -0.386 0.013 2.746 -1.063 1.609 1.161 -0.258 0.702 0.116 -0.159 -0.697 0.121 -0.160 A1AA[A@H]2[A@@H](A1)AA[A@@H]1[A@@H]2AA[A@@H]2AAA[A@@H]12 3.605 0.291 1.198 3.027 1.587 0.669 2.644 1.364 -0.794 1.699 0.173 -0.941 2.335 -1.105 -0.401 2.741 -0.946 1.065 1.404 -2.296 -0.571 -0.016 -2.067 -0.087 -0.596 -0.718 -0.481 0.387 0.426 -0.207 -0.193 1.781 -0.591 -1.557 2.040 0.063 -2.491 0.896 -0.268 -3.833 0.920 0.421 -4.263 -0.539 0.513 -3.026 -1.397 0.128 -1.866 -0.410 0.284 a1aaa2a(a1)a1a3AAAa3a3a4aaaaa4a4[A@H]5AA[A@H](A5)a2a1a34 -5.209 -0.708 -0.178 -5.254 0.674 -0.133 -4.110 1.447 -0.024 -2.891 0.774 0.037 -2.805 -0.660 -0.013 -4.011 -1.400 -0.121 -1.390 -1.025 0.069 -0.673 -2.217 0.051 -1.096 -3.666 0.032 0.142 -4.453 0.025 1.187 -3.609 0.037 0.720 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