#
#    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
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