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date Tue, 15 Nov 2011 10:53:16 -0500
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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
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a1aaa2a(a1)[A+]1AA[AH2+][A@@H]3AAAA2=A13
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A1AAAAA[A@@H]2AA[AH+]3AA=A(AAA1)[A@H]23
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a1aaa2AA3=A(Aa2a1)[A@]1(AA3)AAa2aaaaa12
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a1aaa2a(a1)[A+]1AA[AH2+][A@H]3AAAA2=A13
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[AH2+]1AAA2(AA1)Aa1aaaaa1[A@@H]1A=AAA21
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A1A[A@@H]2AA=A[A@@H]2[A@H]2AAA[A@@H]2A1
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a1aaa2a(a1)A1[A@H]3AAA[A@H]3A2a2aaaaa12
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A1AA[A@H]2[A@H](A1)AA[A@H]1AAAA[A@@H]21
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A1A[A@@H]2[A@@H]3A=A[A@@H](A3)[A@@H]2A1
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[AH2+]1AAA2(AA1)Aa1aaaaa1[A@@H]1AA=AA21
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[A-]1A=[A+]A2([A+]=A[A-][AH2+]2)[AH2+]1
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a1aaa2AA[A@@]3(AA[A@@H]4AAA[AH+]34)a2a1
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a1aaa2AA3AAa4a([aH]a5aaaaa45)[A@H]3a2a1
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A1AA[A@@H]2AA[A@@H]3AAA[A@@H]3[A@H]2A1
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a1aaa2a(a1)[AH+]A[A+]1A2=[A+]a2aaaaa12
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A1A[A@@H]2[A@@H]3AA[A@@H](A3)[A@@H]2A1
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A1AA[A@@H]2A[A@H]3AAA[A@@H]3A[A@@H]2A1
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A1AAA2=A(A1)a1a(aaa3[a+]aaaa13)[AH+]A2
  2.640 -2.307 -0.544
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A1=A[A@@H]2[A@@H]3AA[A@@H](A3)[A@H]2A1
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A1AAA2=A(A1)Aa1a(aaa3[a+]aaaa13)[AH+]2
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A1AA2=A(A1)[A@H]1[A@H](AA2)AAa2aaaaa12
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A1A[A@@H]2[A@@H]3A=A[A@@H](A3)[A@H]2A1
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A1AAA2(AA1)Aa1aaaaa1A1AA[AH2+]A[A@H]21
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A1AA[A@H]2[A@@H](A1)AA=A1A=AAA[A@@H]21
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A1A[A@@H]2[A@H]([AH2+]1)[AH+]a1aaaaa21
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A1AA=A2A=A3[A@H](A[A@@H]2A1)Aa1aaaaa31
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a1aaa2a(a1)[A@@H]1AA[A@H]2a2aaaa[a+]12
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A1AAAA[A@@H]2AA[AH+]3AA=A(AAA1)[A@H]23
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A1A[A@H]2AA3A=Aa4aaaaa4[A@@H]3[A@H]2A1
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A1AA[A@@H]2A[A@@H]3AAA[A@@H]3A[A@H]2A1
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a1aaa2AA[A@@]3(AA[A@H]4AAA[AH+]34)a2a1
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[AH2+]1AAA2(AA1)Aa1aaaaa1[A@H]1AA=AA21
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a1aa2Aa3aaaa4Aa5aaaa6Aa(a1)a2A(a34)a56
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A1A[A@H]2[A@@H]3A=A[A@@H](A3)[A@@H]2A1
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A1AA[A@H]2[A@@H](A1)A[A@@H]1AAA[A@H]21
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[AH2+]1AAA2(AA1)Aa1aaaaa1[A@H]1A=AAA21
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A1A[A@H]2[A@@H]3AA[A@@H](A=A3)[A@H]2A1
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A1AA[A@H]2[A@H](A1)AA[A@H]1AAAA[A@H]21
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A1AA[A@@H]2[A@H](A1)AA[A@@H]1AAAA=A21
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A1AA[AH+]2AAa3a4aaaaa4[aH]a3[A@@H]2A1
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A1AA[A@H]2[A@H](A1)AA=A1A=AAA[A@@H]21
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A1AA[A@H]2AA[A@H]3AAA[A@@H]3[A@@H]2A1
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A1AA[A@@H]2AA[A@H]3AAA[A@@H]3[A@H]2A1
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 -0.990  0.526  0.965
  0.201  1.369  0.461
  0.747  0.564 -0.639
  2.189  0.830 -0.811
  2.877 -0.229  0.072
  1.715 -1.049  0.672
  0.602 -0.771 -0.241
 -0.693 -0.907  0.452
 -1.809 -1.162 -0.536
A1A[A@H]2[A@H]3AA[A@H](A3)[A@@H]2A1
 -2.411 -0.033  0.306
 -1.639  1.098  0.244
 -0.490  0.744 -0.662
  0.942  1.183 -0.331
  1.353  0.775  1.100
  1.654 -0.748  1.067
  1.038 -1.164 -0.331
  1.666  0.036 -1.156
 -0.368 -0.731 -0.111
 -1.740 -1.163 -0.127
a1aaa2a3AAA[A@H]4[AH2+]AAa(a2a1)a34
  3.604 -0.727 -0.205
  3.636  0.650 -0.053
  2.493  1.392  0.103
  1.277  0.701  0.113
 -0.091  1.123  0.252
 -0.775  2.452  0.406
 -2.031  2.474 -0.452
 -2.862  1.215 -0.485
 -2.348  0.046  0.339
 -2.839 -1.234 -0.236
 -2.124 -2.370  0.386
 -0.685 -2.451 -0.137
 -0.076 -1.117 -0.007
  1.239 -0.718 -0.037
  2.419 -1.441 -0.195
 -0.842  0.004  0.209
a1aaa2AA[A@H]3[A@H](Aa4aaaaa34)a2a1
 -3.698  1.515 -0.010
 -4.281  0.339  0.441
 -3.527 -0.823  0.491
 -2.199 -0.806  0.094
 -1.468 -1.951  0.167
 -0.063 -1.789  0.408
  0.532 -0.929 -0.707
 -0.189  0.427 -0.810
  0.575  1.281  0.062
  1.843  0.822  0.122
  2.990  1.490  0.549
  4.188  0.783  0.520
  4.251 -0.530  0.088
  3.112 -1.206 -0.336
  1.925 -0.506 -0.315
 -1.616  0.365 -0.361
 -2.377  1.526 -0.407
A1AA[A@@H]2A(A1)AAa1a2[aH]a2aaaaa12
  4.070 -0.537  0.894
  2.921 -1.541  1.057
  2.273 -1.746 -0.311
  1.694 -0.455 -0.851
  2.356  0.749 -0.362
  3.492  0.743  0.350
  1.714  2.049 -0.651
  0.369  2.104  0.083
 -0.359  0.800 -0.117
  0.223 -0.349 -0.531
 -0.713 -1.344 -0.608
 -1.935 -0.858 -0.240
 -3.190 -1.457 -0.151
 -4.238 -0.656  0.267
 -4.066  0.681  0.585
 -2.842  1.298  0.505
 -1.764  0.512  0.085
A1AAA2=A(A1)a1a(aaa3aaaaa13)[AH+]A2
  2.581 -2.281  0.674
  3.761 -1.730 -0.130
  3.679 -0.229 -0.137
  2.439  0.435 -0.069
  1.269 -0.258 -0.038
  1.285 -1.763  0.054
  0.026  0.421 -0.070
  0.010  1.824 -0.050
 -1.198  2.521  0.063
 -2.384  1.878  0.178
 -2.444  0.472  0.130
 -3.674 -0.190  0.269
 -3.747 -1.533  0.055
 -2.612 -2.246 -0.319
 -1.393 -1.636 -0.401
 -1.260 -0.275 -0.113
  1.175  2.646 -0.106
  2.492  1.940  0.009
A1AAA2=A(A1)[AH+]a1a(aaa3aaaaa13)A2
  4.305  1.388 -0.217
  4.713  0.112  0.525
  3.704 -0.966  0.237
  2.364 -0.651 -0.055
  1.943  0.631 -0.078
  2.888  1.769  0.218
  0.624  0.997 -0.389
 -0.351 -0.033 -0.212
 -0.014 -1.368 -0.184
 -1.002 -2.338 -0.011
 -2.311 -1.997  0.129
 -2.693 -0.645  0.097
 -4.038 -0.262  0.235
 -4.370  1.058  0.198
 -3.394  2.038  0.025
 -2.081  1.703 -0.111
 -1.702  0.353 -0.077
  1.420 -1.791 -0.338
a1aaa2a(a1)A[A@@H]1[A@H]2Aa2aaaaa12
 -3.372 -0.214 -1.365
 -3.234  1.084 -0.909
 -2.284  1.380  0.049
 -1.468  0.381  0.555
 -1.608 -0.915  0.102
 -2.560 -1.211 -0.860
 -0.617 -1.816  0.804
  0.420 -0.875  1.442
 -0.364  0.456  1.591
  0.619  1.464  1.150
  1.532  0.847  0.294
  2.425  1.416 -0.613
  3.299  0.617 -1.320
  3.296 -0.757 -1.131
  2.399 -1.328 -0.241
  1.511 -0.531  0.455
A1AAA2=A(A1)Aa1a(aaa3aaaaa13)[AH+]2
  4.398 -1.353  0.464
  4.734 -0.004 -0.179
  3.728  1.035  0.321
  2.327  0.592 -0.028
  2.008 -0.719 -0.097
  2.975 -1.711  0.137
  0.608 -1.164 -0.432
 -0.386 -0.058 -0.221
  0.028  1.253 -0.153
 -0.899  2.287  0.033
 -2.226  2.023  0.159
 -2.683  0.695  0.103
 -4.049  0.391  0.235
 -4.459 -0.905  0.177
 -3.544 -1.940 -0.007
 -2.215 -1.684 -0.145
 -1.753 -0.357 -0.090
  1.408  1.621 -0.284
a1aaa2A[A@@H]3AAa4aaaaa4[A@H]3Aa2a1
  4.320 -1.392 -0.070
  4.728 -0.077  0.072
  3.792  0.935  0.116
  2.432  0.626  0.019
  1.431  1.711  0.072
  0.004  1.358 -0.298
 -0.953  2.429  0.237
 -2.353  2.041 -0.193
 -2.736  0.636 -0.056
 -4.077  0.271 -0.207
 -4.441 -1.056 -0.116
 -3.479 -2.022  0.125
 -2.151 -1.666  0.277
 -1.768 -0.340  0.189
 -0.319  0.017  0.364
  0.568 -1.070 -0.238
  2.023 -0.700 -0.125
  2.976 -1.702 -0.168
A1AA2=A[A@H]3Aa4aaaaa4[A@H](A3)A2A1
 -3.215 -1.735  0.115
 -3.264 -0.213  1.052
 -1.844  0.562  0.326
 -1.336  1.726  0.564
 -0.180  2.177 -0.217
  1.039  1.870  0.447
  1.538  0.610  0.380
  2.610  0.278  1.205
  3.159 -0.986  1.156
  2.643 -1.933  0.289
  1.576 -1.610 -0.527
  1.024 -0.342 -0.481
 -0.151 -0.023 -1.379
 -0.188  1.500 -1.592
 -1.375 -0.366 -0.597
 -2.036 -1.512 -0.734
A1AAA2(AA1)Aa1aaaaa1[A+]1AAA[A@H]21
  3.689 -0.981 -0.701
  2.674 -0.756 -1.549
  1.429 -0.512 -1.114
  1.093 -0.475  0.349
  2.314 -0.740  1.183
  3.512 -0.974  0.628
  0.022 -1.528  0.661
 -1.354 -1.050  0.273
 -2.402 -1.954  0.347
 -3.693 -1.569  0.022
 -3.944 -0.264 -0.382
 -2.905  0.639 -0.466
 -1.607  0.251 -0.149
 -0.460  1.157 -0.295
 -0.841  2.580 -0.205
  0.493  3.240  0.225
  1.470  2.055  0.460
  0.502  0.884  0.710
A1[AH2+]A[A@@H]2[A@H](A1)Aa1aaaaa21
 -3.065  0.150 -0.838
 -2.832 -1.209 -0.382
 -1.432 -1.491 -0.154
 -0.731 -0.532  0.782
 -1.209  0.902  0.721
 -2.571  1.171  0.163
 -0.140  1.671  0.090
  0.994  0.857 -0.030
  2.276  1.182 -0.475
  3.264  0.221 -0.503
  2.992 -1.072 -0.094
  1.723 -1.403  0.344
  0.731 -0.444  0.370
A1=A[A@H]2[A@@H](A1)A[AH+]a1aaaaa21
 -2.809  0.968 -0.750
 -1.574  1.388 -0.618
 -0.909  0.695  0.547
 -1.738 -0.588  0.750
 -3.137 -0.060  0.315
 -1.315 -1.649 -0.269
  0.135 -1.989 -0.091
  1.003 -0.849 -0.034
  2.353 -1.064 -0.282
  3.244 -0.011 -0.229
  2.782  1.264  0.073
  1.435  1.476  0.321
  0.535  0.420  0.269
A1AA[A@@]2(A1)[A+]=A[A@H]1A[A@@H]21
 -2.354  0.934 -0.326
 -2.776 -0.364  0.405
 -1.203 -1.329  0.332
 -0.118  0.083 -0.129
 -1.038  0.893 -0.876
  0.402  0.749  1.057
  1.699  0.759  1.052
  2.275  0.087 -0.169
  2.059 -1.414 -0.367
  1.053 -0.400 -0.979
a1aaa2A[A@H]3AAa4aaaaa4[A@@H]3Aa2a1
  4.320  1.392 -0.056
  4.729  0.076  0.069
  3.792 -0.935  0.105
  2.432 -0.625  0.014
  1.430 -1.709  0.058
  0.004 -1.353 -0.311
 -0.941 -2.433  0.228
 -2.352 -2.055 -0.154
 -2.739 -0.635 -0.052
 -4.081 -0.270 -0.200
 -4.443  1.058 -0.116
 -3.479  2.024  0.114
 -2.151  1.668  0.264
 -1.769  0.341  0.185
 -0.321 -0.017  0.361
  0.569  1.066 -0.244
  2.023  0.703 -0.116
  2.977  1.704 -0.148
A1AAA2=A(A1)[A@]1(A=AA2)AAa2aaaaa12
  2.391  2.333  0.559
  3.620  1.433  0.389
  3.314  0.071  1.016
  2.102 -0.535  0.349
  1.124  0.249 -0.144
  1.201  1.653 -0.062
 -0.085 -0.364 -0.801
  0.190 -1.785 -1.197
  1.232 -2.456 -0.643
  2.029 -1.877  0.268
 -0.476  0.449 -2.018
 -1.723  0.916 -1.798
 -2.220  0.512 -0.571
 -3.455  0.785  0.018
 -3.693  0.241  1.271
 -2.754 -0.531  1.923
 -1.520 -0.810  1.347
 -1.277 -0.276  0.100
A1A[A@H]2AA[A@H]3AAA[A@@H]3[A@H]2A1
  2.240 -0.955 -0.869
  2.179  0.471 -0.709
  1.538  0.722  0.549
  0.685  1.970  0.517
 -0.518  1.819 -0.250
 -1.292  0.736  0.239
 -2.520  0.455 -0.435
 -2.739 -0.951 -0.160
 -1.461 -1.569  0.114
 -0.488 -0.551 -0.093
  0.732 -0.575  0.811
  1.649 -1.575  0.287
a1aaa2AA3(AA[A@@H]4AAA[A@H]34)Aa2a1
  3.764 -0.977  0.605
  4.057 -0.044 -0.374
  3.058  0.743 -0.913
  1.740  0.602 -0.470
  0.509  1.307 -0.874
 -0.614  0.734 -0.055
 -1.260  1.753  0.723
 -2.552  1.204  1.069
 -3.026  0.463 -0.201
 -3.551 -0.900  0.188
 -2.707 -1.843 -0.245
 -1.626 -1.374 -0.912
 -1.705  0.135 -0.955
 -0.003 -0.317  0.828
  1.442 -0.348  0.526
  2.467 -1.132  1.058
a1aaa2Aa3aa[a+]4a5aaaaa5A=a4a3Aa2a1
 -5.071  1.495 -0.374
 -5.455  0.167 -0.430
 -4.531 -0.829 -0.191
 -3.210 -0.502  0.095
 -2.317 -1.494  0.322
 -0.990 -1.255  0.218
 -0.152 -2.288  0.050
  1.146 -2.121 -0.049
  1.663 -0.768 -0.322
  2.999 -0.414 -0.055
  4.220 -1.061 -0.203
  5.353 -0.263 -0.229
  5.284  1.115 -0.116
  4.092  1.778  0.032
  2.927  0.998  0.064
  1.639  1.326  0.197
  0.896  0.228  0.172
 -0.494  0.026  0.282
 -1.406  1.206  0.466
 -2.828  0.828  0.150
 -3.760  1.824 -0.085
a1aaa2AA[A@]3(AAa4aaaaa34)[AH+]a2a1
  3.619  1.033 -1.167
  4.034  0.952  0.154
  3.280  0.267  1.084
  2.094 -0.349  0.689
  1.251 -1.082  1.649
  0.028 -1.506  1.267
 -0.536 -1.117 -0.022
 -1.514 -2.172 -0.497
 -2.719 -1.575 -0.607
 -2.667 -0.234 -0.262
 -3.690  0.716 -0.247
 -3.356  2.002  0.146
 -2.066  2.344  0.511
 -1.036  1.403  0.499
 -1.366  0.123  0.108
  0.505 -0.950 -1.084
  1.683 -0.274 -0.653
  2.448  0.423 -1.573
A1AAA2=A(A1)[a+]1a(=AA2)aaa2aaaaa12
  2.552  1.976 -1.048
  3.718  1.676 -0.100
  3.593  0.252  0.377
  2.379 -0.443  0.281
  1.208  0.198  0.043
  1.250  1.671 -0.298
 -0.036 -0.434 -0.284
 -0.084 -1.834 -0.018
  1.032 -2.633  0.211
  2.352 -1.942  0.483
 -1.233 -2.465 -0.301
 -2.378 -1.822 -0.410
 -2.397 -0.376 -0.155
 -3.576  0.364 -0.242
 -3.567  1.701  0.089
 -2.405  2.290  0.561
 -1.233  1.562  0.651
 -1.183  0.265  0.166
A1A=AA2=A[A@@H]3AAA[A@@H]3A[A@H]2A1
  3.189 -1.013  0.158
  3.292  0.479  0.085
  2.259  1.302  0.015
  0.891  0.737 -0.010
 -0.105  1.473 -0.422
 -1.488  0.954 -0.575
 -2.348  1.122  0.690
 -3.188 -0.145  0.719
 -2.907 -0.882 -0.378
 -1.506 -0.583 -0.753
 -0.641 -1.240  0.321
  0.746 -0.686  0.432
  1.811 -1.519 -0.277
a1aaa2a(a1)[A+]1AAA[A@@H]3AAAA2=A13
 -3.624  0.724 -0.072
 -3.641 -0.664 -0.130
 -2.474 -1.411 -0.074
 -1.274 -0.704  0.051
 -1.259  0.719  0.106
 -2.449  1.442  0.052
  0.092  1.035 -0.163
  0.679  2.466  0.152
  2.052  2.298 -0.522
  2.856  1.301  0.191
  2.329 -0.028  0.488
  2.816 -1.093 -0.497
  2.232 -2.453 -0.143
  0.734 -2.490  0.094
  0.106 -1.131  0.149
  0.826 -0.007  0.313
A1A[A@@H]2A[AH+]3AAA[A@@H]3[A@H]2A1
 -2.770 -0.759 -0.301
 -2.522  0.587 -0.409
 -1.204  0.770  0.154
 -0.107  1.747  0.144
  1.086  0.968  0.524
  2.093  1.104 -0.578
  3.114 -0.411 -0.316
  1.767 -1.490  0.327
  0.678 -0.465  0.713
 -0.491 -0.573 -0.268
 -1.649 -1.479  0.005
A1A[A@H]2[A@H]3A=A[A@H](A3)[A@H]2A1
  2.039  0.014 -0.342
  1.448  1.130  0.095
  0.272  0.749  0.964
 -1.041  1.088  0.193
 -0.757  0.709 -1.263
 -0.752 -0.613 -1.312
 -1.032 -1.102  0.111
 -1.904 -0.027  0.598
  0.271 -0.823  0.921
  1.457 -1.129  0.037
a1aaa2A[AH+]3AAa4aaaaa4[A@@H]3Aa2a1
 -4.293  1.378  0.293
 -4.696  0.072  0.061
 -3.742 -0.916 -0.149
 -2.389 -0.600 -0.126
 -1.390 -1.700 -0.365
 -0.058 -1.300  0.112
  0.930 -2.336 -0.252
  2.236 -2.049  0.487
  2.665 -0.629  0.215
  3.991 -0.285  0.432
  4.425  1.007  0.193
  3.522  1.962 -0.267
  2.202  1.611 -0.481
  1.770  0.314 -0.240
  0.319 -0.006 -0.490
 -0.540  1.087  0.153
 -1.996  0.700  0.109
 -2.948  1.687  0.316
A1[AH2+]A[A@H]2[A@H](A1)Aa1aaaaa21
 -3.469  0.143  0.243
 -3.004 -1.191 -0.205
 -1.619 -1.484  0.293
 -0.734 -0.413 -0.297
 -1.152  0.939  0.350
 -2.521  1.265 -0.217
  0.017  1.822 -0.094
  1.194  0.870 -0.054
  2.542  1.158  0.039
  3.423  0.086  0.083
  2.971 -1.219  0.039
  1.618 -1.518 -0.064
  0.732 -0.456 -0.122
A1A[A@@H]2Aa3aa4AAAa4aa3A[A@@H]2A1
 -3.791  0.362  1.052
 -3.019 -0.746  1.057
 -2.510 -0.967 -0.338
 -1.199 -1.672 -0.463
 -0.002 -0.790 -0.240
  1.228 -1.432 -0.079
  2.353 -0.645  0.103
  3.647 -0.993  0.278
  4.408  0.202  0.006
  3.489  1.276  0.298
  2.254  0.755  0.121
  1.029  1.381 -0.028
 -0.105  0.580 -0.199
 -1.416  1.298 -0.329
 -2.523  0.449 -0.949
 -3.848  0.949 -0.287
A1AAA2=A(A1)a1a(AA2)aaa2[a+]aaaa12
  2.643 -2.300 -0.547
  3.800 -1.637  0.203
  3.687 -0.147  0.028
  2.427  0.470 -0.074
  1.277 -0.256 -0.013
  1.322 -1.762  0.003
  0.022  0.402  0.054
 -0.014  1.804  0.138
  1.164  2.506  0.341
  2.402  1.972 -0.230
 -1.216  2.498 -0.017
 -2.390  1.845 -0.194
 -2.447  0.439 -0.134
 -3.678 -0.152 -0.302
 -3.729 -1.478 -0.059
 -2.628 -2.243  0.311
 -1.389 -1.662  0.397
 -1.257 -0.303  0.088
a1aaa2a(a1)AA1(AAAA1)A1A=AA[A@H]21
  3.307 -1.661 -0.362
  3.702 -0.479  0.237
  2.753  0.466  0.578
  1.414  0.235  0.325
  1.010 -0.941 -0.289
  1.974 -1.892 -0.624
 -0.279 -1.218 -0.617
 -1.335 -0.414 -0.099
 -2.564 -0.482 -1.019
 -3.474 -1.547 -0.354
 -3.271 -1.276  1.158
 -1.774 -0.918  1.281
 -0.843  0.961 -0.011
 -1.307  2.119 -0.609
 -0.472  3.103 -0.547
  0.766  2.669  0.212
  0.400  1.273  0.732
a1aaa2aaa3aa4a(aaa5aaaaa45)aa3a2a1
  4.817  1.661 -0.002
  5.610  0.520 -0.002
  5.047 -0.723 -0.001
  3.652 -0.856 -0.000
  3.029 -2.175  0.001
  1.687 -2.306  0.001
  0.818 -1.132  0.001
 -0.569 -1.283  0.001
 -1.390 -0.162  0.001
 -0.829  1.139  0.001
 -1.668  2.278  0.001
 -3.012  2.167  0.001
 -3.652  0.856  0.001
 -5.047  0.729  0.000
 -5.613 -0.513 -0.006
 -4.823 -1.656 -0.000
 -3.459 -1.564  0.000
 -2.852 -0.308  0.001
  0.565  1.292  0.001
  1.387  0.166  0.001
  2.849  0.305  0.000
  3.454  1.564 -0.001
A1=A[A@H]2[A@H](A1)A[AH+]a1aaaaa21
 -2.988  1.227 -0.244
 -1.768  1.632  0.086
 -0.956  0.442  0.450
 -1.612 -0.704 -0.376
 -3.082 -0.312 -0.179
 -1.146 -1.993  0.279
  0.355 -2.114  0.054
  1.088 -0.868  0.049
  2.465 -0.932 -0.190
  3.234  0.212 -0.229
  2.641  1.457 -0.059
  1.273  1.545  0.158
  0.502  0.404  0.205
a1aaa2AA3(AA[A@H]4AAA[A@H]34)Aa2a1
  3.888  0.753 -0.791
  4.102  0.257  0.484
  3.058 -0.286  1.208
  1.776 -0.336  0.657
  0.509 -0.855  1.210
 -0.546 -0.646  0.161
 -1.112 -1.924 -0.240
 -2.523 -1.724 -0.565
 -2.726 -0.259 -0.504
 -3.828  0.629 -0.169
 -3.257  1.769  0.291
 -1.933  1.598  0.598
 -1.729  0.133  0.661
  0.138  0.006 -1.008
  1.558  0.169 -0.640
  2.627  0.714 -1.354
A1A[A@H]2[A@@H]([AH2+]1)Aa1aaaaa21
 -2.705  0.384 -0.994
 -1.693  1.435 -0.507
 -0.953  0.786  0.671
 -1.563 -0.631  0.818
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  0.614 -0.825 -0.017
  1.868 -1.329 -0.362
  2.972 -0.504 -0.369
  2.843  0.836 -0.032
  1.599  1.341  0.317
  0.495  0.538  0.314
a1aaa2A[A@H]3[AH2+]AA[A@H](A3)a2a1
 -2.858 -0.768  0.154
 -2.934  0.595  0.407
 -1.813  1.383  0.263
 -0.602  0.826 -0.134
  0.569  1.756 -0.307
  1.878  1.001 -0.455
  2.433  0.567  0.837
  1.583 -0.466  1.470
  1.451 -1.676  0.539
  0.773 -1.198 -0.758
  1.697 -0.171 -1.420
 -0.523 -0.527 -0.369
 -1.650 -1.324 -0.233
A1Aa2aa3AA[a+]4aa5aaaaa5aa4a3aa2A1
 -5.278 -1.357  0.456
 -5.098 -0.084 -0.194
 -3.771  0.165 -0.172
 -3.081  1.345 -0.422
 -1.703  1.299 -0.338
 -0.896  2.565 -0.518
  0.244  2.520  0.504
  1.060  1.320  0.274
  2.357  1.435  0.450
  3.214  0.356  0.211
  4.605  0.463  0.391
  5.402 -0.642  0.161
  4.839 -1.852 -0.241
  3.493 -1.974 -0.436
  2.652 -0.873 -0.231
  1.263 -0.916 -0.460
  0.483  0.168 -0.115
 -1.002  0.113 -0.099
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 -3.088 -1.013  0.167
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A1AAA2=AA3=A(A[A@@H]2A1)Aa1aaaaa31
  4.235 -0.266  0.973
  3.912 -1.469  0.081
  2.415 -1.773  0.195
  1.621 -0.560 -0.227
  0.418 -0.760 -0.801
 -0.418  0.240 -0.893
 -0.168  1.582 -0.221
  1.276  1.970 -0.538
  2.112  0.692 -0.029
  3.374  0.896  0.555
 -1.462  1.936  0.461
 -2.291  0.730  0.441
 -3.529  0.497  1.047
 -4.091 -0.760  0.875
 -3.466 -1.750  0.141
 -2.247 -1.542 -0.488
 -1.693  0.344 -1.577
A1AAA2=A(A1)a1aaa3AA[AH2+]Aa3a1AA2
 -4.160 -1.186  0.437
 -4.613  0.020 -0.395
 -3.787  1.233  0.028
 -2.316  0.909  0.003
 -1.850 -0.359  0.000
 -2.746 -1.565  0.000
 -0.395 -0.564 -0.011
  0.145 -1.856 -0.003
  1.499 -2.022 -0.005
  2.352 -0.915 -0.010
  3.696 -1.119 -0.007
  4.525 -0.014 -0.374
  4.090  1.160  0.409
  2.741  1.570 -0.024
  1.833  0.367 -0.014
  0.456  0.553 -0.012
 -0.072  1.795 -0.016
 -1.398  1.988 -0.011
a1aaa2a(a1)[AH+]Aa1a2[a+]a2aaaaa12
 -4.377 -0.331 -0.020
 -3.733 -1.553 -0.124
 -2.352 -1.615 -0.121
 -1.618 -0.445 -0.008
 -2.269  0.797  0.123
 -3.654  0.839  0.108
 -1.542  2.016  0.321
 -0.163  2.061 -0.295
  0.536  0.783 -0.128
 -0.141 -0.421 -0.015
  0.712 -1.403  0.075
  1.964 -0.910  0.053
  3.214 -1.537  0.131
  4.322 -0.729  0.089
  4.227  0.648 -0.024
  3.006  1.296 -0.106
  1.865  0.501 -0.067
A1AAA2(AA1)Aa1aaaaa1[A@@H]1A=AAA21
  3.714  1.141 -0.260
  3.049  1.330  1.036
  2.162  0.114  1.319
  1.197 -0.090  0.146
  2.006 -0.373 -1.125
  2.891  0.837 -1.439
  0.448  1.119 -0.047
 -0.906  1.119 -0.017
 -1.612  2.265  0.319
 -2.993  2.249  0.325
 -3.686  1.098 -0.002
 -2.990 -0.055 -0.331
 -1.621 -0.043 -0.329
 -0.772 -1.244 -0.627
 -1.404 -2.576 -0.329
 -0.471 -3.248  0.394
  0.688 -2.459  0.540
  0.293 -1.180  0.421
A1A=A2[A@@H](A1)AAA1=A2AAa2aaaaa12
 -4.374 -0.682  0.321
 -3.011 -1.317  0.435
 -2.074 -0.491  0.027
 -2.696  0.775 -0.541
 -4.156  0.727 -0.196
 -1.949  1.932  0.125
 -0.474  1.849 -0.262
  0.128  0.488 -0.056
 -0.611 -0.633  0.066
  0.019 -1.980  0.260
  1.334 -2.082 -0.510
  2.195 -0.883 -0.210
  3.564 -1.008 -0.140
  4.350  0.108  0.122
  3.762  1.351  0.314
  2.393  1.484  0.250
  1.600  0.363 -0.006
A1AAA2=A(A1)a1a(=AA2)aa2aaa[aH]a12
  2.672 -2.126 -0.419
  3.722 -1.370  0.405
  3.715  0.094 -0.032
  2.312  0.645 -0.014
  1.220 -0.144  0.000
  1.288 -1.647  0.015
 -0.081  0.452  0.001
 -0.138  1.860 -0.010
  0.942  2.609 -0.015
  2.160  2.058 -0.014
 -1.876  2.228 -0.012
 -2.509  0.574  0.002
 -3.774  0.008  0.008
 -3.864 -1.334  0.020
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 -1.612 -1.602  0.022
 -1.368 -0.241  0.009
A1AA[A@@H]2A[A@H]3AAA[A@@H]3A=A2A1
  3.326 -0.307  0.244
  2.648  0.724  1.123
  1.657  1.572  0.333
  0.990  0.748 -0.769
 -0.424  1.299 -1.010
 -1.331  0.639  0.005
 -2.721  1.014  0.063
 -3.353 -0.005  0.716
 -2.576 -1.299  0.480
 -1.427 -0.857 -0.427
 -0.081 -1.445 -0.209
  0.973 -0.704 -0.373
  2.317 -1.383 -0.170
A1AA2AAa3a([aH]a4aaaaa34)[A@@H]2A1
 -3.846  1.191  0.636
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 -2.565 -0.630 -0.121
 -2.055 -1.988 -0.309
 -0.556 -2.087 -0.100
  0.143 -0.762 -0.165
 -0.436  0.433 -0.409
  0.504  1.427 -0.404
  1.734  0.894 -0.149
  2.998  1.470 -0.039
  4.053  0.617  0.233
  3.879 -0.748  0.392
  2.645 -1.343  0.289
  1.562 -0.503  0.013
 -1.919  0.587 -0.644
 -2.472  1.750  0.199
a1aaa2aa3a(aa2a1)a1aaaaa1a1aaaaa31
 -4.968 -0.700 -0.088
 -4.971  0.686  0.061
 -3.815  1.396  0.152
 -2.581  0.724  0.089
 -1.422  1.376  0.178
 -0.283  0.707  0.084
 -0.281 -0.704 -0.066
 -1.416 -1.378 -0.168
 -2.578 -0.730 -0.087
 -3.809 -1.407 -0.159
  1.002 -1.428 -0.065
  1.027 -2.807 -0.271
  2.204 -3.501 -0.103
  3.331 -2.837  0.352
  3.329 -1.464  0.505
  2.209 -0.725  0.136
  2.215  0.727 -0.071
  3.280  1.469 -0.566
  3.309  2.839 -0.395
  2.201  3.508  0.102
  1.023  2.815  0.286
  0.997  1.434  0.093
A1AA[A@@]23AAA[A@@H](AA2)[A@@H]3A1
 -2.421 -1.058  0.336
 -2.544  0.266 -0.380
 -1.577  1.390 -0.044
 -0.185  0.799 -0.091
  0.138  0.235 -1.479
  1.567 -0.318 -1.464
  1.727 -1.227 -0.373
  1.400 -0.664  0.907
  2.016  0.761  0.961
  0.953  1.713  0.360
 -0.116 -0.379  0.918
 -0.953 -1.516  0.350
A1A[A@H]2A[AH+]3AAA[AH+]3[A@@H]2A1
 -2.685 -0.386 -0.336
 -2.208  0.881 -0.562
 -0.791  0.791 -0.296
  0.348  1.671  0.015
  1.323  0.718  0.625
  2.478  0.548 -0.274
  2.441 -0.931 -0.719
  0.969 -1.331 -0.439
  0.670 -0.535  0.772
 -0.757 -0.247  0.896
 -1.786 -1.180  0.316
A1AA=A2A[A@H]3AAA[A@@H]3A[A@@H]2A1
  3.056  0.611 -0.814
  3.289 -0.828 -0.337
  1.947 -1.455 -0.071
  0.932 -0.750  0.344
 -0.398 -1.478  0.544
 -1.426 -0.661 -0.217
 -2.811 -1.062 -0.105
 -3.548  0.026 -0.477
 -2.747  1.294 -0.196
 -1.446  0.761  0.416
 -0.167  1.462 -0.010
  0.998  0.718  0.627
  2.321  1.368  0.291
A1A[A@H]2A[AH+]3AAA[A@@H]3[A@H]2A1
 -2.638  0.029 -0.546
 -2.218 -0.965  0.244
 -0.964 -0.534  0.970
  0.254 -1.341  0.435
  0.771 -0.544 -0.693
  2.214 -0.773 -0.866
  2.829  0.068  0.271
  1.768  1.166  0.593
  0.591  0.852 -0.350
 -0.725  0.908  0.449
 -1.878  1.130 -0.505
a1aaa2a(a1)AAA12a2aaaaa2Aa2aaaaa12
  3.906 -0.711 -1.121
  2.871 -0.534 -2.017
  1.570 -0.300 -1.588
  1.354 -0.284 -0.221
  2.387 -0.525  0.682
  3.691 -0.705  0.251
  1.811 -0.507  2.063
  0.445 -0.080  1.951
  0.090 -0.040  0.553
 -0.914 -1.111  0.244
 -0.561 -2.434  0.475
 -1.451 -3.464  0.239
 -2.713 -3.195 -0.255
 -3.077 -1.888 -0.510
 -2.179 -0.848 -0.267
 -2.587  0.545 -0.583
 -1.636  1.643 -0.277
 -2.014  2.962 -0.527
 -1.155  3.997 -0.217
  0.089  3.717  0.317
  0.471  2.410  0.549
 -0.390  1.358  0.260
A1AAa2aa3A=a4a(aaa5aaaaa45)Aa3a2A1
 -5.133  1.387 -0.429
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 -0.913 -1.038 -0.014
  0.395 -1.233 -0.018
  1.236 -0.213 -0.003
  0.782  1.077  0.014
  1.677  2.153  0.026
  2.972  1.998  0.025
  3.555  0.650  0.010
  4.934  0.446  0.009
  5.431 -0.839 -0.005
  4.575 -1.931 -0.020
  3.208 -1.753 -0.019
  2.684 -0.461 -0.005
 -0.543  1.336  0.019
 -1.473  0.254  0.006
 -2.936  0.314  0.010
 -3.696  1.637  0.031
a1aaa2a(a1)[A+]1AAA[A@H]3AAAA2=A13
 -3.622  0.676  0.123
 -3.613 -0.708  0.185
 -2.449 -1.432  0.120
 -1.258 -0.713 -0.014
 -1.259  0.712 -0.061
 -2.460  1.417  0.000
  0.020  1.072 -0.487
  0.632  2.460 -0.080
  1.986  2.303  0.636
  2.833  1.337 -0.070
  2.338  0.010 -0.424
  2.843 -1.090  0.512
  2.276 -2.440  0.099
  0.777 -2.485 -0.139
  0.123 -1.124 -0.144
  0.834  0.012 -0.261
A1A[A@@H]2[A@H]([AH2+]1)Aa1aaaaa21
 -2.685  0.385  1.005
 -1.678  1.437  0.510
 -0.954  0.791 -0.680
 -1.567 -0.625 -0.824
 -2.848 -0.557 -0.106
 -0.634 -1.467 -0.044
  0.609 -0.823  0.011
  1.860 -1.330  0.361
  2.966 -0.505  0.374
  2.839  0.836  0.039
  1.598  1.343 -0.314
  0.492  0.518 -0.332
A1[A@H]2A[A@@H]3AA[A@H](A2)[A@H]13
  1.622 -0.118  0.891
  1.482 -0.121 -0.673
  0.444 -1.268 -0.865
 -0.518 -1.135  0.342
 -1.766 -0.556 -0.150
 -1.689  0.782 -0.190
 -0.326  1.224  0.316
  0.649  1.179 -0.887
  0.100  0.010  1.212
a1aa2A[a+]3a(=Aa2[aH]1)aaa1aaaaa31
  4.468  0.595 -0.020
  3.501  1.501 -0.023
  2.309  0.857 -0.022
  0.853  1.254 -0.024
 -0.114  0.136  0.327
  0.343 -1.131 -0.017
  1.648 -1.421 -0.016
  2.610 -0.537 -0.018
  3.996 -0.602 -0.017
 -0.626 -2.231 -0.014
 -1.927 -1.990 -0.020
 -2.387 -0.743 -0.020
 -3.773 -0.472 -0.022
 -4.201  0.817 -0.026
 -3.303  1.886 -0.027
 -1.955  1.688 -0.026
 -1.446  0.386 -0.022
A1A[A@H]2[A@H]3AA[A@H](A3)[A@H]2A1
  2.037  0.004  0.404
  1.465 -1.124 -0.032
  0.297 -0.782 -0.929
 -1.020 -1.169 -0.191
 -0.770 -0.767  1.294
 -0.774  0.779  1.286
 -1.024  1.165 -0.204
 -1.967 -0.006 -0.653
  0.295  0.773 -0.936
  1.458  1.127 -0.036
A1A[A@@H]2[A@H]3AA[A@@H]2[A@@H]1A3
  2.028  0.383 -0.139
  1.619 -1.030  0.328
  0.111 -0.954  0.636
 -0.676 -0.875 -0.716
 -1.966 -0.328 -0.211
 -1.619  0.702  0.736
 -0.100  0.569  1.013
  0.674  1.146 -0.233
 -0.070  0.384 -1.418
a1aaa2A[A@H]3AAa4aaaaa4[A@H]3Aa2a1
  4.174 -1.326 -0.674
  4.658 -0.195 -0.040
  3.780  0.720  0.501
  2.403  0.501  0.404
  1.461  1.470  0.993
 -0.007  1.323  0.685
 -0.330  1.918 -0.688
 -1.836  1.847 -0.856
 -2.524  0.631 -0.380
 -3.878  0.444 -0.677
 -4.527 -0.687 -0.229
 -3.840 -1.632  0.514
 -2.501 -1.453  0.808
 -1.835 -0.327  0.363
 -0.369 -0.164  0.685
  0.443 -0.889 -0.388
  1.916 -0.634 -0.247
  2.813 -1.546 -0.774
a1aaa2a(a1)AA[A+]1A2=[A+]a2aaaaa12
 -4.378 -0.319 -0.025
 -3.737 -1.542 -0.121
 -2.356 -1.606 -0.120
 -1.620 -0.436 -0.019
 -2.269  0.808  0.104
 -3.654  0.852  0.092
 -1.508  1.964  0.249
 -0.162  2.065 -0.328
  0.522  0.753  0.200
 -0.143 -0.415 -0.029
  0.709 -1.397  0.066
  1.961 -0.906  0.038
  3.211 -1.535  0.118
  4.320 -0.728  0.067
  4.227  0.648 -0.057
  3.006  1.297 -0.141
  1.864  0.504 -0.093
A1AA[A@H]2[A@@H](A1)[AH+]a1aaaaa21
 -3.017  0.196  0.901
 -2.880 -1.236  0.366
 -1.398 -1.536  0.192
 -0.712 -0.575 -0.759
 -1.209  0.850 -0.728
 -2.577  1.147 -0.208
 -0.147  1.655 -0.130
  0.987  0.868  0.016
  2.258  1.255  0.451
  3.243  0.281  0.481
  2.990 -1.027  0.100
  1.722 -1.424 -0.330
  0.740 -0.454 -0.357
a1aaa2AA[A@]3(A=AAa4[aH]aaa34)a2a1
  2.586  0.260  1.981
  3.578 -0.257  1.172
  3.357 -0.546 -0.165
  2.081 -0.293 -0.671
  1.589 -0.484 -1.950
  0.295 -0.118 -2.055
 -0.136  0.377 -0.692
 -0.576  1.813 -0.774
 -1.724  2.247 -0.203
 -2.569  1.446  0.478
 -2.398  0.105  0.373
 -3.212 -0.897  0.740
 -2.578 -2.107  0.418
 -1.416 -1.834 -0.126
 -1.273 -0.454 -0.169
  1.084  0.232  0.160
  1.311  0.517  1.490
A1AA[A@H]2A[AH+]a3aaaaa3[AH+]A2=A1
  3.200 -1.416 -0.557
  3.380 -0.023 -1.170
  3.039  0.992 -0.102
  1.688  0.914  0.564
  0.707  1.805 -0.198
 -0.613  1.854  0.516
 -1.523  0.806  0.158
 -2.704  1.095 -0.500
 -3.576  0.072 -0.832
 -3.273 -1.237 -0.505
 -2.098 -1.535  0.162
 -1.224 -0.520  0.502
 -0.044 -0.798  1.268
  1.189 -0.501  0.596
  1.853 -1.514  0.093
A1[AH2+]AA[AH2+]AA[AH2+]AA[AH2+]A1
 -1.812  1.649 -0.401
 -2.374  0.535  0.392
 -2.344 -0.713 -0.400
 -1.652 -1.820  0.399
 -0.531 -2.362 -0.391
  0.713 -2.342  0.402
  1.813 -1.647 -0.402
  2.366 -0.533  0.391
  2.351  0.714 -0.398
  1.648  1.810  0.404
  0.534  2.358 -0.393
 -0.712  2.352  0.397
a1a[a+]2[Aa][a+]3aaaa4aaa(a1)a2a34
  0.152 -3.448 -0.000
  1.327 -2.708 -0.001
  1.309 -1.386 -0.000
  2.875 -0.000 -0.000
  1.310  1.386  0.001
  1.328  2.708  0.002
  0.152  3.448  0.001
 -1.057  2.808 -0.001
 -1.065  1.406 -0.001
 -2.275  0.676 -0.002
 -2.275 -0.676 -0.000
 -1.066 -1.406  0.001
 -1.057 -2.808  0.002
  0.174 -0.720 -0.000
  0.174  0.720 -0.000
A1AA[A@@H]2[A@H](A1)[AH+]a1aaaaa21
 -3.026 -0.180  0.903
 -2.874  1.252  0.375
 -1.389  1.536  0.193
 -0.722  0.569 -0.766
 -1.226 -0.854 -0.728
 -2.599 -1.133 -0.209
 -0.175 -1.651 -0.111
  0.980 -0.868  0.013
  2.254 -1.226  0.453
  3.265 -0.290  0.491
  3.022  1.019  0.095
  1.752  1.382 -0.335
  0.742  0.443 -0.369
A1AAA2=A(A1)A1AAa3aaaaa3[A@@H]1AA2
  4.056  1.211 -0.330
  4.602  0.059  0.517
  3.701 -1.139  0.358
  2.330 -0.968  0.075
  1.768  0.281 -0.068
  2.621  1.516  0.105
  0.455  0.445 -0.377
 -0.019  1.824 -0.520
 -1.295  2.067  0.257
 -2.263  0.925  0.143
 -3.597  1.169  0.445
 -4.529  0.154  0.377
 -4.133 -1.117  0.003
 -2.810 -1.360 -0.303
 -1.870 -0.338 -0.237
 -0.447 -0.672 -0.590
 -0.022 -1.908  0.211
  1.450 -2.152 -0.059
A1AAA2(AA1)Aa1aaaaa1[A@@H]1AA=AA21
 -3.695 -0.812 -0.611
 -2.645 -0.688 -1.631
 -1.371 -1.364 -1.112
 -1.005 -0.781  0.251
 -2.133 -1.034  1.250
 -3.412 -0.351  0.755
  0.207 -1.372  0.726
  1.407 -0.888  0.312
  2.536 -1.662  0.578
  3.792 -1.213  0.231
  3.944  0.018 -0.381
  2.831  0.789 -0.654
  1.569  0.337 -0.318
  0.368  1.173 -0.674
  0.507  2.619 -0.205
 -0.748  2.847  0.614
 -1.393  1.729  0.735
 -0.758  0.658  0.132
A1AAa2a(A1)aaa1aa3a(aaa4aaaa34)a21
 -4.406  1.454 -0.350
 -3.427  2.173  0.408
 -2.040  1.678 -0.008
 -2.012  0.173  0.006
 -3.153 -0.567  0.016
 -4.514  0.082  0.029
 -3.078 -1.966  0.016
 -1.900 -2.576  0.010
 -0.779 -1.889  0.005
  0.935 -2.352  0.001
  1.662 -0.736 -0.007
  0.581  0.142 -0.007
  0.870  1.476 -0.014
  2.083  1.929 -0.020
  3.171  1.109 -0.018
  4.517  1.296 -0.021
  5.078  0.114 -0.016
  4.180 -0.808 -0.010
  2.981 -0.258 -0.012
 -0.756 -0.481  0.001
A1A[A@@H]2AA3A=AA=A[A@H]3[A@@H]2A1
  3.022  0.143 -0.497
  2.744 -0.699  0.510
  1.294 -0.511  0.912
  0.426 -1.521  0.131
 -0.767 -0.748 -0.284
 -2.077 -1.208 -0.503
 -3.034 -0.380 -0.162
 -2.707  0.918  0.434
 -1.486  1.448  0.346
 -0.412  0.680 -0.386
  0.955  0.868  0.275
  2.038  1.012 -0.775
A1[AH+]2A[AH+]3A[AH+]1A[AH+](A2)A3
  0.965 -1.077  0.894
 -0.509 -1.077  0.864
 -0.979 -1.300 -0.518
 -0.461 -0.218 -1.380
  1.015 -0.220 -1.347
  1.475 -0.002  0.031
  0.977  1.293  0.516
 -0.499  1.297  0.485
 -1.016  0.221  1.354
 -0.968  1.082 -0.899
A1AAA2=A(A1)a1aa3A[AH2+]AAa3aa1AA2
  3.611 -1.954 -0.432
  4.461 -0.995  0.411
  4.130  0.435 -0.010
  2.642  0.662  0.001
  1.750 -0.352 -0.002
  2.152 -1.801 -0.006
  0.319 -0.021  0.003
 -0.649 -1.030 -0.010
 -1.977 -0.703 -0.011
 -3.003 -1.808 -0.023
 -4.303 -1.263  0.413
 -4.620 -0.051 -0.369
 -3.689  0.968  0.001
 -2.371  0.633 -0.003
 -1.422  1.646  0.004
 -0.074  1.329  0.006
  0.867  2.297  0.015
  2.173  2.000  0.015
A1A[A@@H]2A=A[A@H]1[A@H]1A[A@@H]21
 -1.539  0.767 -0.624
 -1.535 -0.759 -0.654
 -0.245 -1.321  0.020
 -0.144 -0.683  1.400
 -0.156  0.644  1.414
 -0.268  1.310  0.048
  0.934  0.791 -0.786
  2.004  0.015 -0.015
  0.948 -0.763 -0.802
A1A[A@@H]2A[AH2+]A[A@H](A1)[AH2+]2
  1.505  0.067 -1.004
  1.317 -1.210 -0.202
  0.056 -1.202  0.651
 -1.205 -1.283 -0.202
 -1.397 -0.057 -1.012
 -1.341  1.165 -0.168
 -0.057  1.198  0.660
  1.167  1.329 -0.230
 -0.041 -0.006  1.508
A1AA=A2A[A@@H]3AAA[A@@H]3A[A@H]2A1
  3.111 -0.630 -0.471
  3.244  0.793  0.084
  1.874  1.410  0.148
  0.796  0.703  0.305
 -0.535  1.401  0.314
 -1.465  0.794 -0.742
 -2.917  1.066 -0.242
 -3.285 -0.187  0.532
 -2.230 -1.038  0.523
 -1.458 -0.744 -0.674
 -0.085 -1.365 -0.668
  0.781 -0.792  0.455
  2.164 -1.413  0.436
A1AA[A@H]2A(A1)AAa1a2[aH]a2aaaaa12
 -4.158  0.339 -0.846
 -3.751  1.643 -0.189
 -2.227  1.675 -0.138
 -1.674  0.484  0.621
 -2.298 -0.786  0.273
 -3.468 -0.881 -0.384
 -1.619 -2.037  0.661
 -0.263 -2.117 -0.050
  0.436 -0.789  0.086
 -0.185  0.374  0.383
  0.730  1.392  0.429
  1.977  0.904  0.160
  3.224  1.519  0.085
  4.306  0.709 -0.216
  4.171 -0.652 -0.435
  2.955 -1.285 -0.369
  1.845 -0.490 -0.066
a1aaa2a(a1)aa[a+]1a2=[A+]a2aaaaa12
 -4.387 -0.299  0.008
 -3.745 -1.530 -0.004
 -2.368 -1.601 -0.002
 -1.620 -0.427  0.012
 -2.269  0.828  0.025
 -3.666  0.873  0.023
 -1.526  1.961  0.044
 -0.218  1.934  0.041
  0.500  0.694 -0.316
 -0.148 -0.445  0.015
  0.732 -1.420  0.006
  1.984 -0.901  0.013
  3.259 -1.478  0.009
  4.368 -0.680  0.019
  4.244  0.702  0.034
  2.998  1.293  0.038
  1.859  0.499  0.028
A1AAA2a3aaaaa3AA3(AAAAA3)[A@H]2AA1
 -0.247  3.199 -0.807
 -1.559  3.232  0.008
 -1.397  1.936  0.865
 -0.684  0.924  0.029
 -1.492 -0.208 -0.028
 -2.752 -0.047 -0.617
 -3.627 -1.107 -0.704
 -3.268 -2.347 -0.207
 -2.024 -2.517  0.371
 -1.141 -1.454  0.452
  0.219 -1.693  1.060
  1.179 -0.648  0.487
  1.318 -0.854 -0.996
  2.506 -1.087 -1.572
  3.640 -1.155 -0.859
  3.641 -1.006  0.475
  2.516 -0.771  1.163
  0.611  0.751  0.748
  1.596  1.744  0.061
  0.960  3.111  0.065
a1aa[a+]2a(a1)A=[A+]1[A-]A=[A+]A21
 -3.129  0.097 -0.233
 -2.630  1.402 -0.218
 -1.308  1.613  0.016
 -0.482  0.591  0.278
 -0.898 -0.718  0.152
 -2.265 -0.962 -0.059
  0.185 -1.615  0.161
  1.364 -1.048  0.244
  2.538 -1.097 -0.238
  3.283 -0.082 -0.658
  2.341  1.383 -0.210
  1.000  0.438  0.767
A1AAA2(AA1)Aa1aaaaa1A1AAAA[A@@H]21
 -3.509  1.413  0.813
 -2.423  1.243  1.583
 -1.240  0.879  1.069
 -1.055  0.638 -0.403
 -2.341  0.862 -1.144
 -3.467  1.227 -0.515
  0.023  1.582 -0.944
  1.373  1.155 -0.422
  2.418  2.061 -0.500
  3.680  1.717 -0.040
  3.898  0.455  0.496
  2.857 -0.443  0.581
  1.584 -0.101  0.120
  0.576 -1.057  0.237
  1.101 -2.415  0.043
  0.021 -3.435  0.409
 -1.210 -3.209 -0.473
 -1.707 -1.773 -0.284
 -0.575 -0.801 -0.628
A1AAA2=A(A1)Aa1a(aaa3[a+]aaaa13)A2
  4.415  1.309 -0.472
  4.735 -0.034  0.192
  3.722 -1.070 -0.301
  2.323 -0.610  0.030
  2.017  0.705  0.087
  2.994  1.686 -0.152
  0.620  1.168  0.411
 -0.385  0.070  0.211
  0.015 -1.245  0.151
 -0.925 -2.269 -0.028
 -2.248 -1.991 -0.155
 -2.694 -0.658 -0.095
 -4.044 -0.420 -0.222
 -4.418  0.876 -0.163
 -3.541  1.945  0.012
 -2.201  1.714  0.137
 -1.749  0.381  0.086
  1.370 -1.559  0.265
A1A[A@H]2A[AH2+]A[A@@H](A1)[AH2+]2
 -1.238 -0.007 -1.123
 -1.231 -1.254 -0.236
 -0.011 -1.212  0.687
  1.267 -1.203 -0.156
  1.269  0.007 -1.005
  1.253  1.216 -0.156
 -0.024  1.212  0.687
 -1.245  1.241 -0.235
 -0.038  0.000  1.533
a1aaa2AA[A@]3(A=AAa4a[aH]aa34)a2a1
 -2.585  0.305 -1.981
 -3.584 -0.217 -1.183
 -3.369 -0.532  0.149
 -2.092 -0.300  0.663
 -1.606 -0.519  1.941
 -0.308 -0.166  2.055
  0.131  0.349  0.702
  0.585  1.778  0.810
  1.735  2.222  0.255
  2.591  1.450 -0.443
  2.429  0.102 -0.375
  3.223 -0.858 -0.751
  2.597 -2.081 -0.464
  1.395 -1.817  0.098
  1.262 -0.484  0.168
 -1.088  0.230 -0.156
 -1.308  0.540 -1.481
a1aaa2a(a1)Aa1aa3aaaaa3a3aaaa2a13
  4.785  1.185 -0.001
  4.861 -0.201 -0.000
  3.695 -0.945 -0.000
  2.473 -0.264 -0.001
  2.475  1.140 -0.000
  3.627  1.805 -0.000
  1.199  1.888 -0.000
 -0.076  1.133  0.001
 -1.233  1.754 -0.000
 -2.408  1.118  0.001
 -3.609  1.853  0.001
 -4.805  1.202  0.001
 -4.864 -0.187 -0.005
 -3.720 -0.934  0.001
 -2.478 -0.300  0.001
 -1.228 -1.059  0.001
 -1.160 -2.453  0.001
  0.085 -3.051 -0.000
  1.201 -2.345 -0.000
  1.205 -1.019 -0.000
 -0.019 -0.328  0.001
A1A=[A+]A2([A+]=A1)[A+]=AAA=[A+]2
 -2.774  0.377  0.074
 -2.165 -0.824  0.736
 -0.997 -1.061  0.699
 -0.000 -0.189  0.000
 -0.687  0.685 -1.004
 -1.853  0.923 -0.977
  0.995 -1.057 -0.707
  2.164 -0.821 -0.742
  2.774  0.377 -0.076
  1.856  0.916  0.982
  0.688  0.674  1.012
a1aaa2a(a1)AAa1aa3aa4aaaaa4aa3a21
 -4.186 -2.213  0.000
 -2.875 -2.664  0.000
 -1.823 -1.769  0.000
 -2.080 -0.406  0.000
 -3.406  0.052 -0.001
 -4.459 -0.861 -0.001
 -3.648  1.505 -0.001
 -2.587  2.335 -0.001
 -1.297  1.856  0.005
 -0.101  2.581 -0.001
  0.992  1.598  0.000
  2.308  1.679 -0.001
  3.036  0.556  0.000
  4.443  0.621 -0.001
  5.173 -0.526 -0.001
  4.548 -1.773  0.000
  3.192 -1.876  0.001
  2.401 -0.711  0.000
  1.065 -0.803  0.000
  0.335  0.291  0.000
 -1.033  0.518  0.000
A1A[A@@H]2AA3AAA[A@@H]3AA[A@H]2A1
 -3.545  0.459 -0.329
 -2.495  1.396  0.123
 -1.303  0.610  0.433
 -0.014  1.293  0.331
  1.198  0.747  0.228
  2.381  1.499 -0.251
  3.492  0.486 -0.559
  2.860 -0.896 -0.306
  1.649 -0.588  0.614
  0.667 -1.685  0.454
 -0.560 -1.712  0.015
 -1.411 -0.654 -0.411
 -2.921 -0.960 -0.336
[AH2+]1A[A@H]2AA[A@@H](A1)[AH2+]2
  1.484 -0.001 -0.604
  1.103  1.214  0.153
 -0.410  1.165  0.422
 -1.109  0.777 -0.902
 -1.113 -0.766 -0.906
 -0.415 -1.164  0.416
  1.098 -1.218  0.146
 -0.637 -0.006  1.272
a1aaa2aa3[A@H]4AA[A@H](A4)a3aa2a1
 -3.737 -0.699  0.132
 -3.739  0.695  0.128
 -2.575  1.397  0.046
 -1.352  0.709 -0.036
 -0.192  1.374 -0.117
  0.928  0.705 -0.196
  2.387  1.158 -0.299
  3.007  0.778  1.083
  3.029 -0.769  1.074
  2.420 -1.150 -0.312
  2.988  0.017 -1.200
  0.949 -0.740 -0.203
 -0.189 -1.371 -0.114
 -1.350 -0.708 -0.033
 -2.572 -1.398  0.054
a1aaa2aaa3AAAa4aaa5aaaaa5a4a3a2a1
 -1.800  2.623 -1.230
 -3.165  2.591 -0.956
 -3.726  1.526 -0.320
 -2.919  0.441  0.065
 -3.469 -0.672  0.724
 -2.670 -1.712  1.091
 -1.303 -1.699  0.821
 -0.523 -2.745  1.212
  0.004 -3.651 -0.002
  0.527 -2.743 -1.215
  1.306 -1.695 -0.822
  2.674 -1.708 -1.084
  3.472 -0.669 -0.713
  2.918  0.445 -0.059
  3.723  1.533  0.325
  3.158  2.600  0.953
  1.791  2.632  1.222
  0.983  1.595  0.866
  1.531  0.478  0.219
  0.718 -0.620 -0.159
 -0.717 -0.623  0.158
 -1.533  0.474 -0.220
 -0.989  1.589 -0.872
a1aaa2AA[A@@H]3AAa4aaaaa4A3=Aa2a1
  4.006  1.776  0.138
  4.620  0.647 -0.400
  3.887 -0.505 -0.610
  2.528 -0.552 -0.283
  1.934 -1.813 -0.350
  0.977 -2.273  0.636
 -0.358 -1.592  0.619
 -1.358 -2.324 -0.281
 -2.668 -1.806 -0.046
 -2.848 -0.462 -0.075
 -4.120  0.057 -0.285
 -4.313  1.433 -0.310
 -3.243  2.301 -0.127
 -1.975  1.800  0.080
 -1.775  0.420  0.105
 -0.411 -0.133  0.324
  0.566  0.672  0.311
  1.895  0.600  0.149
  2.654  1.757  0.408
A1A[A@H]2AA3A=AA=A[A@@H]3[A@H]2A1
  2.762 -0.323 -0.787
  2.402  0.908 -0.387
  1.492  0.768  0.814
  0.226  1.616  0.629
 -0.757  0.800 -0.071
 -2.041  1.163 -0.519
 -2.958  0.232 -0.416
 -2.622 -1.074  0.161
 -1.358 -1.489  0.277
 -0.255 -0.580 -0.207
  0.995 -0.704  0.673
  2.109 -1.316 -0.162
a1aaa2a(a1)a1aaaaa1a1[aH]a[a+]a21
 -2.792  2.224 -0.000
 -3.493  1.025 -0.000
 -2.832 -0.170  0.001
 -1.434 -0.191 -0.000
 -0.723  1.025 -0.001
 -1.426  2.233 -0.001
  0.746  1.011 -0.000
  1.471  2.205 -0.001
  2.846  2.169 -0.000
  3.520  0.954  0.001
  2.834 -0.225  0.001
  1.434 -0.220  0.001
  0.684 -1.475  0.001
  1.068 -2.798 -0.004
 -0.075 -3.547  0.001
 -1.117 -2.749  0.001
 -0.705 -1.468  0.001
A1AA=A2A[A@H]3AAA[A@@H]3A[A@H]2A1
  3.413 -0.338  0.337
  3.156  0.667 -0.794
  1.841  1.342 -0.518
  0.871  0.745  0.110
 -0.404  1.544  0.372
 -1.516  0.520  0.533
 -2.843  0.990  0.178
 -3.591 -0.114 -0.083
 -2.674 -1.232 -0.562
 -1.276 -0.595 -0.519
 -0.177 -1.512 -0.030
  0.932 -0.667  0.620
  2.266 -1.344  0.351
A1AAA2=A(A1)a1aaa3aaaaa3a1[AH+]A2
  4.091  1.071 -0.738
  4.704 -0.062  0.092
  3.694 -1.167  0.249
  2.319 -0.895  0.251
  1.856  0.370  0.068
  2.796  1.534 -0.063
  0.406  0.574  0.040
 -0.144  1.863  0.183
 -1.487  2.044  0.201
 -2.357  0.941  0.078
 -3.749  1.115  0.119
 -4.569  0.033 -0.003
 -4.046 -1.246 -0.170
 -2.700 -1.452 -0.214
 -1.826 -0.361 -0.090
 -0.427 -0.540 -0.127
  0.107 -1.807 -0.336
  1.332 -2.016  0.462
a1aaa2Aa3aaa4a(aa5aaaaa45)a3Aa2a1
 -5.226  1.436 -0.002
 -5.583  0.095 -0.002
 -4.621 -0.890  0.005
 -3.271 -0.546 -0.000
 -2.306 -1.533 -0.000
 -0.972 -1.252  0.000
 -0.052 -2.234 -0.001
  1.207 -1.998 -0.001
  1.733 -0.827  0.000
  0.928  0.296  0.001
  1.676  1.376  0.002
  2.985  1.024  0.001
  4.173  1.762  0.001
  5.384  1.107 -0.001
  5.435 -0.279 -0.002
  4.273 -1.022 -0.001
  3.042 -0.381  0.000
 -0.518  0.073  0.001
 -1.480  1.173  0.000
 -2.912  0.812 -0.000
 -3.898  1.800 -0.001
a1aaa2AAA3=A([AH+]a2a1)a1aaaaa1A3
 -3.402 -2.161 -0.623
 -4.289 -1.103 -0.722
 -3.921  0.160 -0.300
 -2.650  0.363  0.233
 -2.170  1.975  0.748
 -0.821  2.431 -0.362
  0.348  1.473 -0.243
  0.455  0.270  0.373
 -0.519 -0.520  1.025
 -1.779 -0.696  0.350
 -2.142 -1.963 -0.087
  1.863 -0.188  0.301
  2.478 -1.325  0.799
  3.848 -1.455  0.555
  4.553 -0.510 -0.153
  3.942  0.639 -0.666
  2.587  0.782 -0.426
  1.620  1.829 -0.795
a1aaa2Aa3aaaa4[A+]=A[A+](a2a1)a34
 -3.657 -0.830  0.030
 -3.869  0.541  0.012
 -2.800  1.409  0.001
 -1.496  0.908  0.008
 -0.350  1.849 -0.003
  0.990  1.245  0.005
  2.192  1.964 -0.004
  3.395  1.253  0.007
  3.436 -0.126  0.025
  2.245 -0.861  0.033
  1.869 -2.166  0.049
  0.559 -2.248  0.049
  0.089 -0.975 -0.310
 -1.283 -0.482  0.027
 -2.376 -1.340  0.043
  1.057 -0.141  0.023
A1AA2=A(A1)a1aa3A[AH2+]AAa3aa1AA2
 -4.069 -1.644  0.345
 -4.279 -0.177 -0.089
 -2.898  0.442 -0.068
 -1.953 -0.531 -0.063
 -2.603 -1.895 -0.082
 -0.543 -0.134 -0.036
  0.476 -1.092 -0.024
  1.784 -0.697  0.004
  2.865 -1.749  0.020
  4.143 -1.134 -0.386
  4.384  0.083  0.417
  3.408  1.058  0.043
  2.110  0.657  0.019
  1.111  1.619  0.007
 -0.221  1.236 -0.021
 -1.208  2.156 -0.034
 -2.500  1.798 -0.059
A1A[A@@H]2A[A@@H]3A=A[A@@]2(A1)A3
  2.304  0.139 -0.222
  1.616 -1.040 -0.376
  0.406 -0.943  0.459
 -0.951 -1.531  0.165
 -1.866 -0.246  0.220
 -1.618  0.386 -1.155
 -0.387  0.874 -1.092
  0.091  0.601  0.322
  1.480  1.102  0.573
 -1.079  0.659  1.102
a1aaa2A=A[A@@]3(Aa2a1)Aa1aaaaa1A3
 -4.287  1.168 -0.547
 -4.592  0.487  0.618
 -3.680 -0.391  1.172
 -2.455 -0.594  0.546
 -1.452 -1.526  1.105
 -0.201 -1.443  0.653
  0.152 -0.418 -0.384
 -0.949 -0.123 -1.234
 -2.151  0.093 -0.638
 -3.071  0.972 -1.177
  0.658  0.873  0.295
  2.150  0.682  0.302
  3.126  1.352  1.014
  4.441  0.944  0.824
  4.757 -0.087 -0.038
  3.785 -0.763 -0.758
  2.460 -0.361 -0.579
  1.314 -0.866 -1.179
A1AA[A@H]2A[A@H]3AAA[A@@H]3A=A2A1
 -3.286 -0.766  0.260
 -3.357  0.750  0.078
 -2.045  1.401  0.526
 -0.910  0.878 -0.355
  0.413  1.555 -0.017
  1.530  0.607 -0.391
  2.892  0.995 -0.105
  3.603 -0.175 -0.085
  2.703 -1.296  0.303
  1.377 -0.629  0.547
  0.145 -1.349  0.124
 -0.889 -0.620 -0.267
 -2.176 -1.348 -0.623
A1AAA2=A(A1)[A@@H]1AAA[A@H](A2)A1
 -2.899  0.876 -0.392
 -3.090 -0.590  0.024
 -1.885 -1.389 -0.457
 -0.586 -0.804  0.056
 -0.485  0.474  0.386
 -1.654  1.368  0.308
  0.813  1.105  0.838
  1.496  1.705 -0.401
  1.617  0.602 -1.458
  2.476 -0.536 -0.906
  1.896 -1.074  0.392
  0.567 -1.773  0.181
  1.735  0.038  1.429
A1AAA2=A(A1)a1aa3aaaaa3aa1[AH+]A2
 -3.583  1.823 -0.748
 -4.562  1.021  0.116
 -4.032 -0.377  0.292
 -2.649 -0.637  0.264
 -1.753  0.364  0.078
 -2.205  1.792 -0.083
 -0.319  0.052  0.022
  0.632  1.051  0.157
  1.993  0.717  0.095
  2.986  1.705  0.231
  4.299  1.354  0.167
  4.678  0.027 -0.031
  3.746 -0.956 -0.167
  2.379 -0.634 -0.107
  1.397 -1.631 -0.241
  0.080 -1.296 -0.174
 -0.909 -2.315 -0.320
 -2.173 -2.059  0.446
A1AAA2(AA1)A[AH+]a1aaa3aaaaa3a1A2
  4.301  1.017 -0.881
  4.187  1.171  0.446
  3.134  0.697  1.128
  2.016 -0.038  0.447
  2.267 -0.141 -1.030
  3.365  0.377 -1.599
  1.889 -1.446  1.043
  0.932 -2.217  0.212
 -0.309 -1.550  0.115
 -1.422 -2.340 -0.233
 -2.652 -1.797 -0.401
 -2.836 -0.415 -0.225
 -4.097  0.181 -0.390
 -4.235  1.524 -0.213
 -3.145  2.317  0.140
 -1.909  1.773  0.312
 -1.727  0.390  0.132
 -0.459 -0.199  0.302
  0.693  0.692  0.694
A1AAA2(AA1)Aa1aaaaa1[A@H]1A=AAA21
  3.713  1.143  0.260
  2.889  0.842  1.438
  2.005 -0.370  1.127
  1.197 -0.090 -0.145
  2.163  0.111 -1.318
  3.049  1.329 -1.038
  0.448  1.119  0.045
 -0.907  1.118  0.013
 -1.613  2.264 -0.320
 -2.994  2.249 -0.323
 -3.686  1.096 -0.000
 -2.990 -0.055  0.334
 -1.621 -0.043  0.329
 -0.772 -1.243  0.629
 -1.398 -2.575  0.319
 -0.470 -3.249 -0.389
  0.688 -2.459 -0.537
  0.293 -1.180 -0.418
A1AA2AAa3a([aH]a4aaaaa34)[A@H]2A1
 -3.837  1.191 -0.651
 -3.661 -0.310 -0.597
 -2.564 -0.630  0.119
 -2.060 -1.990  0.316
 -0.560 -2.094  0.116
  0.141 -0.769  0.172
 -0.432  0.440  0.422
  0.501  1.441  0.411
  1.736  0.914  0.167
  2.996  1.498  0.051
  4.051  0.602 -0.258
  3.874 -0.764 -0.406
  2.640 -1.356 -0.291
  1.560 -0.513 -0.015
 -1.918  0.586  0.642
 -2.466  1.750 -0.204
A1AAA2(AA1)Aa1aaaaa1A1AAA[A@@H]21
 -3.697  0.972  0.703
 -2.679  0.758  1.550
 -1.434  0.515  1.114
 -1.102  0.470 -0.350
 -2.325  0.728 -1.182
 -3.523  0.958 -0.627
 -0.034  1.525 -0.667
  1.343  1.052 -0.276
  2.390  1.958 -0.350
  3.675  1.578 -0.023
  3.933  0.281  0.382
  2.899 -0.629  0.467
  1.599 -0.249  0.149
  0.567 -1.147  0.284
  0.845 -2.580  0.207
 -0.489 -3.243 -0.217
 -1.470 -2.062 -0.453
 -0.506 -0.888 -0.708
A1A[A@@H]2Aa3aa4AAAa4aa3A[A@H]2A1
 -4.569 -0.083  0.012
 -3.760 -1.135 -0.255
 -2.361 -0.622 -0.428
 -1.245 -1.490  0.114
  0.038 -0.676  0.080
  1.227 -1.401  0.149
  2.422 -0.700  0.110
  3.699 -1.143  0.156
  4.506 -0.046 -0.319
  3.717  1.124 -0.021
  2.433  0.698  0.003
  1.246  1.415 -0.060
  0.043  0.699 -0.016
 -1.229  1.526 -0.077
 -2.368  0.672  0.448
 -3.792  1.161  0.105
A1A[A@H]2A[AH+]3AAA[A@H]3[A@H]2A1
 -1.442  1.322 -0.516
 -1.965  0.098 -0.654
 -1.424 -0.803  0.433
 -0.513 -1.875 -0.196
  0.806 -1.200 -0.240
  0.850 -0.241 -1.353
  1.875  0.856 -0.867
  1.912  0.716  0.668
  0.953 -0.443  0.997
 -0.462  0.123  1.223
 -0.588  1.449  0.506
A1A=Aa2a(A1)aa1aaa3aaaa4aaa2a1a34
 -4.672  0.122 -0.580
 -4.282 -1.264 -0.146
 -3.028 -1.546  0.187
 -2.005 -0.486  0.137
 -2.411  0.853  0.143
 -3.883  1.172  0.200
 -1.488  1.874  0.098
 -0.119  1.590  0.048
  0.850  2.622  0.003
  2.171  2.335 -0.042
  2.623  0.993 -0.047
  3.984  0.675 -0.091
  4.387 -0.646 -0.095
  3.472 -1.681 -0.056
  2.103 -1.405 -0.006
  1.136 -2.437  0.039
 -0.186 -2.147  0.085
 -0.636 -0.809  0.085
  0.306  0.242  0.042
  1.679 -0.057 -0.006
A1AA=A2A[A@H]3AAA[A@H]3A[A@@H]2A1
 -3.110 -0.451 -0.642
 -3.205  0.981 -0.096
 -1.798  1.479  0.089
 -0.807  0.684  0.362
  0.578  1.284  0.490
  1.433  0.680 -0.636
  2.825  1.006 -0.302
  3.415 -0.004  0.351
  2.487 -1.208  0.400
  1.384 -0.849 -0.606
  0.059 -1.512 -0.364
 -0.917 -0.805  0.558
 -2.349 -1.284  0.390
A1AA[A@@H]2A[A@H]3AAA[A@H]3A=A2A1
 -3.270  0.435  0.441
 -3.159 -0.994 -0.089
 -1.754 -1.549  0.164
 -0.742 -0.689 -0.592
  0.662 -1.227 -0.466
  1.439 -0.624  0.703
  2.866 -0.902  0.440
  3.254 -0.087 -0.565
  2.411  1.177 -0.528
  1.420  0.920  0.623
  0.060  1.443  0.340
 -0.904  0.741 -0.169
 -2.289  1.350 -0.303
a1aaa2AAa3a(aaa4[AH+]AA=Aa34)a2a1
  4.076 -1.186 -0.504
  4.578  0.055 -0.162
  3.726  1.070  0.237
  2.365  0.841  0.300
  1.496  1.802  0.682
  0.218  1.889  0.040
 -0.439  0.539 -0.062
  0.382 -0.594  0.069
 -0.178 -1.838  0.338
 -1.551 -1.974  0.386
 -2.358 -0.886  0.112
 -3.772 -1.069  0.161
 -4.546  0.195  0.411
 -4.027  1.296 -0.474
 -2.735  1.361 -0.783
 -1.792  0.356 -0.270
  1.849 -0.421 -0.032
  2.708 -1.431 -0.446
a1aaa2a(a1)AA[A@@]12A=AAa2aaaaa12
  3.655 -0.384  1.281
  2.679  0.245  2.028
  1.449  0.584  1.474
  1.252  0.263  0.148
  2.232 -0.377 -0.621
  3.462 -0.710 -0.054
  1.774 -0.582 -1.909
  0.519 -0.117 -2.082
  0.078  0.474 -0.759
 -0.215  1.937 -0.923
 -1.292  2.506 -0.329
 -2.141  1.794  0.431
 -2.184  0.443  0.323
 -3.296 -0.242  0.789
 -3.357 -1.623  0.684
 -2.298 -2.320  0.112
 -1.193 -1.636 -0.351
 -1.131 -0.257 -0.248
A1AAA2=A(A1)A1AAa3aaaaa3[A@H]1AA2
 -4.056 -1.208  0.305
 -4.591 -0.055 -0.548
 -3.690  1.142 -0.377
 -2.323  0.969 -0.078
 -1.764 -0.281  0.073
 -2.616 -1.514 -0.112
 -0.456 -0.445  0.400
  0.013 -1.825  0.561
  1.289 -2.072 -0.237
  2.256 -0.928 -0.139
  3.586 -1.173 -0.462
  4.522 -0.157 -0.410
  4.127  1.122 -0.030
  2.805  1.361  0.295
  1.868  0.335  0.244
  0.448  0.669  0.617
  0.030  1.910 -0.177
 -1.446  2.152  0.082
A1Aa2a[a+]3a(=[A+]a4aaaaa34)aa2A1
  4.560  0.523 -0.362
  3.460  1.514  0.073
  2.172  0.717  0.048
  0.860  1.146  0.035
 -0.216  0.190  0.350
  0.044 -1.087 -0.001
 -1.109 -1.730 -0.030
 -2.127 -0.836 -0.040
 -3.520 -0.969 -0.069
 -4.311  0.144 -0.071
 -3.748  1.412 -0.046
 -2.377  1.569 -0.018
 -1.557  0.450 -0.015
  1.428 -1.571  0.020
  2.467 -0.640  0.048
  3.967 -0.839  0.074
A1AAA2Aa3[aH]a4aaaaa4a3A[A@@H]2A1
 -4.245  1.088  0.178
 -4.377 -0.180  0.876
 -3.216 -1.086  0.621
 -2.166 -0.769 -0.139
 -1.125 -1.790 -0.385
  0.219 -1.118 -0.217
  1.444 -1.742 -0.146
  2.430 -0.800 -0.004
  3.814 -0.907  0.103
  4.525  0.273  0.242
  3.905  1.511  0.265
  2.542  1.646  0.155
  1.800  0.469  0.018
  0.378  0.217 -0.121
 -0.748  1.220 -0.156
 -1.991  0.546 -0.754
 -3.187  1.415 -0.538
a1aaa2AAA3=A(a2a1)A1(A=AA3)AA=AA1
 -2.853 -1.368  0.805
 -3.724 -0.649  0.005
 -3.298  0.524 -0.595
 -1.978  0.901 -0.493
 -1.507  2.111 -1.018
 -0.481  2.793 -0.210
  0.649  1.814  0.027
  0.377  0.504  0.179
 -1.049  0.106  0.211
 -1.529 -0.986  0.920
  1.478 -0.494  0.304
  2.635 -0.031  1.122
  3.076  1.241  1.095
  2.286  2.452  0.101
  2.073 -0.931 -1.374
  1.747 -2.656 -1.531
  1.190 -3.223 -0.448
  0.903 -2.116  0.892
A1A[A@H]2Aa3aa4AAAa4aa3A[A@@H]2A1
 -4.568  0.066  0.108
 -3.780  1.125 -0.191
 -2.386  0.622 -0.429
 -1.254  1.499  0.067
  0.024  0.685  0.010
  1.225  1.379  0.057
  2.430  0.705 -0.001
  3.722  1.147  0.032
  4.517 -0.012  0.347
  3.733 -1.111 -0.155
  2.437 -0.684 -0.112
  1.239 -1.372 -0.156
  0.031 -0.691 -0.087
 -1.238 -1.522 -0.102
 -2.359 -0.665  0.456
 -3.780 -1.173  0.162
A1A[A@@H]2A[AH+]a3aaaaa3[A@@H]2A1
  2.967 -1.058  0.526
  3.157  0.208 -0.334
  1.712  0.635 -0.704
  1.262  1.685  0.317
 -0.197  1.987  0.135
 -1.034  0.825  0.058
 -2.393  1.005  0.279
 -3.256 -0.069  0.203
 -2.758 -1.330 -0.093
 -1.404 -1.508 -0.313
 -0.530 -0.432 -0.240
  0.927 -0.670 -0.488
  1.551 -1.278  0.657
a1aaa2AA[A@@H]3A[AH2+]AA[A+]3a2a1
  2.724 -1.590  0.054
  3.442 -0.426 -0.154
  2.783  0.786 -0.215
  1.406  0.847 -0.069
  0.741  2.197 -0.161
 -0.683  2.112  0.393
 -1.353  0.876 -0.214
 -2.835  0.853  0.164
 -3.450 -0.365 -0.410
 -2.793 -1.570  0.140
 -1.308 -1.541 -0.233
 -0.711 -0.328  0.361
  0.684 -0.314  0.146
  1.355 -1.537  0.204
A1AAA2(AA1)Aa1aaaaa1A1AAAA[A@H]21
 -3.490  1.497 -0.783
 -3.429  1.318  0.545
 -2.303  0.925  1.156
 -1.035  0.666  0.393
 -1.241  0.900 -1.076
 -2.424  1.291 -1.571
  0.072  1.589  0.910
  1.412  1.114  0.410
  2.488  1.984  0.497
  3.740  1.596  0.063
  3.926  0.330 -0.461
  2.862 -0.541 -0.552
  1.591 -0.151 -0.125
  0.551 -1.065 -0.255
  1.009 -2.451 -0.090
 -0.151 -3.400 -0.410
 -1.267 -3.086  0.425
 -1.732 -1.739  0.292
 -0.585 -0.781  0.624
A1AA=A2A[A@@H]3AAA[A@H]3A[A@H]2A1
 -3.460 -0.483 -0.176
 -3.256  0.845  0.558
 -1.923  1.424  0.183
 -0.933  0.705 -0.220
  0.387  1.449 -0.524
  1.469  0.667  0.198
  2.839  1.073 -0.025
  3.613  0.017  0.349
  2.815 -1.270  0.167
  1.469 -0.779 -0.380
  0.239 -1.478  0.172
 -0.989 -0.778 -0.429
 -2.264 -1.390  0.122
A1A[A@@H]2[A@H](A1)[AH+]a1aaaaa21
  2.909  1.084 -0.608
  1.716  1.619  0.214
  0.943  0.542  0.966
  1.544 -0.881  0.785
  2.418 -0.699 -0.826
  0.367 -1.741  0.592
 -0.708 -0.947  0.172
 -1.925 -1.328 -0.392
 -2.857 -0.375 -0.743
 -2.589  0.971 -0.540
 -1.377  1.356  0.014
 -0.443  0.401  0.362
a1[a+]aa2aa3a(aa2a1)[aH]a1aaaaa31
 -4.540 -0.268 -0.001
 -4.302  1.038 -0.001
 -3.089  1.538  0.000
 -1.976  0.680  0.000
 -0.665  1.171  0.000
  0.395  0.284  0.000
  0.172 -1.111 -0.001
 -1.117 -1.608 -0.001
 -2.201 -0.724 -0.001
 -3.534 -1.183  0.004
  1.402 -1.747 -0.001
  2.427 -0.812  0.000
  3.811 -0.947  0.000
  4.616  0.173  0.000
  4.055  1.445  0.001
  2.680  1.596  0.000
  1.861  0.470  0.000
a1aaa2a(a1)AA[a+]1a2[aH]a2aaaaa12
  4.369  0.275  0.068
  3.747  1.506  0.188
  2.369  1.595  0.141
  1.617  0.443 -0.028
  2.244 -0.809 -0.176
  3.629 -0.877 -0.114
  1.483 -1.950 -0.387
  0.203 -1.970  0.322
 -0.513 -0.703  0.131
  0.141  0.446 -0.022
 -0.738  1.477 -0.125
 -1.997  0.935 -0.080
 -3.264  1.502 -0.161
 -4.344  0.638 -0.080
 -4.180 -0.728  0.076
 -2.942 -1.313  0.160
 -1.827 -0.465  0.081
A1AA2=A(A1)a1aaa3AA[AH2+]Aa3a1AA2
  4.468  0.638  0.362
  4.095 -0.792 -0.086
  2.582 -0.828 -0.071
  2.087  0.435 -0.052
  3.215  1.441 -0.052
  0.634  0.614 -0.034
  0.065  1.892 -0.015
 -1.292  2.028  0.005
 -2.120  0.904  0.007
 -3.468  1.079  0.032
 -4.279 -0.041 -0.329
 -3.806 -1.211  0.439
 -2.456 -1.589 -0.019
 -1.573 -0.367 -0.015
 -0.194 -0.524 -0.036
  0.360 -1.755 -0.057
  1.690 -1.925 -0.074
A1AAA2(AA1)Aa1aaaaa1[A@H]1AA=AA21
  3.694  0.802  0.620
  2.639  0.681  1.636
  1.370  1.363  1.113
  1.008  0.782 -0.252
  2.140  1.033 -1.246
  3.415  0.344 -0.748
 -0.204  1.368 -0.730
 -1.405  0.879 -0.327
 -2.536  1.642 -0.615
 -3.790  1.200 -0.255
 -3.939 -0.010  0.398
 -2.823 -0.769  0.694
 -1.557 -0.313  0.356
 -0.362 -1.167  0.690
 -0.513 -2.614  0.201
  0.728 -2.840 -0.639
  1.377 -1.725 -0.759
  0.760 -0.658 -0.131
a1aaa2A=A3a4aaaaa4[AH+]A[A+]3a2a1
  4.228  0.651 -0.060
  4.324 -0.724  0.071
  3.215 -1.532  0.125
  1.965 -0.907  0.041
  0.713 -1.400  0.071
 -0.140 -0.419 -0.030
 -1.617 -0.443 -0.020
 -2.351 -1.615 -0.117
 -3.732 -1.554 -0.119
 -4.376 -0.331 -0.029
 -3.653  0.842  0.083
 -2.269  0.800  0.096
 -1.542  2.022  0.278
 -0.163  2.059 -0.341
  0.523  0.751  0.194
  1.865  0.503 -0.097
  3.006  1.298 -0.148
A1A[A@H]2A[AH+]3AAA[AH+]3[A@H]2A1
 -2.679  0.500 -0.149
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  1.051 -0.756 -0.670
  2.016 -0.929  0.428
  2.732  0.438  0.489
  1.768  1.411 -0.218
  0.613  0.573 -0.588
 -0.417  0.623  0.454
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A1AAA2=AA3=A(A[A@H]2A1)Aa1aaaaa31
  4.283  0.402  0.716
  3.370  1.608  0.960
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  1.307 -2.020 -0.410
  2.150 -0.690 -0.111
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[AH2+]1A[A@@H]2AA[A@H](A1)[AH2+]2
 -1.484  0.002  0.604
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  0.409 -1.166 -0.422
  1.109 -0.778  0.902
  1.114  0.765  0.906
  0.416  1.164 -0.416
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  0.637  0.006 -1.273
A1AAA2=A(A1)[A@H]1AAA[A@@H](A2)A1
 -3.002  0.675 -0.236
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  1.449  1.664  0.585
  1.575  0.461  1.527
  2.463 -0.599  0.877
  1.913 -1.011 -0.480
  0.586 -1.731 -0.367
  1.754  0.198 -1.403
a1aaa2AAa3a(aaa4aa5AAAa5aa34)a2a1
 -4.985 -1.019 -0.172
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  0.437 -2.137  0.023
  1.385 -1.195  0.084
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  3.700 -0.585  0.061
  5.061 -0.654  0.141
  5.500  0.713  0.274
  4.488  1.458 -0.432
  3.342  0.732 -0.273
  2.027  1.093 -0.367
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A1A=A[A@@H]2[A@@H](A1)Aa1aaaaa21
  3.393 -0.060  0.104
  2.866  1.216 -0.389
  1.565  1.508 -0.214
  0.766  0.432  0.464
  1.133 -0.883 -0.296
  2.507 -1.289  0.198
  0.021 -1.700  0.046
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a1aaa2aa3a4aaaa5aaaa(Aa3a2a1)a45
  4.663 -1.145 -0.001
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  4.060  1.178 -0.001
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  0.523  0.738  0.001
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  2.341 -0.537  0.000
  3.317 -1.515  0.000
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a1aaa2a(a1)AA1(AAAA1)A1=A2A=AAA1
  3.683 -1.189  0.008
  3.758  0.101  0.503
  2.639  0.910  0.498
  1.437  0.422 -0.006
  1.364 -0.881 -0.499
  2.490 -1.679 -0.493
  0.061 -1.406 -1.042
 -1.105 -0.850 -0.226
 -1.099 -1.470  1.180
 -2.433 -2.231  1.329
 -2.862 -2.536 -0.128
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  0.220  1.265 -0.029
  0.297  2.597  0.051
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A1AAA2=Aa3aaa4aaaaa4a3A[A@@H]2A1
  4.494  1.295  0.143
  4.666 -0.053 -0.564
  3.774 -1.090  0.124
  2.341 -0.611  0.091
  1.381 -1.492  0.069
  0.050 -1.214  0.040
 -0.882 -2.274  0.022
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 -4.075 -0.437 -0.045
 -4.508  0.854 -0.058
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  0.616  1.212  0.050
  2.069  0.775  0.084
  3.042  1.694  0.107
A1AA[A@H]2[A@H]3AAA[A@]2(AA1)AA3
  2.764  0.160 -0.426
  2.256  1.360  0.388
  0.842  1.548  0.207
 -0.009  0.453  0.816
 -1.485  0.819  0.886
 -2.076  1.251 -0.384
 -1.718  0.328 -1.504
 -0.471 -0.240 -1.401
 -0.135 -0.701 -0.120
  0.988 -1.719 -0.107
  2.421 -1.152  0.130
 -1.280 -1.461  0.370
 -2.091 -0.641  1.144
[AH2+]1AA[a+]2a(A1)[aH]a1aaaaa21
 -3.341  0.101 -0.383
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 -1.578 -1.558 -0.044
 -0.668 -0.404 -0.011
 -1.073  0.842  0.032
 -2.527  1.257  0.053
 -0.002  1.685  0.053
  1.124  0.909  0.023
  2.480  1.217  0.026
  3.367  0.146 -0.013
  2.924 -1.172 -0.054
  1.591 -1.494 -0.058
  0.677 -0.434 -0.019
A1AAa2aa3=[A+]a4aaaaa4[a+]3aa2A1
  4.340 -1.091 -0.376
  4.592  0.191  0.427
  3.592  1.251 -0.032
  2.190  0.703 -0.005
  1.130  1.617 -0.026
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  0.608 -1.100  0.045
  1.918 -0.653  0.035
  3.011 -1.691  0.076
a1aaa2AA3AAa4aa5AAAa5aa4A3=Aa2a1
  4.763 -1.985  0.161
  5.381 -0.762  0.361
  4.651  0.418  0.237
  3.305  0.364 -0.074
  2.505  1.624 -0.230
  1.087  1.402  0.054
  0.326  2.530  0.602
 -1.003  2.669 -0.124
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 -5.115 -0.100 -0.107
 -5.259 -1.456  0.360
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 -1.012  0.151 -0.061
  0.456  0.208 -0.202
  1.220 -0.896 -0.562
  2.682 -0.867 -0.265
  3.417 -2.043 -0.153
A1A[A@H]2AA3AA=AA=A3[A@@H](A1)A2
  1.522 -0.430 -1.467
  2.372  0.608 -0.876
  1.850  1.027  0.491
  0.507  1.731  0.388
 -0.589  0.799  0.120
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 -2.899  0.544 -0.459
 -2.847 -0.769 -0.095
 -1.627 -1.304  0.336
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  0.796 -1.198  0.727
  1.451 -1.616 -0.599
  1.720 -0.187  1.415
A1A[A@H]2A[AH+]a3aaaaa3[A@@H]2A1
  3.110 -1.121  0.032
  3.091  0.419  0.216
  1.601  0.726  0.388
  1.093  1.995 -0.276
 -0.406  2.083 -0.040
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  0.975 -0.458 -0.402
  1.729 -1.571  0.051
A1AAA2Aa3[aH]a4aaaaa4a3A[A@H]2A1
 -4.239 -1.084  0.197
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  0.221  1.119 -0.229
  1.440  1.735 -0.152
  2.423  0.800 -0.004
  3.807  0.909  0.119
  4.519 -0.270  0.256
  3.901 -1.509  0.272
  2.540 -1.648  0.152
  1.796 -0.473  0.013
  0.376 -0.221 -0.133
 -0.751 -1.221 -0.172
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A1A[A@H]2A[A@@H]1[A@@H]1A[A@H]21
  1.552  0.804 -0.473
  1.549 -0.784 -0.472
  0.269 -1.194  0.317
  0.237 -0.025  1.384
  0.283  1.163  0.359
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 -0.913 -0.757 -0.601
A1AA=A2Aa3aaa4aaaaa4a3A[A@@H]2A1
 -4.011  1.470  0.622
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 -0.044 -1.316 -0.124
  0.931 -2.321 -0.034
  2.250 -2.015  0.066
  2.654 -0.669  0.080
  4.012 -0.318  0.174
  4.369  0.995  0.185
  3.408  2.001  0.105
  2.084  1.699  0.014
  1.678  0.353 -0.001
  0.314  0.012 -0.096
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A1AAA2=A(A1)AA1=Aa3aaaaa3[A+]1A2
 -4.561  0.318 -0.283
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  0.218  1.049 -0.132
  1.336  1.709 -0.001
  2.366  0.840  0.028
  3.747  1.033  0.154
  4.542 -0.099  0.149
  4.008 -1.370  0.024
  2.645 -1.585 -0.103
  1.824 -0.464 -0.100
  0.474 -0.264  0.152
 -0.583 -1.300 -0.360
A1Aa2aa3AA4(Aa3aa2A1)Aa1aaaaa1A4
 -5.792  0.867  0.489
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 -2.300  0.991 -0.942
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  0.233  0.281 -1.059
  0.979 -0.658 -0.110
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 -3.741 -0.426  0.340
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  2.175 -1.331 -0.783
  3.370 -0.484 -0.389
  4.646 -0.432 -0.920
  5.585  0.433 -0.391
  5.249  1.248  0.673
  3.977  1.193  1.210
  3.034  0.331  0.678
  1.591  0.087  1.077
A1A[A@H]2[A@@H]3AA[A@H]2[A@H]1A3
 -2.021  0.403 -0.160
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  0.700 -0.933 -0.602
  1.958 -0.321 -0.199
  1.618  0.772  0.672
  0.100  0.657  0.954
 -0.639  1.112 -0.356
  0.026  0.185 -1.456
A1AAA2=A(A1)[AH+]a1aaaaa1[AH+]A2
 -3.258 -1.294 -0.651
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  3.248 -1.317 -0.614
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  2.876  1.028 -0.253
  1.628  0.740  0.275
  0.754  1.796  0.691
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A1=A[A@@H]2Aa3aaaaa3A[A@@H]2A=A1
  3.529 -0.334 -0.352
  2.965 -0.730  0.804
  1.512 -0.381  1.044
  0.487 -1.548  0.096
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  1.255  1.028  0.489
  1.646  1.064 -0.963
  2.735  0.402 -1.352
A1A[A@H]2A[A@@H]3A=A[A@@]2(A1)A3
  2.347  0.176  0.224
  1.774 -0.995 -0.155
  0.415 -0.719 -0.732
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  0.059  0.641 -0.026
  1.399  1.303  0.060
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A1AA[A@]23AAA[A@H](AA2)[A@@H]3A1
 -2.633  0.572 -0.501
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  1.074 -1.412 -0.534
  2.337 -0.814 -0.227
  2.339  0.659 -0.645
  1.092  1.338 -0.046
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A1AA2Aa3[aH]a4aaaaa4a3A[A@@H]2A1
  4.194  0.521 -0.542
  3.598 -0.679 -0.580
  2.444 -0.689  0.091
  1.455 -1.765  0.231
  0.094 -1.107  0.128
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  0.999  1.272  0.136
  2.279  0.648  0.702
  3.486  1.406  0.189
a1aaa2Aa3aaa4Aa5aaaaa5Aa4a3Aa2a1
 -5.021 -2.004 -0.001
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 -1.321  1.572 -0.000
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  0.813  2.710 -0.000
  1.475  1.498 -0.000
  2.831  1.472 -0.001
  3.508  0.296 -0.000
  4.895  0.296 -0.000
  5.587 -0.902  0.001
  4.901 -2.103  0.001
  3.518 -2.112 -0.000
  2.819 -0.915 -0.000
  1.418 -0.917 -0.000
  0.745  0.296 -0.000
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 -2.899 -0.878 -0.000
 -3.639 -2.058 -0.001
a1aaa2AA[A@H]3AAa4aaaaa4A3=Aa2a1
 -3.843 -1.866  0.856
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 -2.697  0.298 -0.462
 -2.161  1.887 -0.997
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  0.323  1.675  0.202
  1.427  2.175  1.118
  2.692  1.788  0.570
  2.865  0.520  0.124
  4.154  0.029 -0.049
  4.350 -1.251 -0.528
  3.272 -2.066 -0.844
  1.982 -1.600 -0.674
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  0.402  0.217  0.018
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A1A[A@@H]2AA3AA=AA=A3[A@H](A1)A2
 -1.655 -0.489 -1.409
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  0.608  0.801  0.098
  1.765  1.314 -0.389
  2.922  0.526 -0.459
  2.854 -0.788 -0.097
  1.623 -1.313  0.311
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A1AAA2(AA1)Aa1aaaaa1A1AAA[A@H]21
  3.701 -0.969 -0.697
  3.523 -0.957  0.633
  2.322 -0.729  1.185
  1.102 -0.471  0.349
  1.438 -0.515 -1.114
  2.685 -0.754 -1.546
  0.033 -1.526  0.662
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 -3.677 -1.577  0.024
 -3.936 -0.277 -0.368
 -2.902  0.632 -0.455
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  0.487  3.243  0.216
  1.469  2.061  0.452
  0.505  0.888  0.705
a1aaa2aa3a(aa2a1)a1aaaa2aaaa3a12
  4.959 -0.768  0.003
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  3.838  1.362  0.008
  2.619  0.729 -0.000
  1.407  1.479 -0.003
  0.172  0.754 -0.005
  0.216 -0.670 -0.006
  1.368 -1.304 -0.008
  2.551 -0.678 -0.004
  3.745 -1.422 -0.003
 -1.179 -1.167 -0.002
 -1.841 -2.385  0.001
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 -4.009  1.227  0.004
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A1[AH2+]Aa2a(A1)a1aaaaa1a1aaaa21
 -3.180 -1.477  0.376
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  1.426 -0.103 -0.008
  1.011  1.245  0.003
  1.681  2.415  0.003
  0.842  3.456  0.016
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 -0.351  1.531  0.018
a1aaa2A3a4aaaaa4A(a2a1)a1aaaaa31
  1.675  3.361 -0.692
  1.675  3.362  0.691
  1.141  2.290  1.395
  0.618  1.239  0.697
  0.002 -0.000  1.345
 -1.380 -0.085  0.697
 -2.555 -0.157  1.397
 -3.755 -0.231  0.691
 -3.755 -0.231 -0.690
 -2.556 -0.156 -1.397
 -1.380 -0.084 -0.696
  0.001 -0.000 -1.345
  0.618  1.239 -0.697
  1.141  2.290 -1.395
  0.766 -1.154 -0.697
  1.414 -2.133 -1.395
  2.072 -3.133 -0.691
  2.076 -3.130  0.691
  1.415 -2.132  1.395
  0.766 -1.154  0.697
a1aaa2a(a1)AA[A@]12A=AAa2aaaaa12
 -3.656  0.381 -1.281
 -2.684 -0.257 -2.025
 -1.454 -0.596 -1.470
 -1.253 -0.267 -0.147
 -2.231  0.380  0.619
 -3.461  0.715  0.051
 -1.772  0.591  1.907
 -0.518  0.123  2.080
 -0.079 -0.474  0.759
  0.217 -1.935  0.929
  1.295 -2.505  0.338
  2.140 -1.794 -0.432
  2.183 -0.443 -0.325
  3.298  0.242 -0.788
  3.356  1.624 -0.686
  2.295  2.321 -0.120
  1.187  1.637  0.340
  1.130  0.257  0.245
A1A=AA2=A(A1)Aa1a(aaa3aaaaa13)A2
 -4.284 -1.266 -0.298
 -4.546  0.072 -0.335
 -3.598  0.962 -0.141
 -2.336  0.590  0.115
 -2.019 -0.753  0.163
 -3.030 -1.701 -0.051
 -0.613 -1.202  0.442
  0.354 -0.069  0.226
 -0.077  1.224  0.175
  0.836  2.271 -0.025
  2.165  2.030 -0.170
  2.642  0.709 -0.120
  4.010  0.420 -0.262
  4.433 -0.873 -0.212
  3.530 -1.917 -0.021
  2.199 -1.675  0.123
  1.724 -0.352  0.078
 -1.391  1.529  0.318
a1aaa2AAA3=A(A=a4[aH]aaa4A3)a2a1
 -3.247 -1.990 -0.193
 -4.172 -0.980  0.019
 -3.756  0.324  0.208
 -2.406  0.628  0.187
 -1.971  1.900  0.373
 -0.793  2.307 -0.326
  0.284  1.272 -0.181
 -0.030 -0.033 -0.050
  0.932 -0.981  0.068
  2.222 -0.727  0.072
  3.316 -1.545  0.182
  4.444 -0.761  0.129
  4.097  0.478 -0.006
  2.704  0.544 -0.047
  1.748  1.653 -0.184
 -1.471 -0.392 -0.029
 -1.895 -1.701 -0.218
A1=AAA2=A(A1)AA1=A(A2)Aa2aaaaa12
  4.213  1.147 -0.226
  4.521 -0.132 -0.288
  3.578 -1.074 -0.141
  2.234 -0.696  0.082
  1.929  0.626  0.139
  2.933  1.551 -0.013
  0.639  1.077  0.344
 -0.398  0.184  0.195
 -0.180 -1.170  0.143
  1.195 -1.775  0.250
 -1.412 -1.843 -0.017
 -2.476 -0.816 -0.069
 -3.846 -0.917 -0.213
 -4.571  0.280 -0.221
 -3.953  1.502 -0.092
 -2.568  1.618  0.055
 -1.836  0.442  0.065
a1aaa2Aa3aaaa4[aH]a[a+](a2a1)a34
  3.637 -0.793 -0.105
  3.852  0.569  0.047
  2.786  1.438  0.106
  1.481  0.947  0.011
  0.338  1.890  0.074
 -1.003  1.297 -0.031
 -2.202  2.018  0.006
 -3.407  1.317 -0.108
 -3.450 -0.054 -0.255
 -2.262 -0.791 -0.294
 -1.556 -2.543  0.409
 -0.580 -2.180 -0.387
 -0.117 -0.949  0.103
  1.265 -0.433 -0.143
  2.357 -1.292 -0.205
 -1.137 -0.434  0.767
A1A[A@H]2Aa3aa4AAAa4aa3A[A@H]2A1
  4.019 -0.318  0.926
  3.805 -0.995 -0.215
  2.531 -0.463 -0.883
  1.397 -1.299 -0.291
  0.083 -0.582 -0.215
 -1.056 -1.383 -0.087
 -2.287 -0.756  0.011
 -3.527 -1.277  0.144
 -4.356 -0.188  0.599
 -3.686  0.992  0.107
 -2.385  0.644 -0.016
 -1.254  1.430 -0.153
 -0.018  0.788 -0.261
  1.188  1.668 -0.438
  2.494  0.967 -0.319
  3.051  0.768  1.091
a1aaa2a(a1)A[A@@H]1AAAa3aaaa2a13
  4.012  0.623 -0.057
  3.806 -0.725 -0.304
  2.515 -1.244 -0.293
  1.435 -0.401 -0.042
  1.656  0.951  0.225
  2.939  1.456  0.209
  0.486  1.848  0.534
 -0.727  1.431 -0.293
 -1.899  2.207  0.129
 -3.203  1.829 -0.425
 -3.525  0.387 -0.079
 -2.317 -0.499 -0.006
 -2.537 -1.864  0.155
 -1.480 -2.755  0.219
 -0.179 -2.290  0.133
  0.049 -0.925 -0.012
 -1.024 -0.035 -0.097
a1aaa2aa3aaa4aaaa5aaa(a2a1)a3a45
  4.332  1.225 -0.001
  4.752 -0.101  0.000
  3.847 -1.120  0.000
  2.474 -0.835  0.000
  1.493 -1.920  0.000
  0.120 -1.622  0.000
 -0.847 -2.654  0.000
 -2.170 -2.369 -0.001
 -2.636 -0.987 -0.001
 -3.997 -0.675  0.003
 -4.408  0.646 -0.002
 -3.498  1.683 -0.001
 -2.124  1.411  0.000
 -1.163  2.446  0.001
  0.164  2.158  0.000
  0.618  0.826  0.001
  2.048  0.514  0.000
  3.004  1.537 -0.001
 -0.316 -0.228  0.000
 -1.693  0.066  0.000
A1AAAa2aaaaa2AAAAAAAa2aaaaa2AAA1
  0.039 -2.537  0.098
  1.250 -2.603  0.854
  2.447 -2.553 -0.098
  2.615 -1.219 -0.582
  3.795 -0.606 -0.297
  4.993 -1.223 -0.622
  6.192 -0.602 -0.327
  6.200  0.640  0.281
  5.009  1.264  0.602
  3.803  0.644  0.314
  2.630  1.257  0.629
  2.380  2.526  0.020
  1.143  2.426 -0.875
 -0.033  2.546 -0.074
 -1.246  2.608 -0.826
 -2.440  2.538  0.128
 -2.609  1.193  0.580
 -3.794  0.591  0.289
 -4.987  1.219  0.608
 -6.191  0.609  0.308
 -6.208 -0.627 -0.310
 -5.021 -1.260 -0.630
 -3.811 -0.654 -0.331
 -2.643 -1.276 -0.645
 -2.375 -2.518  0.009
 -1.136 -2.371  0.894
A1A[A@@H]2A[AH+]a3aaaaa3[A@H]2A1
  3.151 -1.162 -0.305
  3.102  0.381 -0.122
  1.617  0.697 -0.314
  1.096  1.988  0.293
 -0.393  2.079 -0.004
 -1.100  0.847  0.027
 -2.473  0.932 -0.193
 -3.245 -0.205 -0.233
 -2.652 -1.459 -0.057
 -1.277 -1.547  0.178
 -0.510 -0.408  0.220
  0.953 -0.460  0.481
  1.730 -1.686  0.029
A1AAA2=A(A1)a1a(=AA2)aaa2aaaaa12
  2.510 -2.005 -1.045
  3.710 -1.695 -0.144
  3.600 -0.266  0.321
  2.386  0.427  0.256
  1.203 -0.207  0.060
  1.231 -1.684 -0.263
  0.003  0.453  0.085
 -0.070  1.832 -0.009
  1.058  2.627  0.154
  2.381  1.935  0.400
 -1.217  2.468 -0.301
 -2.361  1.834 -0.434
 -2.389  0.382 -0.197
 -3.572 -0.346 -0.307
 -3.577 -1.685  0.023
 -2.441 -2.269  0.557
 -1.260 -1.556  0.655
 -1.193 -0.253  0.188
A1AA[a+]2a(=[A+]1)[aH+]a1aaaaa21
  3.408 -0.117 -0.196
  2.932  1.133  0.544
  1.600  1.608 -0.056
  0.657  0.403 -0.406
  1.129 -0.849 -0.078
  2.411 -1.239 -0.121
  0.051 -1.617  0.311
 -1.098 -0.902 -0.022
 -2.443 -1.247  0.013
 -3.362 -0.207  0.029
 -2.964  1.115  0.017
 -1.624  1.476 -0.011
 -0.691  0.446 -0.028
a1aaa2AA[A@@H]3Aa4aaaaa4A3=Aa2a1
 -3.820  1.898 -0.597
 -4.579  0.903  0.004
 -3.972 -0.229  0.492
 -2.579 -0.401  0.389
 -2.003 -2.041  0.643
 -0.720 -2.345 -0.586
  0.456 -1.420 -0.407
  1.739 -1.832 -0.646
  2.672 -0.777 -0.268
  4.066 -0.721 -0.300
  4.658  0.448  0.165
  3.916  1.510  0.640
  2.524  1.479  0.672
  1.916  0.325  0.202
  0.492 -0.039  0.041
 -0.502  0.774  0.166
 -1.816  0.679 -0.011
 -2.452  1.797 -0.601
a1aaa2a(a1)Aa1a3a2aaaa3a2aaaaa12
 -4.313  1.647 -0.002
 -4.581  0.286 -0.012
 -3.548 -0.632 -0.005
 -2.233 -0.192 -0.000
 -1.944  1.194  0.005
 -3.002  2.110  0.003
 -0.549  1.660  0.009
  0.469  0.768  0.006
  0.177 -0.564  0.004
 -1.091 -1.126  0.001
 -1.206 -2.447  0.001
 -0.135 -3.224  0.001
  1.157 -2.722  0.001
  1.333 -1.341  0.002
  2.441 -0.374 -0.000
  3.827 -0.500 -0.004
  4.622  0.626 -0.006
  4.047  1.887 -0.005
  2.675  2.029 -0.001
  1.855  0.908  0.002
a1aaa2A=A[A@]3(Aa2a1)Aa1aaaaa1A3
  3.645 -1.880  0.424
  4.393 -0.969 -0.301
  3.873  0.273 -0.608
  2.590  0.604 -0.185
  1.998  1.925 -0.490
  0.680  2.067 -0.346
 -0.151  0.900  0.101
  0.581  0.023  0.947
  1.833 -0.321  0.547
  2.368 -1.560  0.849
 -0.683  0.131 -1.128
 -2.072 -0.258 -0.699
 -2.939 -1.186 -1.242
 -4.170 -1.343 -0.616
 -4.511 -0.603  0.499
 -3.648  0.332  1.048
 -2.409  0.501  0.427
 -1.379  1.367  0.774
a1aaa2[aH]a3a(aaa4[a+]aaa34)a2a1
 -3.931 -0.841 -0.002
 -4.146  0.528 -0.000
 -3.077  1.400 -0.000
 -1.779  0.904 -0.000
 -0.532  1.514 -0.000
  0.420  0.541  0.008
 -0.185 -0.680 -0.001
  0.557 -1.826 -0.001
  1.856 -1.835 -0.000
  2.560 -0.679  0.001
  3.846 -0.361  0.001
  4.008  0.962 -0.005
  2.801  1.598 -0.003
  1.816  0.589  0.004
 -1.564 -0.475 -0.001
 -2.646 -1.344 -0.001
a1aaa2AA[A@@]3(AAa4aaaaa34)Aa2a1
 -3.560  1.083 -1.158
 -3.956  1.033  0.169
 -3.222  0.319  1.093
 -2.074 -0.356  0.684
 -1.258 -1.139  1.629
 -0.028 -1.549  1.257
  0.539 -1.168 -0.036
  1.504 -2.264 -0.518
  2.851 -1.585 -0.646
  2.687 -0.185 -0.264
  3.658  0.831 -0.226
  3.240  2.087  0.177
  1.928  2.338  0.526
  0.956  1.345  0.493
  1.355  0.081  0.094
 -0.521 -0.984 -1.033
 -1.674 -0.301 -0.663
 -2.426  0.416 -1.578
A1AAA2=AA3=AAAA[A@@H]3A[A@@H]2A1
  3.675 -0.753  0.151
  3.509  0.686  0.652
  2.495  1.396 -0.233
  1.183  0.647 -0.231
  0.043  1.379 -0.436
 -1.193  0.739 -0.288
 -2.199  1.389  0.249
 -3.560  0.790  0.459
 -3.415 -0.715  0.716
 -2.598 -1.295 -0.416
 -1.256 -0.692 -0.736
 -0.153 -1.462 -0.001
  1.145 -0.688 -0.034
  2.329 -1.424  0.150
a1aaa2aaa3Aa4aaa5aaaaa5a4Aa3a2a1
  4.072 -2.398  0.059
  5.173 -1.582  0.317
  5.043 -0.230  0.382
  3.778  0.358  0.184
  3.609  1.746  0.243
  2.352  2.297  0.042
  1.232  1.475 -0.225
 -0.001  2.079 -0.430
 -1.238  1.470 -0.220
 -2.350  2.282  0.046
 -3.586  1.750  0.245
 -3.772  0.360  0.184
 -5.038 -0.217  0.382
 -5.180 -1.569  0.315
 -4.085 -2.393  0.060
 -2.845 -1.870 -0.141
 -2.659 -0.478 -0.080
 -1.388  0.097 -0.278
  0.001 -0.938 -0.593
  1.387  0.103 -0.279
  2.658 -0.473 -0.079
  2.834 -1.866 -0.137
A1AA[A@H]2[A@@H](A1)AAA1=A2AAAA1
  3.442  0.161  0.419
  2.733  1.502  0.627
  1.231  1.258  0.774
  0.683  0.603 -0.498
  1.417 -0.701 -0.774
  2.923 -0.486 -0.851
  1.082 -1.668  0.367
 -0.387 -2.041  0.229
 -1.268 -0.820  0.040
 -0.800  0.345 -0.285
 -1.666  1.577 -0.464
 -3.126  1.209 -0.429
 -3.522  0.162  0.596
 -2.743 -1.101  0.250
A1A[A@@H]2A[A@H]1[A@H]1A[A@@H]21
  1.551 -0.773 -0.472
  1.550  0.773 -0.474
  0.279  1.167  0.338
  0.232  0.002  1.388
  0.281 -1.165  0.339
 -0.912 -0.773 -0.586
 -2.068 -0.001  0.054
 -0.913  0.771 -0.587
A1=A[A@@H]2[A@@H](A1)AAa1aaaaa21
  2.997 -1.207  0.247
  1.775 -1.625 -0.063
  0.953 -0.447 -0.440
  1.614  0.701  0.379
  3.074  0.316  0.130
  1.138  1.988 -0.272
 -0.323  2.032 -0.046
 -1.090  0.860 -0.026
 -2.462  0.948  0.174
 -3.236 -0.193  0.212
 -2.649 -1.435  0.052
 -1.285 -1.534 -0.153
 -0.505 -0.399 -0.200
A1AAa2a(A1)aa1aaa3aaaa4aaa2a1a34
  4.743 -0.072  0.421
  4.370  1.168 -0.400
  2.981  1.630  0.032
  2.004  0.483  0.001
  2.406 -0.835 -0.015
  3.861 -1.232 -0.033
  1.474 -1.866 -0.025
  0.107 -1.594 -0.020
 -0.865 -2.625 -0.030
 -2.185 -2.334 -0.024
 -2.634 -0.991 -0.007
 -3.993 -0.668  0.002
 -4.391  0.655  0.019
 -3.473  1.687  0.026
 -2.104  1.407  0.017
 -1.130  2.435  0.023
  0.191  2.142  0.016
  0.636  0.797  0.002
 -0.313 -0.246 -0.006
 -1.686  0.057  0.001
a1aaa2a(a1)a1AAA[A@@H]3AAAa2a13
 -3.597 -0.740  0.191
 -3.638  0.637  0.041
 -2.500  1.387 -0.111
 -1.279  0.704 -0.116
 -1.233 -0.714  0.037
 -2.408 -1.446  0.188
  0.091 -1.112  0.021
  0.685 -2.446  0.191
  2.127 -2.432 -0.325
  2.837 -1.226  0.131
  2.347  0.077 -0.366
  2.855  1.218  0.498
  2.019  2.476  0.486
  0.771  2.464 -0.387
  0.086  1.132 -0.252
  0.841  0.015 -0.220
A1=A[A@H]2[A@@H](A1)AAa1aaaaa21
  2.810  0.957  0.751
  1.576  1.379  0.619
  0.911  0.694 -0.550
  1.734 -0.594 -0.750
  3.135 -0.074 -0.313
  1.302 -1.652  0.270
 -0.128 -1.926  0.093
 -1.007 -0.849  0.033
 -2.362 -1.064  0.280
 -3.244 -0.024  0.230
 -2.779  1.262 -0.072
 -1.419  1.471 -0.320
 -0.534  0.423 -0.271
A1=AA2=Aa3a(aaa4aaaaa34)AA2=AA1
 -4.194  1.477  0.002
 -2.877  1.774 -0.001
 -1.916  0.733 -0.001
 -0.619  1.011 -0.003
  0.284  0.033 -0.004
 -0.109 -1.322 -0.001
  0.840 -2.337 -0.001
  2.193 -2.066 -0.002
  2.663 -0.681 -0.000
  4.029 -0.377  0.004
  4.432  0.928  0.007
  3.503  1.961  0.006
  2.152  1.691 -0.008
  1.716  0.365 -0.006
 -1.424 -1.649  0.001
 -2.354 -0.666  0.001
 -3.681 -0.963  0.003
 -4.634  0.080  0.004
A1[AH2+]Aa2aa3a(AAa4aaaa34)a2A1
 -3.976  0.952 -0.424
 -4.309 -0.241  0.382
 -3.454 -1.382 -0.029
 -2.033 -0.913 -0.020
 -0.549 -1.875 -0.031
  0.606 -0.594 -0.010
 -0.161  0.567  0.013
  0.586  1.845  0.040
  1.929  1.832  0.042
  2.641  0.643  0.021
  3.930  0.398  0.019
  4.109 -0.991 -0.008
  2.926 -1.553 -0.024
  1.982 -0.559 -0.006
 -1.610  0.369  0.007
 -2.622  1.509  0.027
A1AAA2=Aa3aaa4aaaaa4a3A[A@H]2A1
  4.493 -1.295 -0.143
  4.665  0.051  0.566
  3.774  1.090 -0.121
  2.341  0.612 -0.090
  1.381  1.492 -0.068
  0.051  1.214 -0.041
 -0.883  2.274 -0.022
 -2.216  2.031  0.005
 -2.698  0.709  0.017
 -4.075  0.436  0.046
 -4.507 -0.855  0.058
 -3.603 -1.915  0.049
 -2.261 -1.691  0.014
 -1.776 -0.370  0.000
 -0.406 -0.096 -0.030
  0.616 -1.211 -0.052
  2.069 -0.775 -0.085
  3.042 -1.693 -0.109
a1aaa2a(a1)a[a+]a1a2aaa2aaaaa12
 -4.561  0.090  0.370
 -4.067 -1.221  0.391
 -2.720 -1.467  0.222
 -1.853 -0.403 -0.021
 -2.362  0.918 -0.096
 -3.727  1.145  0.127
 -1.468  1.961 -0.401
 -0.180  1.745 -0.556
  0.400  0.583 -0.261
 -0.412 -0.579 -0.207
  0.169 -1.850 -0.304
  1.518 -2.007 -0.299
  2.377 -0.896 -0.122
  3.768 -1.074 -0.080
  4.586 -0.019  0.249
  4.031  1.233  0.536
  2.669  1.435  0.439
  1.826  0.407  0.016
A1AAA2=A(A1)Aa1a(aaa3aaaaa13)A2
 -4.290  1.268 -0.305
 -4.574 -0.046 -0.349
 -3.619 -0.969 -0.142
 -2.324 -0.587  0.120
 -2.017  0.737  0.166
 -3.033  1.685 -0.053
 -0.614  1.196  0.448
  0.359  0.068  0.233
 -0.071 -1.226  0.182
  0.842 -2.272 -0.024
  2.169 -2.028 -0.176
  2.645 -0.706 -0.127
  4.011 -0.416 -0.281
  4.436  0.876 -0.223
  3.535  1.919 -0.015
  2.204  1.675  0.136
  1.728  0.354  0.082
 -1.385 -1.526  0.329
A1AAa2a(A1)aa1a2a2aaaa2a2aaaa12
  4.632  0.052 -0.387
  4.016  1.184  0.439
  2.582  1.445 -0.021
  1.813  0.127 -0.008
  2.469 -1.053  0.004
  3.952 -1.269  0.003
  1.191 -2.280  0.018
 -0.214 -1.195  0.008
  0.351  0.074 -0.004
 -0.605  1.210 -0.014
 -0.430  2.517 -0.024
 -1.614  3.125 -0.029
 -2.566  2.226 -0.021
 -1.943  0.968 -0.011
 -2.436 -0.324  0.000
 -3.652 -0.812  0.002
 -3.611 -2.097  0.014
 -2.366 -2.508  0.019
 -1.573 -1.392  0.010
A1=A[A@H]2Aa3aaaaa3A[A@@H]2A=A1
  3.764  0.560 -0.075
  2.704  1.345  0.110
  1.370  0.724  0.426
  0.018  1.824 -0.090
 -1.394  0.764 -0.037
 -2.663  1.330 -0.060
 -3.784  0.524 -0.023
 -3.644 -0.850  0.038
 -2.387 -1.420  0.063
 -1.249 -0.620  0.023
 -0.000 -1.250  0.062
  1.224 -0.583 -0.370
  2.426 -1.450 -0.114
  3.619 -0.901  0.042
A1A=Aa2aa3AAA[A+]4AAAa(a34)a2A1
  3.686  0.776 -0.062
  3.958 -0.669 -0.133
  2.891 -1.548 -0.103
  1.580 -1.016 -0.015
  0.473 -1.870  0.032
 -0.798 -1.362  0.092
 -1.921 -2.361  0.151
 -3.283 -1.691  0.236
 -3.252 -0.376 -0.540
 -2.313  0.537  0.137
 -2.372  1.860 -0.513
 -1.495  2.824  0.285
 -0.044  2.378  0.190
  0.087  0.883  0.097
 -1.003  0.021  0.095
  1.382  0.373  0.034
  2.423  1.234  0.022
A1AAa2a[a+]3a(=Aa4aaaaa34)aa2A1
 -4.517 -0.258 -0.452
 -4.395  1.064  0.317
 -3.020  1.633  0.030
 -1.884  0.700  0.039
 -0.586  1.180  0.021
  0.456  0.211 -0.316
  0.181 -1.056  0.045
  1.330 -1.713  0.045
  2.360 -0.835  0.029
  3.752 -0.989  0.025
  4.558  0.113  0.006
  4.013  1.389 -0.011
  2.646  1.566 -0.007
  1.809  0.459  0.014
 -1.084 -1.514  0.061
 -2.110 -0.696  0.063
 -3.504 -1.261  0.092
A1AA2Aa3[aH]a4aaaaa4a3A[A@H]2A1
  4.245  0.459  0.568
  3.592 -0.710  0.570
  2.444 -0.684 -0.107
  1.449 -1.760 -0.251
  0.089 -1.101 -0.133
 -1.117 -1.745 -0.055
 -2.124 -0.827  0.029
 -3.508 -0.964  0.127
 -4.249  0.203  0.194
 -3.659  1.457  0.167
 -2.299  1.621  0.072
 -1.526  0.458  0.003
 -0.096  0.235 -0.098
  0.994  1.277 -0.145
  2.270  0.650 -0.719
  3.497  1.433 -0.216
A1A=A[A@H]2[A@@H](A1)Aa1aaaaa21
  2.910  0.268 -0.790
  2.416 -1.108 -0.955
  1.409 -1.518 -0.198
  0.695 -0.694  0.820
  1.195  0.755  0.914
  2.661  0.902  0.546
  0.352  1.464 -0.010
 -0.838  0.828 -0.077
 -2.062  1.315 -0.539
 -3.144  0.450 -0.503
 -3.032 -0.843 -0.033
 -1.819 -1.341  0.431
 -0.740 -0.484  0.398
A1AA[A@@H]2AAa3aaaaa3[AH+]A2=A1
 -2.982  1.323  1.000
 -3.614 -0.050  0.839
 -2.579 -1.060  0.389
 -1.780 -0.685 -0.837
 -0.639 -1.689 -1.079
  0.240 -1.709  0.114
  1.270 -0.755  0.109
  2.448 -1.131  0.763
  3.516 -0.265  0.850
  3.443  0.997  0.290
  2.292  1.383 -0.370
  1.219  0.511 -0.468
  0.075  0.933 -1.215
 -1.171  0.661 -0.589
 -1.742  1.529  0.203
A1=[A+]A[a+]2a(A1)[aH]a1aaaaa21
 -3.323  0.198 -0.141
 -3.047 -1.114 -0.147
 -1.620 -1.517  0.141
 -0.675 -0.397  0.081
 -1.066  0.866  0.063
 -2.410  1.211  0.090
  0.012  1.695  0.012
  1.130  0.897 -0.008
  2.487  1.190 -0.060
  3.363  0.116 -0.066
  2.917 -1.194 -0.023
  1.571 -1.510  0.028
  0.667 -0.441  0.036
[AH2+]1AAA2(AA1)A=AAa1a[aH]aa21
  3.344  0.146 -0.184
  2.746  0.587  1.078
  1.383 -0.034  1.304
  0.564 -0.418  0.097
  1.240 -0.331 -1.261
  2.470  0.564 -1.287
  0.104 -1.859  0.262
 -1.177 -2.257  0.140
 -2.201 -1.445 -0.184
 -1.977 -0.108 -0.083
 -2.846  0.862 -0.094
 -2.146  2.067  0.036
 -0.820  1.777  0.120
 -0.686  0.446  0.055
A1=[A+]A2([A+]=A1)[A+]=AA=[A+]2
 -2.194 -0.523  0.519
 -0.980 -0.883  0.878
  0.000  0.000 -0.003
 -0.972  0.894 -0.885
 -2.215  0.514 -0.507
  0.981  0.877  0.883
  2.194  0.515  0.524
  2.214 -0.512 -0.512
  0.970 -0.886 -0.893
a1aaa2a(a1)[AH+]Aa1a2aa2aaaaa12
 -4.377 -0.331 -0.020
 -3.733 -1.553 -0.124
 -2.352 -1.615 -0.121
 -1.618 -0.445 -0.008
 -2.269  0.797  0.123
 -3.654  0.839  0.108
 -1.542  2.016  0.321
 -0.163  2.061 -0.295
  0.536  0.783 -0.128
 -0.141 -0.421 -0.015
  0.712 -1.403  0.075
  1.964 -0.910  0.053
  3.214 -1.537  0.131
  4.322 -0.729  0.089
  4.227  0.648 -0.024
  3.006  1.296 -0.106
  1.865  0.501 -0.067
A1AAA2(AA1)Aa1aaaaa1A1=A2AAA=A1
  3.674  1.505  0.561
  3.445  0.965 -0.852
  2.596 -0.305 -0.782
  1.244  0.019 -0.139
  1.477  0.555  1.277
  2.325  1.826  1.208
  0.530  1.083 -0.971
 -0.882  1.272 -0.484
 -1.464  2.523 -0.503
 -2.778  2.682 -0.099
 -3.517  1.590  0.322
 -2.942  0.335  0.353
 -1.615  0.174 -0.032
 -0.968 -1.157  0.001
  0.414 -1.233 -0.066
  1.024 -2.497 -0.052
  0.237 -3.593  0.028
 -1.116 -3.459  0.118
 -1.693 -2.276  0.107
A1AAA2=AA3=AAAA[A@@H]3A[A@H]2A1
  3.676  0.753 -0.143
  3.512 -0.686 -0.647
  2.494 -1.398  0.232
  1.182 -0.647  0.227
  0.041 -1.380  0.429
 -1.195 -0.738  0.286
 -2.203 -1.389 -0.246
 -3.565 -0.790 -0.449
 -3.420  0.714 -0.712
 -2.597  1.298  0.415
 -1.255  0.694  0.730
 -0.152  1.461 -0.006
  1.145  0.688  0.031
  2.331  1.424 -0.147
a1aaa2aa3[aH]a4aaaaa4a3[a+]a2a1
 -4.263  1.131  0.000
 -4.538 -0.236  0.001
 -3.532 -1.152  0.001
 -2.195 -0.716  0.000
 -1.132 -1.634  0.000
  0.159 -1.139  0.000
  1.394 -1.766  0.001
  2.409 -0.825 -0.005
  3.795 -0.946  0.001
  4.587  0.182  0.001
  4.014  1.445  0.001
  2.643  1.586  0.000
  1.832  0.453  0.000
  0.368  0.258  0.000
 -0.648  1.103 -0.001
 -1.912  0.675 -0.001
 -2.983  1.589  0.000
A1AA[A@@H]2A=Aa3aaaaa3[A@@H]2A1
  2.770 -1.354  0.775
  3.421 -0.052  0.304
  2.823  0.357 -1.028
  1.315  0.552 -0.903
  1.015  1.679 -0.024
 -0.211  1.809  0.537
 -1.236  0.795  0.244
 -2.595  1.065  0.414
 -3.522  0.082  0.135
 -3.108 -1.164 -0.303
 -1.761 -1.437 -0.481
 -0.825 -0.466 -0.210
  0.649 -0.726 -0.398
  1.266 -1.135  0.943
A1A[A@@H]2A[A@H]3A=A[A@]2(A1)A3
 -2.346 -0.182 -0.226
 -1.778  1.004  0.158
 -0.417  0.719  0.729
  0.712  1.618  0.192
  1.557  0.604 -0.646
  2.132 -0.418  0.341
  1.123 -1.204  0.734
 -0.058 -0.642  0.027
 -1.396 -1.307 -0.059
  0.473 -0.192 -1.249
a1aaa2AA[A@]3(AAa4aaaaa34)Aa2a1
 -3.410 -1.094 -1.255
 -3.840 -1.098  0.060
 -3.154 -0.376  1.016
 -2.028  0.358  0.648
 -1.263  1.127  1.652
 -0.050  1.613  1.327
  0.590  1.260  0.064
  1.682  2.303 -0.267
  2.780  1.442 -0.935
  2.580  0.057 -0.389
  3.455 -1.018 -0.407
  3.018 -2.200  0.175
  1.767 -2.304  0.747
  0.887 -1.231  0.767
  1.315 -0.049  0.182
 -0.419  1.207 -1.078
 -1.608  0.371 -0.683
 -2.296 -0.361 -1.627
A1AA=A2Aa3aaa4aaaaa4a3A[A@H]2A1
 -4.002  1.472 -0.631
 -4.601  0.061 -0.572
 -3.492 -0.942 -0.429
 -2.362 -0.697  0.174
 -1.387 -1.701  0.261
 -0.044 -1.316  0.138
  0.931 -2.322  0.043
  2.249 -2.016 -0.067
  2.652 -0.669 -0.086
  4.009 -0.318 -0.196
  4.366  0.995 -0.204
  3.406  2.001 -0.104
  2.083  1.698  0.001
  1.676  0.352  0.009
  0.313  0.011  0.108
 -0.702  1.121  0.176
 -2.006  0.626  0.805
 -3.096  1.636  0.568
A1AAa2aa3a(aa4AAA=Aa34)[a+]a2A1
  4.586 -0.211 -0.406
  4.296  0.976  0.341
  3.066  1.591 -0.039
  1.947  0.582 -0.013
  0.645  1.040 -0.019
 -0.417  0.108  0.000
 -0.052 -1.252  0.023
 -1.603 -2.116  0.039
 -2.701 -0.725  0.017
 -4.094 -0.584  0.017
 -4.608  0.669  0.002
 -3.763  1.732 -0.022
 -2.473  1.609 -0.022
 -1.863  0.388 -0.002
  1.219 -1.722  0.032
  2.203 -0.778  0.014
  3.615 -1.309  0.032
a1aaa2AA3AAa4aaaaa4[A@@H]3Aa2a1
 -4.286 -1.395 -0.152
 -4.691 -0.085  0.036
 -3.746  0.934  0.107
 -2.389  0.620 -0.004
 -1.355  1.664  0.092
 -0.058  1.318  0.281
  0.931  2.391  0.280
  2.180  2.026 -0.494
  2.628  0.621 -0.212
  3.964  0.306 -0.430
  4.433 -0.973 -0.193
  3.555 -1.951  0.268
  2.228 -1.632  0.483
  1.762 -0.344  0.245
  0.306 -0.069  0.508
 -0.531 -1.020 -0.349
 -1.994 -0.708 -0.199
 -2.941 -1.705 -0.267
A1AAA2(A1)[A+]=A[A@H]1A[A@@H]21
 -2.258 -0.515  0.769
 -2.435  0.469 -0.405
 -1.176  0.436 -1.113
 -0.226 -0.027 -0.139
 -0.914 -1.025  0.631
  0.231  1.075  0.715
  1.515  1.228  0.637
  2.158  0.239 -0.302
  2.100 -1.252  0.035
  1.001 -0.632 -0.831
A1AA=A2Aa3aaaaa3[AH+]A[A@@H]2A1
  3.380 -0.031 -1.165
  3.199 -1.420 -0.543
  1.853 -1.515  0.107
  1.189 -0.498  0.604
 -0.041 -0.766  1.216
 -1.224 -0.517  0.510
 -2.098 -1.535  0.177
 -3.273 -1.241 -0.492
 -3.576  0.066 -0.827
 -2.704  1.090 -0.502
 -1.524  0.805  0.158
 -0.613  1.856  0.509
  0.707  1.803 -0.205
  1.688  0.917  0.563
  3.038  0.990 -0.103
A1[AH2+]Aa2aa3a(aaa4aaaa34)a2A1
  3.964  0.962  0.428
  4.318 -0.223 -0.379
  3.478 -1.376  0.025
  2.050 -0.928  0.017
  0.583 -1.921  0.034
 -0.618 -0.616  0.007
  0.157  0.546 -0.015
 -0.599  1.815 -0.040
 -1.914  1.793 -0.041
 -2.614  0.652 -0.020
 -3.915  0.393 -0.017
 -4.118 -0.875  0.007
 -3.001 -1.517  0.021
 -1.976 -0.559  0.004
  1.605  0.347 -0.008
  2.605  1.500 -0.028
A1=A[A@@H]2[A@H](A1)AAa1aaaaa21
  2.794  0.970 -0.761
  1.560  1.387 -0.614
  0.909  0.692  0.558
  1.743 -0.589  0.750
  3.136 -0.058  0.300
  1.311 -1.651 -0.265
 -0.116 -1.935 -0.077
 -0.997 -0.854 -0.040
 -2.345 -1.070 -0.296
 -3.238 -0.020 -0.238
 -2.782  1.253  0.077
 -1.437  1.466  0.332
 -0.533  0.414  0.275
A1AAA2(AA1)Aa1aaaaa1A1=A2AA=AA1
 -3.656 -1.544  0.567
 -3.431 -1.004 -0.847
 -2.591  0.273 -0.779
 -1.237 -0.042 -0.136
 -1.466 -0.577  1.281
 -2.305 -1.854  1.214
 -0.518 -1.104 -0.966
  0.902 -1.268 -0.494
  1.510 -2.506 -0.527
  2.823 -2.644 -0.111
  3.536 -1.545  0.333
  2.939 -0.301  0.371
  1.614 -0.158 -0.036
  0.941  1.154  0.021
 -0.416  1.217 -0.065
 -1.040  2.485 -0.084
 -0.288  3.592  0.010
  1.023  3.517  0.116
  1.664  2.315  0.129
A1=A[A@@H]2Aa3aaaaa3A[A@H]2A=A1
 -3.763 -0.570  0.082
 -2.698 -1.348 -0.099
 -1.370 -0.720 -0.426
 -0.018 -1.822  0.086
  1.395 -0.764  0.036
  2.663 -1.331  0.054
  3.785 -0.527  0.018
  3.646  0.848 -0.035
  2.390  1.419 -0.054
  1.251  0.619 -0.022
  0.003  1.252 -0.058
 -1.229  0.594  0.361
 -2.431  1.458  0.093
 -3.628  0.892 -0.041
A1AAa2a(A1)[aH]a1[AH+]AAA[a+]21
  3.348  0.190  0.039
  2.987 -1.104  0.013
  1.685 -1.460 -0.018
  0.671 -0.406 -0.031
  1.097  0.916 -0.009
  2.446  1.187  0.023
 -0.027  1.689 -0.025
 -1.100  0.851 -0.058
 -2.466  1.110  0.258
 -3.402  0.124 -0.405
 -2.977 -1.135  0.362
 -1.578 -1.562 -0.094
 -0.685 -0.398 -0.061
A1=AAa2a(A1)aaa1a2[aH]a2aaaaa12
 -4.494  0.406 -0.002
 -3.843  1.578  0.000
 -2.369  1.623  0.001
 -1.597  0.367  0.000
 -2.278 -0.863 -0.001
 -3.755 -0.870 -0.002
 -1.563 -2.059  0.004
 -0.180 -2.042 -0.001
  0.508 -0.834  0.000
 -0.197  0.388  0.001
  0.715  1.416  0.001
  2.008  0.915  0.001
  3.252  1.537  0.000
  4.405  0.781 -0.001
  4.338 -0.608 -0.001
  3.110 -1.244 -0.001
  1.940 -0.487  0.000
a1aaa2a(a1)AAAa1a2[aH]a2aaaaa12
  4.331  0.788 -0.171
  3.509  1.866 -0.450
  2.141  1.725 -0.370
  1.576  0.497 -0.005
  2.405 -0.579  0.315
  3.788 -0.421  0.206
  1.937 -1.798  0.771
  0.893 -2.506  0.340
  0.011 -2.017 -0.782
 -0.600 -0.709 -0.345
  0.102  0.393  0.018
 -0.774  1.395  0.387
 -2.060  0.954  0.250
 -3.286  1.573  0.483
 -4.424  0.823  0.237
 -4.365 -0.484 -0.220
 -3.171 -1.122 -0.454
 -2.005 -0.385 -0.218
a1aaa2A=a3a4aa[aH]a4aa[a+]3a2a1
  3.960 -0.799 -0.036
  4.138  0.577 -0.019
  3.061  1.418 -0.007
  1.765  0.891 -0.013
  0.534  1.458 -0.004
 -0.387  0.517 -0.015
 -1.848  0.547 -0.014
 -2.858  1.601 -0.001
 -4.059  0.984 -0.008
 -3.875 -0.376 -0.019
 -2.540 -0.669 -0.029
 -1.845 -1.818 -0.043
 -0.546 -1.847 -0.044
  0.217 -0.643  0.315
  1.585 -0.504 -0.029
  2.692 -1.341 -0.041
A1AAA2=Aa3aaaaa3[AH+]A[A@@H]2A1
 -3.968  0.169 -0.404
 -3.616 -0.980  0.546
 -2.318 -1.621  0.056
 -1.206 -0.578  0.059
 -0.035 -1.032  0.326
  1.227 -0.630  0.136
  2.212 -1.556 -0.231
  3.520 -1.159 -0.399
  3.886  0.162 -0.208
  2.930  1.099  0.142
  1.613  0.721  0.301
  0.618  1.675  0.658
 -0.505  1.833 -0.302
 -1.542  0.763 -0.229
 -2.821  1.134 -0.448
A1AAa2aa3a(a2A1)a1aaaa1a1aaaa31
  4.039 -1.125 -0.430
  4.560 -0.027  0.324
  3.956  1.234 -0.007
  2.471  1.046 -0.006
  1.195  2.272 -0.015
 -0.211  1.187 -0.004
  0.354 -0.084  0.005
  1.813 -0.136  0.004
  2.607 -1.439  0.013
 -0.606 -1.217  0.016
 -0.436 -2.524  0.026
 -1.622 -3.127  0.033
 -2.571 -2.224  0.027
 -1.943 -0.969  0.016
 -2.430  0.323  0.007
 -3.647  0.816  0.006
 -3.597  2.101 -0.005
 -2.355  2.501 -0.011
 -1.568  1.385 -0.004
A1AA[A@H]2[A@H](A1)AAA1=A2AAAA1
 -3.500  0.444 -0.559
 -2.842  1.635  0.125
 -1.332  1.617 -0.117
 -0.741  0.340  0.477
 -1.404 -0.879 -0.128
 -2.915 -0.891 -0.095
 -0.769 -2.129  0.480
  0.677 -2.189 -0.006
  1.365 -0.841 -0.011
  0.753  0.287  0.192
  1.452  1.627  0.175
  2.954  1.461  0.385
  3.446  0.435 -0.644
  2.857 -0.918 -0.274
A1AAA2=A(A1)AA1=A(A2)Aa2aaaaa12
 -4.203 -1.166 -0.223
 -4.523  0.140 -0.285
 -3.574  1.083 -0.137
 -2.235  0.700  0.081
 -1.931 -0.625  0.142
 -2.934 -1.556 -0.016
 -0.642 -1.075  0.335
  0.396 -0.183  0.190
  0.180  1.171  0.141
 -1.194  1.778  0.250
  1.412  1.843 -0.020
  2.476  0.816 -0.070
  3.846  0.915 -0.212
  4.570 -0.282 -0.217
  3.952 -1.503 -0.086
  2.566 -1.619  0.057
  1.835 -0.442  0.063
A1A[A@H]2A[AH+]a3aaaaa3[A@H]2A1
  2.255  1.224  1.029
  2.226 -0.320  0.982
  1.942 -0.588 -0.516
  1.239 -1.923 -0.699
  0.016 -1.996  0.166
 -0.838 -0.852  0.064
 -2.155 -1.004  0.483
 -3.025  0.066  0.425
 -2.581  1.286 -0.053
 -1.274  1.437 -0.468
 -0.390  0.367 -0.412
  1.025  0.592 -0.874
  1.554  1.706 -0.125
A1AA[A@@H]2[A@@H](A1)Aa1aaaaa21
  3.497  0.119  0.283
  3.027 -1.265 -0.155
  1.567 -1.528  0.253
  0.734 -0.416 -0.342
  1.179  0.911  0.331
  2.556  1.227 -0.227
  0.030  1.822 -0.103
 -1.176  0.890 -0.059
 -2.526  1.168  0.076
 -3.450  0.135  0.128
 -3.020 -1.175  0.053
 -1.674 -1.455 -0.082
 -0.746 -0.433 -0.156
a1aaa2AA[A@H]3Aa4aaaaa4A3=Aa2a1
  4.148  1.281 -0.249
  4.530 -0.036 -0.045
  3.603 -1.017  0.262
  2.262 -0.640  0.390
  1.022 -1.856  0.655
  0.087 -1.807 -0.955
 -0.052 -0.175 -1.172
 -1.403 -0.107 -1.882
 -2.425  0.037 -0.850
 -3.817 -0.047 -0.974
 -4.564  0.016  0.191
 -3.969  0.158  1.432
 -2.598  0.272  1.583
 -1.810  0.235  0.424
 -0.410  0.394  0.230
  0.642  0.979  0.752
  1.925  0.659  0.289
  2.821  1.654 -0.089
a1aaa2AAa3a4A[AH2+]AAa4aaa3a2a1
  4.130  1.159 -0.329
  4.603 -0.095  0.022
  3.715 -1.130  0.231
  2.348 -0.894  0.113
  1.385 -2.003  0.103
  0.079 -1.744 -0.048
 -0.427 -0.492  0.007
 -1.808 -0.344 -0.034
 -2.673 -1.569 -0.203
 -4.052 -1.243  0.207
 -4.497 -0.016 -0.483
 -3.724  1.078  0.015
 -2.377  0.910  0.077
 -1.559  2.015  0.283
 -0.184  1.879  0.325
  0.407  0.641  0.108
  1.860  0.429 -0.026
  2.773  1.415 -0.372
a1aaa2[A@@H]3AA[A@@H](A=A3)a2a1
  2.721 -0.675  0.026
  2.706  0.708 -0.017
  1.500  1.400 -0.047
  0.332  0.690 -0.034
 -1.057  1.301 -0.074
 -1.773  0.839  1.218
 -1.734 -0.681  1.234
 -1.034 -1.336  0.036
 -1.761 -0.740 -1.176
 -1.774  0.588 -1.223
  0.348 -0.703  0.014
  1.527 -1.390  0.043
A1A[A@H]2[AH2+][AH2+]A[A@@H]2A1
 -2.102  0.027 -0.077
 -1.342  1.162  0.040
  0.028  0.734 -0.227
  1.311  1.129  0.158
  2.158 -0.008 -0.135
  1.308 -1.225 -0.100
 -0.011 -0.707  0.418
 -1.348 -1.115 -0.077
A1AAA2=A(A1)a1a(AA2)aaa2aaaaa12
 -2.686 -2.045  0.966
 -3.808 -1.657 -0.005
 -3.655 -0.201 -0.356
 -2.400  0.422 -0.328
 -1.263 -0.271 -0.038
 -1.344 -1.739  0.294
 -0.013  0.395 -0.014
 -0.001  1.793  0.150
 -1.215  2.468  0.172
 -2.319  1.904 -0.618
  1.200  2.487  0.284
  2.393  1.842  0.274
  2.460  0.444  0.106
  3.642 -0.178  0.121
  3.743 -1.463 -0.117
  2.622 -2.237 -0.392
  1.378 -1.663 -0.387
  1.268 -0.296 -0.105
a1aaa2AAa3aa4AA[AH2+]Aa4aa3a2a1
 -3.550  1.979 -0.030
 -4.473  0.944 -0.007
 -4.056 -0.370  0.016
 -2.693 -0.659  0.018
 -2.194 -2.041  0.042
 -0.874 -2.285  0.042
  0.054 -1.302  0.020
  1.403 -1.630  0.022
  2.366 -0.632  0.000
  3.680 -0.983  0.006
  4.624  0.020 -0.377
  4.322  1.246  0.389
  3.027  1.799 -0.053
  1.989  0.705 -0.026
  0.653  1.045 -0.027
 -0.321  0.049 -0.005
 -1.755  0.395 -0.006
 -2.196  1.713 -0.030
A1AAA2=Aa3a(AA2A1)[aH]a1aaaaa31
 -4.579 -0.681 -0.268
 -4.612  0.662  0.474
 -3.261  1.675 -0.178
 -1.921  0.534 -0.042
 -0.701  1.053 -0.026
  0.400  0.294 -0.031
  0.271 -1.094 -0.074
 -1.025 -1.636 -0.079
 -2.105 -0.810  0.017
 -3.385 -1.478  0.228
  1.538 -1.655 -0.097
  2.496 -0.663 -0.043
  3.888 -0.701 -0.027
  4.610  0.470  0.030
  3.962  1.698  0.070
  2.585  1.759  0.054
  1.841  0.579 -0.002
A1AA[a+]2a(=[A+]1)[aH]a1aaaaa21
  3.408 -0.120 -0.164
  2.932  1.161  0.523
  1.600  1.610 -0.097
  0.657  0.392 -0.396
  1.129 -0.846 -0.015
  2.410 -1.238 -0.042
  0.043 -1.678  0.059
 -1.098 -0.895  0.042
 -2.443 -1.238  0.092
 -3.362 -0.198  0.064
 -2.964  1.122 -0.003
 -1.624  1.481 -0.047
 -0.691  0.451 -0.021
a1aaa2a(a1)AA[a+]1aa3aaaaa3aa21
  4.461 -0.937  0.046
  3.549 -1.955 -0.207
  2.189 -1.674 -0.252
  1.749 -0.367 -0.047
  2.672  0.647  0.214
  4.019  0.364  0.251
  2.166  2.042  0.473
  0.926  2.306 -0.376
 -0.074  1.247 -0.201
 -1.343  1.597 -0.179
 -2.354  0.635 -0.056
 -3.716  0.986 -0.022
 -4.669 -0.009  0.082
 -4.295 -1.352  0.156
 -2.983 -1.718  0.133
 -1.987 -0.735  0.034
 -0.621 -1.054  0.028
  0.305 -0.030 -0.078
a1aaa2aa3a(aa2a1)[aH+]a1aaaaa31
 -4.543  0.266  0.011
 -4.312 -1.034 -0.031
 -3.092 -1.541 -0.042
 -1.972 -0.677 -0.010
 -0.664 -1.167 -0.020
  0.397 -0.279  0.014
  0.174  1.116  0.059
 -1.115  1.611  0.069
 -2.199  0.726  0.036
 -3.531  1.182  0.045
  1.399  1.711 -0.270
  2.429  0.815  0.058
  3.813  0.949  0.068
  4.617 -0.171  0.034
  4.055 -1.442 -0.010
  2.680 -1.592 -0.021
  1.862 -0.466  0.008
a1aaa2A[A@@H]3AAA[A@@H](A3)a2a1
  2.787 -0.876  0.181
  2.940  0.472  0.450
  1.870  1.331  0.298
  0.637  0.845 -0.125
 -0.393  1.720 -0.263
 -1.715  1.172 -0.307
 -2.077  0.622  0.987
 -1.984 -0.670  1.306
 -1.539 -1.730  0.339
 -0.833 -1.073 -0.853
 -1.737  0.053 -1.374
  0.486 -0.505 -0.393
  1.562 -1.362 -0.240
A1=AA[A+]2=A(A1)a1aaaaa1[AH+]A2
 -2.832  1.448 -0.181
 -3.413  0.260 -0.037
 -2.693 -0.842  0.124
 -1.403 -0.814  0.146
 -0.767  0.344  0.001
 -1.507  1.526 -0.164
  0.711  0.381  0.015
  1.417  1.567  0.174
  2.799  1.543  0.170
  3.481  0.349  0.009
  2.788 -0.839 -0.148
  1.407 -0.828 -0.144
  0.674 -2.041 -0.326
 -0.663 -2.059  0.356
a1aaa2a(a1)aaa1a2a[a+]a2aaaaa12
 -4.603 -0.007 -0.004
 -4.070 -1.291  0.001
 -2.719 -1.488  0.001
 -1.860 -0.386  0.000
 -2.400  0.921  0.000
 -3.790  1.089  0.000
 -1.499  2.070  0.001
 -0.147  1.886  0.000
  0.412  0.604  0.000
 -0.405 -0.547  0.000
  0.196 -1.815  0.000
  1.494 -1.965  0.000
  2.350 -0.932  0.000
  3.737 -1.146  0.000
  4.587 -0.080  0.000
  4.103  1.223  0.000
  2.759  1.467 -0.001
  1.864  0.396  0.000
A1AAa2aa3[aH]a4aaaaa4[a+]3aa2A1
 -4.316  1.098 -0.398
 -4.574 -0.176  0.413
 -3.579 -1.245 -0.038
 -2.177 -0.700 -0.017
 -1.105 -1.606 -0.037
  0.216 -1.117 -0.027
  1.420 -1.789 -0.042
  2.428 -0.840 -0.018
  3.814 -0.918 -0.018
  4.567  0.238  0.011
  3.947  1.478  0.040
  2.572  1.571  0.040
  1.799  0.411  0.010
  0.443  0.195  0.003
 -0.571  1.066  0.023
 -1.900  0.646  0.016
 -2.981  1.693  0.046
A1AAA2=AA3=AAAA[A@H]3A[A@@H]2A1
  3.656  0.735  0.414
  3.626 -0.567 -0.393
  2.473 -1.431  0.145
  1.174 -0.675 -0.005
  0.044 -1.410 -0.255
 -1.194 -0.755 -0.225
 -2.238 -1.370  0.279
 -3.604 -0.752  0.370
 -3.461  0.764  0.554
 -2.569  1.276 -0.555
 -1.215  0.650 -0.753
 -0.152  1.452  0.011
  1.137  0.670  0.104
  2.317  1.408  0.310
a1aa2Aa3a(=Aa2[aH]1)aaa1aaaaa31
 -4.503  0.673 -0.001
 -3.511  1.531  0.000
 -2.317  0.825  0.001
 -0.860  1.229  0.001
  0.113  0.127  0.001
 -0.348 -1.171  0.001
 -1.628 -1.451  0.000
 -2.614 -0.528  0.000
 -3.979 -0.627 -0.001
  0.644 -2.263  0.000
  1.924 -1.986  0.000
  2.376 -0.706  0.000
  3.753 -0.450 -0.001
  4.210  0.848 -0.001
  3.316  1.908 -0.001
  1.956  1.675  0.000
  1.474  0.373  0.000
A1=A[A@@H]2[A@@H](A1)Aa1aaaaa21
 -3.096  1.131  0.271
 -1.863  1.492 -0.038
 -0.975  0.461 -0.531
 -1.340 -0.848  0.317
 -3.105 -0.664  0.090
 -0.395 -1.703 -0.266
  0.803 -0.942 -0.119
  2.111 -1.327  0.103
  3.100 -0.374  0.255
  2.785  0.971  0.189
  1.481  1.368 -0.050
  0.495  0.431 -0.224
A1AA[A@@H]2AA3=A(A=AAA3)A=A2A1
  3.556  0.743 -0.528
  3.736 -0.621  0.145
  2.438 -1.382  0.081
  1.258 -0.747  0.064
 -0.029 -1.551 -0.001
 -1.305 -0.742 -0.013
 -1.204  0.653  0.034
 -2.335  1.367  0.023
 -3.511  0.763 -0.031
 -3.629 -0.557 -0.076
 -2.548 -1.337 -0.069
  0.002  1.265  0.089
  1.159  0.658  0.105
  2.418  1.492  0.171
a1aaa2Aa3aaaa4AAA[A+](a2a1)a34
 -3.574  1.094  0.485
 -4.009 -0.218  0.454
 -3.123 -1.232  0.133
 -1.806 -0.928 -0.167
 -0.675 -2.214 -0.598
  0.884 -1.518 -0.149
  1.956 -2.334  0.162
  3.194 -1.777  0.457
  3.361 -0.409  0.449
  2.280  0.424  0.157
  2.411  1.892  0.167
  1.423  2.645 -0.358
  0.268  2.034 -1.013
  0.001  0.875 -0.091
 -1.360  0.393 -0.133
 -2.258  1.402  0.196
  1.026 -0.134 -0.143
a1aaa2a(a1)AAa1a2[aH]a2aaaaa12
 -4.334  0.347 -0.018
 -3.681  1.483 -0.164
 -2.362  1.532 -0.162
 -1.656  0.421 -0.010
 -2.314 -0.803  0.171
 -3.695 -0.803  0.149
 -1.548 -2.074  0.400
 -0.214 -2.092 -0.345
  0.496 -0.778 -0.154
 -0.181  0.408 -0.026
  0.713  1.439  0.092
  1.987  0.943  0.067
  3.227  1.570  0.164
  4.348  0.760  0.104
  4.259 -0.615 -0.045
  3.052 -1.263 -0.139
  1.899 -0.468 -0.087
a1aaa2Aa3aaaa4A=A[A+](a2a1)a34
 -3.657 -0.830  0.030
 -3.869  0.541  0.012
 -2.800  1.409  0.001
 -1.496  0.908  0.008
 -0.349  1.849 -0.003
  0.990  1.245  0.005
  2.192  1.964 -0.004
  3.395  1.252  0.007
  3.436 -0.127  0.025
  2.245 -0.861  0.033
  1.867 -2.165  0.049
  0.559 -2.249  0.049
  0.089 -0.975 -0.310
 -1.283 -0.481  0.027
 -2.376 -1.340  0.043
  1.057 -0.142  0.023
A1AA[A@H]2Aa3aaaaa3AA[A@@H]2A1
  3.999  0.179 -0.224
  3.515 -1.273 -0.317
  2.293 -1.427  0.584
  1.157 -0.497  0.129
  0.032 -0.667  1.167
 -1.309 -0.522  0.499
 -2.051 -1.655  0.202
 -3.284 -1.524 -0.412
 -3.784 -0.275 -0.733
 -3.046  0.859 -0.439
 -1.815  0.713  0.176
 -0.827  2.135  0.577
  0.605  1.924 -0.518
  1.617  0.947  0.075
  2.896  1.085 -0.762
a1aaa2a(a1)AAa1a2[a+]a2aaaaa12
  4.380 -0.316 -0.019
  3.739 -1.536 -0.156
  2.359 -1.594 -0.154
  1.626 -0.423 -0.009
  2.272  0.807  0.159
  3.651  0.849  0.137
  1.477  2.059  0.406
  0.147  2.059 -0.342
 -0.540  0.780 -0.157
  0.147 -0.416 -0.029
 -0.695 -1.403  0.083
 -1.952 -0.922  0.060
 -3.196 -1.558  0.156
 -4.311 -0.760  0.107
 -4.228  0.615 -0.030
 -3.013  1.272 -0.130
 -1.865  0.488 -0.086
a1aaa2a(a1)a1aaaaa1a1aa[aH]a21
 -2.829 -2.189  0.000
 -3.515 -0.982 -0.001
 -2.840  0.204 -0.002
 -1.438  0.212  0.000
 -0.739 -1.013  0.000
 -1.452 -2.213  0.001
  0.732 -1.017  0.000
  1.439 -2.221  0.001
  2.816 -2.208  0.000
  3.510 -1.006 -0.000
  2.832  0.193 -0.001
  1.436  0.203 -0.000
  0.699  1.477 -0.000
  1.101  2.750 -0.000
  0.046  3.549  0.000
 -1.096  2.786  0.001
 -0.702  1.473  0.001
A1AAA2=AA3=AAAA[A@H]3A[A@H]2A1
 -3.675  0.755 -0.148
 -3.512 -0.686 -0.644
 -2.496 -1.395  0.239
 -1.183 -0.647  0.229
 -0.042 -1.381  0.428
  1.194 -0.740  0.284
  2.201 -1.388 -0.251
  3.563 -0.789 -0.455
  3.421  0.717 -0.708
  2.598  1.294  0.422
  1.256  0.691  0.733
  0.154  1.460 -0.006
 -1.144  0.688  0.031
 -2.329  1.424 -0.152
A1[AH2+]Aa2a[a+]a3[aH]aaa3a2A1
  2.757 -1.331 -0.398
  3.225 -0.179  0.400
  2.546  1.046 -0.055
  1.054  0.849 -0.031
  0.223  1.977 -0.049
 -1.135  1.932 -0.030
 -1.687  0.680 -0.004
 -2.995  0.281  0.016
 -3.053 -1.116  0.046
 -1.844 -1.614  0.047
 -0.906 -0.491  0.016
  0.493 -0.391  0.004
  1.324 -1.645  0.033
A1=Aa2aaa3A=AA[AH+]a3a2[AH+]A1
 -3.465  0.323  0.180
 -2.864 -0.840 -0.064
 -1.385 -0.865 -0.066
 -0.689 -2.065  0.070
  0.689 -2.065  0.070
  1.385 -0.865 -0.068
  2.864 -0.839 -0.068
  3.465  0.324  0.179
  2.633  1.548  0.455
  1.403  1.551 -0.360
  0.695  0.347 -0.209
 -0.695  0.347 -0.209
 -1.403  1.550 -0.364
 -2.634  1.549  0.451
A1=A[A@H]2Aa3aaaaa3A[A@H]2A=A1
  3.531 -0.338  0.348
  2.963 -0.731 -0.807
  1.510 -0.380 -1.042
  0.485 -1.549 -0.095
 -1.087 -0.753 -0.015
 -2.205 -1.502  0.334
 -3.445 -0.900  0.423
 -3.575  0.453  0.165
 -2.470  1.202 -0.187
 -1.216  0.605 -0.286
 -0.135  1.399 -0.671
  1.255  1.028 -0.484
  1.652  1.062  0.966
  2.742  0.398  1.352
a1aaa2[aH+]a3=[A+]A=A[a+]3a2a1
 -2.757  1.091  0.005
 -3.120 -0.244 -0.043
 -2.153 -1.227 -0.086
 -0.809 -0.877 -0.081
  0.359 -1.576  0.235
  1.431 -0.749 -0.099
  2.746 -0.696 -0.114
  3.142  0.592 -0.071
  2.032  1.372 -0.028
  1.001  0.394  0.293
 -0.443  0.469 -0.030
 -1.424  1.450  0.019
[AH2+]1AA[A+]2A(=Aa3aaaaa23)A1
 -3.334  0.109 -0.355
 -2.984 -1.082  0.450
 -1.605 -1.590  0.011
 -0.651 -0.389 -0.325
 -1.069  0.851  0.055
 -0.028  1.632  0.064
  1.094  0.887  0.036
  2.449  1.235  0.032
  3.366  0.193 -0.002
  2.965 -1.138 -0.030
  1.629 -1.500 -0.025
  0.693 -0.472  0.009
 -2.521  1.270  0.074
a1aaa2A[A@@H]3AA[A@@H](A3)a2a1
  2.680  0.865 -0.063
  2.809 -0.502 -0.262
  1.697 -1.319 -0.221
  0.442 -0.774  0.021
 -0.646 -1.591  0.060
 -1.943 -0.974  0.173
 -2.178 -0.116 -1.058
 -1.740  1.132 -0.823
 -1.057  1.181  0.479
 -1.815  0.092  1.298
  0.320  0.593  0.218
  1.426  1.412  0.178
A1AA[A@@]2(AAa3aaaaa23)[AH2+]1
 -2.891 -0.978  0.690
 -3.169 -0.411 -0.725
 -1.730 -0.156 -1.251
 -0.977  0.281  0.015
 -0.837  1.781  0.060
  0.482  2.050  0.078
  1.256  0.889  0.036
  2.639  0.717  0.023
  3.179 -0.552 -0.019
  2.355 -1.662 -0.048
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A1AA2=A(A1)Aa1a(aaa3aaaaa13)A2
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A1AAa2a(A1)a1AAA=Aa1a1AAA=Aa21
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A1AAA2(AA1)[AH2+]AAa1[aH]aaa21
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A1AAA2(AA1)A[A@@H]1AAA[A@H]1A2
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A1[AH2+]A[A+]2A(=Aa3aaaaa23)A1
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a1aaa2aa3a(aa2a1)[aH]a1aaaaa31
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A1AAA2=A(A1)Aa1a(aaa3aaaa13)A2
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a1aaa2[A@@H]3A=A[A@@H](A3)a2a1
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A1AAA2(AA1)AA[A@@]1(AAAA=A1)A2
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A1AA[A@@H]2AAa3aaaaa3[A@@H]2A1
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a1aaa2AA3AAa4aaaaa4[A@H]3Aa2a1
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a1aaa2AA[A@@H]3a4aaaaa4AA3a2a1
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A1=A[A@@H]2[A@H](A1)Aa1aaaaa21
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A1AA[A@@H]2Aa3aaaaa3A[A@@H]2A1
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a1aaa2a(a1)AA1(AAAA1)a1aaaaa21
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A1[A@@H]2AAA[A@@H]2a2aa[aH]a12
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A1AA=A2Aa3aaaaa3[AH+]A[A@H]2A1
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A1A[A@H]2[AH2+][AH2+]A[A@H]2A1
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A1AA[A@H]2AAa3aaaaa3[AH+]A2=A1
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[AH2+]1A[A@@H]2AA=A[A@H](A1)A2
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a1aaa2A[A@@]3(AA=AA3)[AH+]a2a1
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A1=A[A@H]2[A@@H](A1)Aa1aaaaa21
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A1AA[A@@H]2AA3=A(AA=AA3)A=A2A1
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a1aaa2aa3a([aH]a2a1)aa1aaaaa31
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A1AAAAAAA[AH2+]AAAAAAAA[AH2+]1
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a1aaa2AA3=A(AAa4[a+]aaa34)a2a1
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A1AA[A@H]2[A@@H](A1)Aa1aaaaa21
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A1A[A@@H]2AA3=AAA=AA3[A@@H]2A1
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A1AAA2(AA1)AAa1a(aaa3aaaa13)A2
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A1AAA2=Aa3aaaaa3[AH+]A[A@H]2A1
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a1aaa2a(a1)Aa1aa3aaaaa3[a+]a21
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a1aaa2a(a1)aaa1a2[a+]a2aaaaa12
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A1AAA2=A(A1)[AH+]A1=A(AAAA1)A2
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 -2.431  1.476  0.093
  0.000 -1.533  0.418
[AH2+]1A[A@H]2AA=A[A@@H](A1)A2
 -1.340  0.246  0.992
 -0.972  1.458  0.233
  0.280  1.212 -0.596
  1.501  0.983  0.286
  1.555 -0.434  0.801
  0.781 -1.391  0.397
 -0.283 -1.202 -0.653
 -1.607 -0.876  0.062
  0.087  0.008 -1.522
A1=A[A@H]2[A@H](A1)AAa1aaaaa21
  2.999  1.212  0.240
  1.778  1.625 -0.077
  0.955  0.442 -0.438
  1.612 -0.712  0.377
  3.076 -0.314  0.144
  1.131 -1.995 -0.275
 -0.330 -2.034 -0.045
 -1.092 -0.860 -0.025
 -2.466 -0.944  0.169
 -3.235  0.201  0.207
 -2.644  1.442  0.055
 -1.279  1.536 -0.144
 -0.502  0.398 -0.192
A1AAA2=A(A1)a1a(AA2)aa2aaaaa12
 -2.570 -2.180 -0.093
 -3.738 -1.328 -0.514
 -3.685  0.012  0.223
 -2.293  0.579  0.133
 -1.214 -0.251  0.128
 -1.385 -1.615  0.203
  0.055  0.279  0.050
  0.238  1.634 -0.031
 -0.857  2.475 -0.030
 -2.102  1.970  0.051
  1.522  1.898 -0.098
  2.233  0.742 -0.062
  3.601  0.454 -0.100
  4.027 -0.853 -0.042
  3.109 -1.889  0.053
  1.756 -1.623  0.090
  1.309 -0.311  0.034
A1A[A@H]2A[A@H]3A=A[A@]2(A1)A3
 -2.305  0.138 -0.220
 -1.617 -1.042 -0.371
 -0.407 -0.943  0.464
  0.953 -1.521  0.163
  1.865 -0.248  0.221
  1.617  0.381 -1.156
  0.387  0.869 -1.093
 -0.092  0.600  0.322
 -1.477  1.105  0.566
  1.079  0.660  1.101
A1AA2=Aa3a(AA2A1)[aH]a1aaaaa31
  4.832  0.076  0.000
  3.743 -1.396  0.000
  2.159 -0.583  0.000
  0.951 -1.096  0.000
 -0.140 -0.318  0.000
  0.018  1.067  0.000
  1.319  1.597  0.000
  2.405  0.759 -0.001
  3.796  1.209  0.000
 -1.240  1.653  0.000
 -2.217  0.679  0.000
 -3.608  0.745  0.000
 -4.353 -0.413  0.000
 -3.730 -1.655 -0.001
 -2.354 -1.742  0.000
 -1.586 -0.577  0.000
A1Aa2a[a+]3a(=Aa4aaaaa34)aa2A1
  4.559 -0.526  0.322
  3.460 -1.512 -0.127
  2.172 -0.715 -0.097
  0.860 -1.145 -0.090
 -0.204 -0.199  0.290
  0.044  1.088 -0.034
 -1.109  1.729 -0.002
 -2.127  0.836 -0.000
 -3.520  0.970  0.030
 -4.311 -0.144  0.024
 -3.748 -1.412 -0.012
 -2.378 -1.568 -0.041
 -1.557 -0.449 -0.035
  1.428  1.572 -0.047
  2.468  0.641 -0.081
  3.967  0.840 -0.099
a1aaa2[a+](a1)[Aa][a+]1aaaaa21
 -3.502 -0.139  0.002
 -2.879 -1.376 -0.002
 -1.506 -1.420 -0.002
 -0.744 -0.223 -0.001
 -1.387  0.921 -0.000
 -2.716  0.993  0.002
  0.000  2.484 -0.000
  1.387  0.921 -0.000
  2.716  0.993 -0.001
  3.502 -0.139 -0.000
  2.879 -1.376  0.002
  1.506 -1.420  0.002
  0.744 -0.223 -0.000
A1A2A[AH+]3A[AH+]1A[AH+](A2)A3
  1.317 -0.740 -0.892
  0.106 -0.026 -1.510
 -1.181 -0.725 -1.050
 -1.252 -0.681  0.426
 -0.086 -1.379  1.003
  1.165 -0.701  0.600
  1.139  0.701  1.057
 -0.024  1.405  0.479
  0.082  1.420 -0.995
 -1.269  0.722  0.884
a1aaa2A[AH2+]AA3=AA=A[A+]3a2a1
  2.749 -1.402 -0.460
  3.274 -0.154 -0.138
  2.440  0.866  0.294
  1.083  0.642  0.411
  0.167  1.680  0.984
 -0.570  2.448 -0.040
 -1.077  1.535 -1.088
 -1.625  0.279 -0.474
 -2.910 -0.091 -0.336
 -2.922 -1.353  0.297
 -1.636 -1.707  0.523
 -0.910 -0.529  0.344
  0.558 -0.595  0.049
  1.383 -1.623 -0.360
a1aaa2a(a1)a1AAA[A@H]3AAAa2a13
  3.626  0.663 -0.094
  3.638 -0.721 -0.091
  2.470 -1.461 -0.028
  1.272 -0.750  0.026
  1.258  0.671  0.026
  2.449  1.389 -0.037
 -0.048  1.088  0.081
 -0.558  2.461  0.004
 -2.064  2.515  0.208
 -2.799  1.330 -0.416
 -2.360  0.042  0.294
 -2.885 -1.194 -0.444
 -2.266 -2.461  0.153
 -0.756 -2.425  0.056
 -0.120 -1.160  0.090
 -0.850  0.010  0.174
a1aaa2a(a1)aaa1[aH]a3aaaaa3a21
 -3.887  1.282  0.095
 -2.849  2.123 -0.297
 -1.576  1.650 -0.427
 -1.292  0.315 -0.128
 -2.376 -0.572  0.103
 -3.669 -0.052  0.268
 -2.140 -1.958  0.164
 -0.883 -2.448  0.043
  0.231 -1.601 -0.038
  1.579 -1.878 -0.150
  2.306 -0.714 -0.105
  3.668 -0.446 -0.232
  4.131  0.768 -0.051
  3.335  1.775  0.301
  1.955  1.600  0.408
  1.407  0.360  0.089
  0.064 -0.211 -0.047
A1=AA2=A(AA1)Aa1aaa3aaaaa3a1A2
  4.392 -1.349  0.000
  3.061 -1.758  0.001
  2.055 -0.782 -0.000
  2.373  0.580 -0.001
  3.675  0.978 -0.001
  4.682  0.087 -0.001
  1.408  1.511 -0.000
  0.091  1.230  0.000
 -0.845  2.274  0.001
 -2.180  2.038  0.001
 -2.688  0.725  0.001
 -4.070  0.476  0.000
 -4.524 -0.809 -0.005
 -3.637 -1.882  0.001
 -2.288 -1.675  0.001
 -1.788 -0.369  0.001
 -0.356 -0.093  0.001
  0.634 -1.180  0.000
A1AAa2aa3a(aa4aaaaa34)[a+]a2A1
 -4.586 -0.216  0.406
 -4.299  0.971 -0.342
 -3.070  1.589  0.037
 -1.950  0.582  0.011
 -0.648  1.043  0.016
  0.416  0.115 -0.001
  0.055 -1.244 -0.023
  1.607 -2.108 -0.044
  2.705 -0.719 -0.017
  4.086 -0.571 -0.016
  4.589  0.662  0.002
  3.780  1.706  0.019
  2.475  1.604  0.020
  1.863  0.399  0.002
 -1.214 -1.718 -0.031
 -2.202 -0.777 -0.014
 -3.612 -1.312 -0.031
A1A=[A+]A2([A+]=A1)AAa1aaaaa21
 -3.393 -0.480  0.001
 -2.696 -0.453  1.191
 -1.409 -0.090  1.284
 -0.747  0.320 -0.001
 -1.411 -0.094 -1.283
 -2.696 -0.457 -1.189
 -0.553  1.820 -0.003
  0.772  2.046 -0.002
  1.510  0.862  0.000
  2.887  0.646  0.001
  3.387 -0.639  0.001
  2.528 -1.723  0.000
  1.159 -1.517 -0.001
  0.658 -0.235  0.000
A1A=A[a+]2a(=A1)[aH]a1aaaaa21
 -3.373 -0.131  0.018
 -2.931  1.198 -0.005
 -1.572  1.446 -0.005
 -0.695  0.417 -0.001
 -1.121 -0.836 -0.004
 -2.460 -1.122  0.001
 -0.048 -1.684 -0.014
  1.101 -0.910  0.004
  2.456 -1.206  0.005
  3.382 -0.182  0.005
  2.966  1.140  0.001
  1.623  1.449 -0.002
  0.678  0.425 -0.000
a1aa2a(a1)aaa1AA3(AAAA3)AAa21
 -4.148  1.021  0.328
 -2.924  1.586  0.155
 -1.986  0.476 -0.005
 -2.759 -0.695  0.090
 -4.039 -0.323  0.288
 -2.135 -1.931 -0.027
 -0.776 -1.997 -0.234
 -0.004 -0.837 -0.330
  1.331 -0.968 -0.551
  2.165  0.162 -0.323
  3.566 -0.084 -0.901
  4.552  0.017  0.282
  3.683 -0.292  1.527
  2.338  0.399  1.188
  1.542  1.397 -0.975
  0.196  1.674 -0.301
 -0.603  0.398 -0.212
A1A[A@H]2A[AH2+]A[A@@H](A1)A2
 -1.776 -0.001  0.529
 -1.155  1.422 -0.417
  0.354  1.261 -0.614
  1.054  1.209  0.742
  0.612 -0.000  1.466
  1.056 -1.208  0.741
  0.356 -1.260 -0.615
 -1.152 -1.423 -0.417
  0.653  0.001 -1.417
a1aaa2[A@H]3AA[A@H](A=A3)a2a1
 -2.721  0.674 -0.027
 -2.705 -0.709  0.015
 -1.499 -1.400  0.048
 -0.331 -0.690  0.037
  1.058 -1.300  0.075
  1.771 -0.839 -1.219
  1.727  0.681 -1.238
  1.034  1.336 -0.036
  1.764  0.741  1.174
  1.778 -0.588  1.222
 -0.348  0.703 -0.011
 -1.528  1.390 -0.040
a1aaa2A=A3AAA[A@@H]3[AH+]a2a1
  3.297 -0.616  0.006
  3.263  0.767  0.017
  2.055  1.436  0.040
  0.864  0.714  0.052
 -0.346  1.368  0.068
 -1.428  0.704 -0.178
 -2.711  1.111 -0.113
 -3.511  0.030  0.388
 -2.740 -1.254  0.126
 -1.470 -0.772 -0.556
 -0.301 -1.457  0.085
  0.904 -0.686  0.044
  2.121 -1.345  0.021
A1=Aa2a(AA1)aaa1Aa3aaaaa3Aa21
 -3.386  2.070  0.087
 -2.119  1.770 -0.199
 -1.706  0.354 -0.123
 -2.702 -0.633 -0.105
 -4.002 -0.249 -0.157
 -4.344  0.979  0.487
 -2.356 -1.974 -0.036
 -1.024 -2.347  0.018
 -0.017 -1.368  0.001
  1.401 -1.751  0.057
  2.402 -0.668  0.038
  3.767 -0.958  0.089
  4.686  0.068  0.070
  4.261  1.387  0.001
  2.914  1.691 -0.051
  1.966  0.664 -0.028
  0.620  0.965 -0.086
 -0.356 -0.005 -0.070
A1AA[A@H]2A=Aa3aaaaa3[A@H]2A1
  2.766  1.350  0.781
  3.416  0.047  0.309
  2.820 -0.352 -1.042
  1.314 -0.549 -0.907
  1.020 -1.672 -0.022
 -0.205 -1.806  0.539
 -1.232 -0.794  0.247
 -2.591 -1.069  0.411
 -3.521 -0.088  0.133
 -3.109  1.160 -0.306
 -1.762  1.438 -0.475
 -0.824  0.468 -0.206
  0.649  0.730 -0.400
  1.261  1.133  0.943
A1[A@H]2AAA[A@@H]2a2aa[aH]a12
 -0.008 -1.731  0.180
 -1.122 -0.844 -0.262
 -2.588 -0.857 -0.023
 -2.956  0.574 -0.277
 -1.741  1.406 -0.045
 -0.727  0.447  0.575
  0.722  0.528  0.199
  1.810  1.378 -0.004
  2.916  0.588 -0.233
  2.510 -0.725 -0.166
  1.179 -0.761  0.051
A1AAa2a[a+]a3aa4AA=AAa4a3a2A1
  2.766  2.025  0.411
  3.698  1.239 -0.342
  3.703 -0.138  0.032
  2.300 -0.689  0.018
  2.126 -2.078  0.013
  0.903 -2.679  0.009
 -0.161 -1.841  0.003
 -1.904 -2.182 -0.000
 -2.512 -0.519 -0.012
 -3.785  0.070 -0.019
 -3.856  1.421 -0.028
 -2.784  2.127 -0.029
 -1.598  1.646 -0.023
 -1.370  0.275 -0.013
 -0.087 -0.434 -0.003
  1.216  0.130  0.001
  1.349  1.629 -0.011
A1=Aa2a(AA1)aaa1a3aaaaa3AAa21
  3.958  1.377 -0.466
  2.650  1.544 -0.294
  1.785  0.406  0.032
  2.378 -0.873  0.127
  3.761 -1.008  0.112
  4.651  0.053 -0.355
  1.572 -2.006  0.181
  0.191 -1.905  0.160
 -0.393 -0.652  0.152
 -1.844 -0.416  0.007
 -2.727 -1.484 -0.122
 -4.078 -1.244 -0.282
 -4.553  0.058 -0.301
 -3.683  1.126 -0.178
 -2.328  0.901 -0.014
 -1.468  1.952  0.122
 -0.309  1.674  0.803
  0.429  0.497  0.314
A1AAA2=A(A1)[AH+]a1aaaaa1A=A2
  2.953  1.333 -0.907
  3.678 -0.012 -0.803
  2.677 -1.098 -0.517
  1.487 -0.823  0.197
  1.207  0.462  0.623
  2.187  1.583  0.394
  0.018  0.755  1.287
 -1.174  0.488  0.526
 -2.036  1.539  0.261
 -3.197  1.321 -0.463
 -3.500  0.055 -0.925
 -2.656 -1.005 -0.654
 -1.493 -0.801  0.090
 -0.716 -1.874  0.422
  0.558 -1.921  0.475
A1AA[A@H]2AA3=A(AA=AA3)A=A2A1
 -3.554  0.743 -0.528
 -3.735 -0.621  0.144
 -2.438 -1.382  0.081
 -1.258 -0.748  0.070
  0.030 -1.551 -0.000
  1.306 -0.742 -0.012
  1.204  0.653  0.035
  2.336  1.367  0.024
  3.512  0.763 -0.030
  3.630 -0.557 -0.076
  2.549 -1.337 -0.070
 -0.001  1.265  0.089
 -1.159  0.658  0.105
 -2.417  1.492  0.171
A1[AH2+]A[A@H]2AAa3aaaaa3A2A1
  2.846 -1.501 -0.154
  3.463 -0.274  0.397
  2.800  0.926 -0.164
  1.323  0.888  0.228
  0.589  2.103 -0.346
 -0.771  2.043  0.101
 -1.390  0.833  0.044
 -2.768  0.781  0.198
 -3.428 -0.432  0.161
 -2.716 -1.602 -0.029
 -1.345 -1.560 -0.186
 -0.673 -0.343 -0.153
  0.711 -0.328 -0.320
  1.360 -1.528  0.220
A1AA[A@H]2AA3=A(A=AAA3)A=A2A1
 -3.554 -0.743 -0.528
 -3.735  0.621  0.150
 -2.438  1.382  0.080
 -1.258  0.747  0.064
  0.030  1.551 -0.001
  1.306  0.742 -0.012
  1.204 -0.653  0.035
  2.336 -1.367  0.025
  3.512 -0.763 -0.029
  3.630  0.557 -0.075
  2.549  1.337 -0.069
 -0.001 -1.265  0.088
 -1.159 -0.658  0.104
 -2.417 -1.492  0.171
A1AA[A@H]2A(=AA3AA[A@@H]23)A1
  2.555  0.233 -0.734
  2.346 -1.099 -0.017
  0.863 -1.480  0.025
  0.122 -0.446  0.876
  0.438  0.917  0.280
 -0.690  1.523 -0.034
 -1.822  0.731  0.197
 -2.389  0.101 -0.856
 -1.889 -1.278 -0.516
 -1.395 -0.568  0.740
  1.863  1.367  0.040
A1AA[A@@H]2Aa3aaaaa3A[A@H]2A1
 -3.663  0.628  0.285
 -3.724 -0.667 -0.314
 -2.486 -1.483  0.076
 -1.237 -0.710 -0.351
  0.012 -1.437  0.092
  1.289 -0.693  0.052
  2.504 -1.363  0.112
  3.690 -0.646  0.067
  3.678  0.731 -0.036
  2.472  1.423 -0.095
  1.268  0.718 -0.049
 -0.024  1.431 -0.082
 -1.257  0.665  0.337
 -2.523  1.405 -0.090
A1A[A@@H]2A[AH2+]A[A@H](A1)A2
 -1.280  0.013  0.985
 -1.245 -1.250  0.235
 -0.012 -1.248 -0.674
  1.243 -1.231  0.201
  1.234 -0.016  1.043
  1.286  1.192  0.193
  0.023  1.248 -0.668
 -1.210  1.289  0.242
 -0.041  0.003 -1.557
A1AA[A@@H]2AA3=A(AAAA3)A=A2A1
  3.555 -0.743  0.527
  3.736  0.621 -0.145
  2.439  1.382 -0.080
  1.256  0.745 -0.066
 -0.029  1.552  0.002
 -1.304  0.743  0.013
 -1.203 -0.652 -0.033
 -2.335 -1.366 -0.022
 -3.510 -0.762  0.031
 -3.628  0.555  0.075
 -2.548  1.337  0.068
  0.001 -1.264 -0.088
  1.159 -0.658 -0.105
  2.417 -1.492 -0.171
A1AA2Aa3aaaaa3[AH+]A[A@@H]2A1
  3.595  0.584 -0.496
  2.802  0.761  0.828
  1.393  0.608  0.405
  0.257  1.244  0.800
 -0.999  0.719  0.277
 -1.969  1.539 -0.280
 -3.181  0.966 -0.635
 -3.387 -0.400 -0.437
 -2.392 -1.209  0.091
 -1.165 -0.641  0.430
 -0.119 -1.429  0.950
  0.995 -1.794 -0.040
  1.354 -0.382 -0.710
  2.820 -0.571 -1.178
a1aa2[A@H]3AA[A@H](A3)a2[aH]1
  2.501 -0.011  0.192
  1.768 -1.108  0.090
  0.442 -0.696 -0.124
 -1.001 -1.141 -0.345
 -1.765 -0.725  0.975
 -1.720  0.822  0.954
 -0.955  1.156 -0.367
 -1.494  0.010 -1.300
  0.472  0.663 -0.136
  1.756  1.031  0.061
a1aaa2a(a1)AAa1aaaaa1A12AAAA1
  3.891  0.883 -0.508
  3.586 -0.430 -0.820
  2.312 -0.889 -0.602
  1.301 -0.069 -0.075
  1.589  1.242  0.183
  2.901  1.697 -0.018
  0.667  2.331  0.659
 -0.636  1.996  0.891
 -1.505  1.219  0.256
 -2.749  1.806 -0.035
 -3.738  1.075 -0.653
 -3.500 -0.246 -0.989
 -2.275 -0.812 -0.709
 -1.268 -0.063 -0.085
  0.015 -0.795  0.142
  0.016 -1.958 -0.718
 -0.020 -3.126  0.121
 -0.593 -2.583  1.453
  0.009 -1.270  1.512
a1aaa2AAA[A@@H]3AA=A[A+]3a2a1
  2.710  1.510  0.421
  3.351  0.330  0.095
  2.613 -0.778 -0.288
  1.235 -0.692 -0.339
  0.448 -1.792 -0.729
 -0.417 -2.411  0.286
 -1.763 -1.713  0.351
 -1.756 -0.248  0.750
 -3.053  0.295  0.384
 -2.822  1.242 -0.637
 -1.558  1.374 -0.863
 -0.901  0.792  0.209
  0.582  0.491 -0.007
  1.330  1.596  0.373
A1AA=A2AA3=A(AAAA3)A[A@@H]2A1
  3.410 -0.746  0.641
  3.555  0.768  0.444
  2.193  1.379  0.282
  1.174  0.758 -0.242
 -0.064  1.411 -0.352
 -1.200  0.669 -0.123
 -1.152 -0.683  0.026
 -2.356 -1.386  0.231
 -3.522 -0.714  0.281
 -3.548  0.623  0.141
 -2.413  1.318 -0.055
  0.137 -1.460 -0.020
  1.217 -0.661 -0.754
  2.565 -1.277 -0.496
A1AAA2(AA1)AA[A@]1(AAAA=A1)A2
 -4.042  0.054 -0.389
 -3.281  1.207  0.269
 -1.896  1.333 -0.368
 -1.126  0.027 -0.177
 -1.885 -1.131 -0.821
 -3.271 -1.251 -0.182
 -0.912 -0.241  1.289
  0.399 -0.285  1.564
  1.205 -0.057  0.365
  2.059  1.201  0.545
  3.050  1.283 -0.623
  4.046  0.129 -0.495
  3.316 -1.165 -0.283
  2.080 -1.247  0.095
  0.251  0.146 -0.791
A1AAA2A[A@@H]3AAAA3A[A@@H]2A1
 -3.316  0.623  0.188
 -3.169 -0.736  0.730
 -2.146 -1.478 -0.146
 -0.930 -0.668 -0.300
  0.245 -1.338 -0.225
  1.549 -0.673 -0.568
  2.681 -1.260  0.298
  3.626 -0.066  0.547
  2.798  1.190  0.218
  1.458  0.742 -0.162
  0.309  1.438 -0.145
 -0.974  0.759 -0.562
 -2.126  1.472  0.132
A1A=A2A3AA[AH+](AA3)[A@@H]2A1
 -2.624  0.085 -0.001
 -1.681  1.127  0.022
 -0.524  0.741  0.266
  0.875  1.351  0.094
  1.353  0.785 -1.275
  0.744 -0.618 -1.421
  0.662 -1.246 -0.089
  1.856 -0.870  0.679
  1.738  0.588  1.136
 -0.540 -0.757  0.616
 -1.864 -1.191 -0.026
A1AAA2(AA1)A[A@H]1AAA[A@H]1A2
  3.137  0.788 -0.120
  2.777 -0.348  0.840
  1.769 -1.283  0.170
  0.504 -0.497 -0.189
  0.864  0.640 -1.149
  1.873  1.573 -0.477
 -0.074  0.046  1.000
 -1.425 -0.431  1.112
 -2.346  0.780  1.114
 -2.479  1.182 -0.162
 -2.428  0.026 -1.047
 -1.723 -1.091 -0.261
 -0.447 -1.390 -0.833
A1AAa2a[a+]a3aa4AAA=Aa4a3a2A1
 -2.666  2.138 -0.416
 -3.716  1.383  0.409
 -3.715 -0.080 -0.030
 -2.315 -0.637 -0.017
 -2.169 -2.032 -0.015
 -0.963 -2.662 -0.014
  0.120 -1.848 -0.009
  1.855 -2.230 -0.010
  2.503 -0.583  0.004
  3.789 -0.023  0.010
  3.882  1.328  0.021
  2.819  2.047  0.027
  1.627  1.582  0.021
  1.377  0.242  0.009
  0.075 -0.443  0.001
 -1.214  0.155 -0.000
 -1.281  1.658  0.016
A1AAA2=A(A1)a1aaa3aaaaa3a1AA2
  4.226 -1.144 -0.422
  4.556  0.022  0.513
  3.788  1.246  0.011
  2.316  0.922 -0.010
  1.860 -0.351 -0.069
  2.759 -1.537 -0.264
  0.408 -0.558  0.038
 -0.141 -1.850  0.161
 -1.484 -2.045  0.163
 -2.362 -0.949  0.063
 -3.756 -1.136  0.011
 -4.588 -0.038 -0.059
 -4.062  1.250 -0.082
 -2.716  1.459 -0.048
 -1.839  0.365  0.009
 -0.439  0.554  0.010
  0.077  1.798 -0.026
  1.399  2.000  0.009
a1aaa2A=a3a(aaa4aaaaa34)Aa2a1
  4.643  0.060 -0.001
  4.229  1.387 -0.002
  2.902  1.710 -0.001
  1.942  0.691  0.001
  0.627  0.960  0.001
 -0.283  0.007  0.001
  0.042 -1.323  0.000
 -0.947 -2.311 -0.001
 -2.220 -2.039 -0.001
 -2.675 -0.643  0.000
 -4.030 -0.313 -0.002
 -4.407  1.012 -0.001
 -3.454  2.021  0.000
 -2.110  1.718  0.001
 -1.707  0.384  0.001
  1.343 -1.706  0.000
  2.367 -0.659  0.001
  3.730 -0.957  0.001
a1aaa2[A@@H]3AA[A@@H](A3)a2a1
 -2.558 -0.694 -0.157
 -2.561  0.688 -0.162
 -1.375  1.386 -0.005
 -0.195  0.697  0.155
  1.251  1.158  0.347
  1.988  0.764 -0.994
  1.977 -0.784 -0.982
  1.255 -1.147  0.354
  1.782  0.010  1.281
 -0.193 -0.692  0.160
 -1.370 -1.386  0.004
a1aaa2a(a1)Aa1aaaa3[aH]aa2a13
 -3.902 -0.573  0.000
 -3.730  0.800  0.003
 -2.459  1.348  0.003
 -1.339  0.514  0.000
 -1.508 -0.888 -0.001
 -2.808 -1.419 -0.002
 -0.353 -1.807 -0.000
  0.998 -1.242 -0.005
  2.181 -1.992  0.002
  3.404 -1.312  0.003
  3.493  0.065  0.001
  2.329  0.836  0.000
  1.977  2.160 -0.001
  0.572  2.276 -0.002
  0.021  1.085 -0.001
  1.126  0.146  0.000
A1A=Aa2a(A1)aaa1a2aaa2aaaaa12
 -4.582  0.086  0.346
 -3.996  1.347 -0.226
 -2.695  1.448 -0.465
 -1.809  0.310 -0.158
 -2.357 -0.960 -0.018
 -3.843 -1.142 -0.182
 -1.537 -2.035  0.270
 -0.166 -1.880  0.374
  0.423 -0.640  0.151
 -0.422  0.493  0.008
  0.122  1.792  0.082
  1.448  1.991  0.222
  2.350  0.905  0.166
  3.731  1.119  0.287
  4.594  0.106 -0.015
  4.109 -1.129 -0.425
  2.767 -1.395 -0.411
  1.861 -0.414 -0.009
A1[AH2+]Aa2a(A1)[aH]a1aaaaa21
  3.392 -0.151 -0.414
  3.027  1.044  0.380
  1.710  1.564 -0.057
  0.721  0.427 -0.016
  1.079 -0.877  0.030
  2.521 -1.330  0.038
 -0.039 -1.664  0.062
 -1.156 -0.880  0.034
 -2.515 -1.191  0.046
 -3.401 -0.128  0.007
 -2.974  1.189 -0.043
 -1.643  1.524 -0.056
 -0.725  0.471 -0.017
A1=A[A@H]2[A@H](A1)Aa1aaaaa21
  3.111  1.130  0.239
  1.871  1.494 -0.046
  0.970  0.464 -0.510
  1.345 -0.842  0.337
  3.107 -0.667  0.071
  0.400 -1.712 -0.227
 -0.804 -0.939 -0.107
 -2.119 -1.327  0.065
 -3.111 -0.376  0.206
 -2.795  0.970  0.174
 -1.484  1.370 -0.021
 -0.493  0.436 -0.182
A1AAA2=A(A1)a1aa3AAAAa3aa1AA2
 -3.607  1.958 -0.428
 -4.463  0.994  0.404
 -4.130 -0.434 -0.021
 -2.642 -0.662  0.001
 -1.750  0.352 -0.000
 -2.151  1.800  0.006
 -0.319  0.020 -0.000
  0.649  1.028 -0.008
  1.977  0.701 -0.009
  3.003  1.806 -0.020
  4.307  1.270  0.396
  4.621  0.050 -0.365
  3.688 -0.970  0.003
  2.371 -0.635 -0.001
  1.421 -1.647  0.006
  0.073 -1.331  0.008
 -0.868 -2.298  0.017
 -2.174 -2.000  0.015
A1=AAAA=A[A@@H]2AAA[A@@H]2AA1
  1.482 -1.470 -0.397
  2.119 -0.751  0.483
  3.243  0.193  0.163
  2.677  1.624  0.118
  1.323  1.581 -0.570
  0.308  1.110  0.105
 -1.058  0.851 -0.415
 -2.088  1.387  0.475
 -3.194  0.628  0.369
 -2.928 -0.601 -0.393
 -1.404 -0.643 -0.548
 -0.837 -1.539  0.538
  0.358 -2.365  0.072
a1aaa2[aH+]a3=[A+]AA[a+]3a2a1
 -2.781  1.083 -0.058
 -3.138 -0.252  0.030
 -2.165 -1.230  0.094
 -0.824 -0.875  0.060
  0.349 -1.580 -0.254
  1.423 -0.743  0.041
  2.733 -0.796  0.038
  3.291  0.561 -0.053
  2.054  1.476 -0.106
  0.972  0.437  0.320
 -0.465  0.470 -0.029
 -1.449  1.446 -0.088
A1=A[A@@H]2AA[A@H](A1)[AH2+]2
 -1.636  0.249 -0.427
 -0.874  1.300 -0.160
  0.493  1.111  0.468
  1.428  0.649 -0.680
  1.191 -0.873 -0.774
  0.227 -1.200  0.382
 -1.219 -1.161 -0.117
  0.392 -0.078  1.305
A1AA[A@@H]2A=a3aaaa3[A@@H]2A1
  2.217  1.059 -0.913
  2.982 -0.234 -0.602
  1.966 -1.358 -0.448
  0.951 -1.087  0.645
 -0.320 -1.738  0.256
 -1.237 -0.843  0.089
 -2.934 -0.635 -0.423
 -3.007  1.143 -0.284
 -1.760  1.440  0.142
 -0.844  0.452  0.359
  0.551  0.353  0.846
  1.432  1.447  0.335
a1aaa2AA3=A(Aa2a1)a1aaaaa1AA3
 -4.187  1.460 -0.292
 -4.636  0.154 -0.359
 -3.759 -0.895 -0.157
 -2.422 -0.645  0.103
 -1.483 -1.796  0.321
 -0.045 -1.377  0.168
  0.317 -0.051  0.229
 -0.625  0.927  0.426
 -1.971  0.665  0.167
 -2.856  1.718 -0.030
  1.735  0.335  0.080
  2.088  1.687  0.144
  3.409  2.059  0.006
  4.381  1.095 -0.194
  4.037 -0.242 -0.257
  2.716 -0.633 -0.122
  2.376 -2.092 -0.197
  0.919 -2.361 -0.035
A1Aa2aa3a(aa2A1)[a+]a1aaaaa31
  4.559 -0.520  0.335
  3.459 -1.510 -0.102
  2.171 -0.712 -0.073
  0.859 -1.142 -0.057
 -0.186 -0.263 -0.030
  0.043  1.092 -0.017
  1.427  1.575 -0.034
  2.466  0.644 -0.061
  3.966  0.843 -0.081
 -1.111  1.734  0.012
 -2.129  0.840  0.019
 -3.521  0.974  0.048
 -4.312 -0.140  0.047
 -3.749 -1.408  0.018
 -2.379 -1.564 -0.010
 -1.559 -0.445 -0.009
A1A[A@H]2AA3=AAA=AA3[A@@H]2A1
  3.195  0.547  0.063
  2.769 -0.947 -0.051
  1.304 -0.844 -0.431
  0.286 -1.626  0.159
 -0.824 -0.808  0.092
 -2.085 -1.152 -0.004
 -3.063 -0.228 -0.095
 -2.691  1.194 -0.105
 -1.389  1.509  0.012
 -0.451  0.522  0.140
  0.966  0.498  0.333
  1.978  1.339 -0.112
A1AA=A2AA3=A(AAA=A3)A[A@H]2A1
  3.404 -0.747 -0.641
  3.549  0.767 -0.446
  2.188  1.379 -0.280
  1.167  0.758  0.244
 -0.066  1.418  0.357
 -1.213  0.676  0.122
 -1.160 -0.698 -0.024
 -2.357 -1.397 -0.229
 -3.516 -0.710 -0.279
 -3.512  0.646 -0.146
 -2.392  1.309  0.050
  0.133 -1.465  0.018
  1.210 -0.661  0.752
  2.560 -1.276  0.497
A1A[A@@H]2Aa3aaaaa3A[A@@H]2A1
  3.253  0.127 -0.910
  2.076 -0.871 -1.044
  1.551 -0.977  0.395
  0.204 -1.617  0.533
 -0.938 -0.703  0.195
 -2.202 -1.268  0.029
 -3.300 -0.464 -0.228
 -3.138  0.905 -0.321
 -1.884  1.460 -0.169
 -0.776  0.657  0.078
  0.563  1.322  0.175
  1.606  0.475  0.905
  2.985  0.954  0.363
a1aaa2AAA3=A(Aa2a1)a1aaaaa1A3
 -3.371  2.183 -0.613
 -4.263  1.133 -0.735
 -3.908 -0.138 -0.322
 -2.648 -0.354  0.229
 -2.188 -1.975  0.737
 -0.829 -2.434 -0.360
  0.345 -1.484 -0.220
  0.453 -0.285  0.402
 -0.536  0.468  0.964
 -1.771  0.697  0.367
 -2.120  1.972 -0.062
  1.861  0.175  0.323
  2.480  1.301  0.838
  3.844  1.445  0.568
  4.540  0.520 -0.174
  3.924 -0.620 -0.701
  2.574 -0.775 -0.438
  1.607 -1.823 -0.804
A1AAa2aa3=Aa4aaaaa4[a+]3aa2A1
  4.340 -1.091 -0.376
  4.592  0.191  0.427
  3.592  1.251 -0.032
  2.190  0.703 -0.005
  1.130  1.617 -0.026
 -0.246  1.115 -0.010
 -1.410  1.737 -0.023
 -2.413  0.827  0.004
 -3.809  0.938  0.007
 -4.580 -0.189  0.039
 -3.996 -1.447  0.068
 -2.623 -1.580  0.066
 -1.822 -0.448  0.034
 -0.479 -0.178 -0.321
  0.608 -1.100  0.045
  1.918 -0.653  0.035
  3.011 -1.691  0.076
A1AA[A@H]2Aa3aaaaa3A[A@@H]2A1
  3.663  0.630  0.293
  3.730 -0.659 -0.318
  2.493 -1.480  0.060
  1.234 -0.715 -0.350
 -0.015 -1.439  0.096
 -1.287 -0.697  0.063
 -2.505 -1.368  0.116
 -3.700 -0.638  0.066
 -3.677  0.740 -0.040
 -2.469  1.426 -0.097
 -1.266  0.717 -0.046
  0.023  1.419 -0.098
  1.256  0.661  0.336
  2.522  1.409 -0.080
A1AAA2(AA1)AAa1aaa3aaaaa3a1A2
  4.302  1.017 -0.881
  3.366  0.380 -1.601
  2.268 -0.139 -1.034
  2.017 -0.042  0.444
  3.136  0.690  1.127
  4.189  1.167  0.448
  1.890 -1.452  1.035
  0.917 -2.204  0.241
 -0.308 -1.552  0.107
 -1.422 -2.340 -0.244
 -2.653 -1.795 -0.409
 -2.835 -0.413 -0.228
 -4.096  0.184 -0.390
 -4.234  1.526 -0.208
 -3.143  2.317  0.147
 -1.907  1.772  0.317
 -1.726  0.390  0.131
 -0.458 -0.201  0.299
  0.694  0.688  0.694
A1A[A@H]2AA3=A(AAA3)A[A@H]2A1
  2.925 -0.133  0.936
  2.642 -1.007 -0.300
  1.305 -0.487 -0.901
  0.274 -1.229 -0.241
 -0.946 -0.651 -0.069
 -1.156  0.660 -0.197
 -2.594  1.001  0.087
 -3.285 -0.333  0.413
 -2.182 -1.362  0.296
 -0.068  1.636 -0.581
  1.290  0.987 -0.449
  1.793  0.919  1.004
A1AAa2a(A1)a1AAAAa1a1AAA=Aa21
 -3.212  1.832 -0.383
 -3.596  0.568  0.398
 -2.712 -0.484  0.011
 -1.381 -0.227  0.009
 -0.886  1.057  0.021
 -1.805  2.253  0.048
  0.496  1.282  0.010
  0.927  2.570  0.024
  2.279  2.827 -0.357
  3.190  1.868  0.420
  2.873  0.439 -0.026
  1.381  0.221 -0.009
  0.902 -1.085 -0.015
  1.771 -2.117 -0.029
  1.307 -3.373 -0.049
 -0.071 -3.663 -0.043
 -0.973 -2.646 -0.024
 -0.483 -1.314 -0.011
A1AA[A@H]2[A@H](A1)Aa1aaaaa21
  3.498 -0.118  0.281
  3.029  1.263 -0.165
  1.569  1.529  0.243
  0.735  0.414 -0.345
  1.180 -0.909  0.337
  2.556 -1.229 -0.220
  0.031 -1.822 -0.090
 -1.176 -0.890 -0.063
 -2.528 -1.168  0.055
 -3.452 -0.137  0.118
 -3.024  1.175  0.066
 -1.674  1.459 -0.071
 -0.745  0.433 -0.147
a1aaa2Aa3aaaa4[a+]aa(a2a1)a34
 -3.654  0.826  0.002
 -3.866 -0.549  0.002
 -2.792 -1.418 -0.000
 -1.489 -0.913 -0.001
 -0.341 -1.852 -0.004
  0.997 -1.246 -0.002
  2.200 -1.962 -0.001
  3.403 -1.249  0.007
  3.441  0.130  0.001
  2.249  0.863 -0.000
  1.871  2.168 -0.001
  0.561  2.247 -0.002
  0.009  0.998 -0.001
 -1.279  0.477 -0.000
 -2.374  1.335  0.002
  1.062  0.141 -0.001
A1AAA2=A(A1)a1aa3aaaaa3aa1AA2
 -3.660 -2.049  0.134
 -4.483 -0.912 -0.489
 -4.135  0.395  0.216
 -2.651  0.654  0.203
 -1.760 -0.336  0.019
 -2.203 -1.733 -0.132
 -0.307 -0.031 -0.011
  0.629 -1.041  0.050
  1.996 -0.719  0.029
  2.977 -1.723  0.098
  4.294 -1.380  0.088
  4.687 -0.045  0.007
  3.766  0.954 -0.065
  2.396  0.639 -0.061
  1.421  1.649 -0.150
  0.102  1.316 -0.130
 -0.893  2.293 -0.238
 -2.173  2.069  0.439
A1[AH2+]A[A@H]2AA[A@@H](A1)A2
  1.916  0.453 -0.017
  0.804  1.137 -0.709
 -0.175  1.662  0.252
 -1.238  0.655  0.629
 -1.684  0.093 -0.749
 -0.799 -1.133 -1.024
  0.095 -1.296  0.164
  1.590 -1.071  0.075
 -0.505 -0.496  1.378
A1=AA[A+]2A(=[A+]a3aaaaa23)A1
 -3.362 -0.149 -0.189
 -3.008  1.127 -0.190
 -1.606  1.599  0.082
 -0.650  0.398  0.393
 -1.099 -0.847  0.038
 -0.065 -1.637  0.011
  1.075 -0.893 -0.013
  2.431 -1.223 -0.051
  3.379 -0.224 -0.071
  2.996  1.109 -0.054
  1.661  1.452 -0.017
  0.691  0.461  0.004
 -2.445 -1.178  0.061
a1aaa2aaa3[a+]a4aaaaa4aa3a2a1
 -3.620 -1.870  0.004
 -4.489 -0.785 -0.001
 -4.011  0.494  0.000
 -2.629  0.717 -0.001
 -2.079  2.068  0.000
 -0.746  2.273  0.000
  0.177  1.199  0.000
  1.370  1.448  0.000
  2.264  0.627  0.000
  3.612  1.019  0.001
  4.600  0.059  0.001
  4.296 -1.309  0.000
  3.008 -1.743 -0.001
  1.962 -0.807 -0.001
  0.610 -1.191 -0.001
 -0.304 -0.134  0.000
 -1.748 -0.387 -0.001
 -2.267 -1.682 -0.001
A1AAA2=A(A1)a1aaa3AAAAa3a1AA2
 -4.160 -1.186  0.437
 -4.614  0.021 -0.394
 -3.787  1.234  0.029
 -2.316  0.910  0.003
 -1.850 -0.358 -0.001
 -2.746 -1.565 -0.001
 -0.396 -0.564 -0.012
  0.144 -1.856 -0.006
  1.498 -2.023 -0.007
  2.351 -0.916 -0.008
  3.695 -1.121 -0.002
  4.525 -0.017 -0.367
  4.094  1.167  0.394
  2.742  1.568 -0.019
  1.832  0.366 -0.012
  0.457  0.553 -0.011
 -0.072  1.795 -0.015
 -1.398  1.988 -0.010
A1AAA2(AA1)Aa1aaaaa1a1aaaaa21
  3.696  1.469  0.540
  2.358  1.803  1.202
  1.497  0.541  1.278
  1.243  0.011 -0.137
  2.585 -0.327 -0.794
  3.447  0.934 -0.871
  0.548  1.092 -0.942
 -0.873  1.281 -0.484
 -1.444  2.537 -0.486
 -2.757  2.702 -0.082
 -3.507  1.613  0.324
 -2.945  0.352  0.338
 -1.619  0.184 -0.042
 -0.977 -1.148 -0.003
 -1.710 -2.269  0.087
 -1.143 -3.444  0.088
  0.197 -3.589  0.043
  1.000 -2.503 -0.002
  0.402 -1.233 -0.060
A1=AAA2(AA1)a1aaaaa1a1aaaaa21
 -2.810 -2.132  0.001
 -2.130 -2.086  1.137
 -0.962 -1.447  1.201
 -0.418 -0.750 -0.018
 -0.947 -1.393 -1.230
 -2.308 -1.534 -1.118
  1.087 -0.794 -0.020
  1.987 -1.839 -0.040
  3.346 -1.584 -0.032
  3.807 -0.280 -0.015
  2.915  0.772  0.001
  1.542  0.522 -0.001
  0.381  1.446  0.012
  0.316  2.840  0.033
 -0.910  3.473  0.041
 -2.078  2.731  0.031
 -2.021  1.348  0.012
 -0.799  0.708  0.002
a1aaa2a[a+]3aaa4aaaaa4a3aa2a1
 -4.326  1.329 -0.079
 -4.683 -0.010  0.083
 -3.729 -1.004  0.156
 -2.367 -0.654  0.063
 -1.339 -1.588  0.117
 -0.062 -1.215  0.043
  0.835 -2.226  0.017
  2.158 -2.033 -0.103
  2.676 -0.666 -0.095
  4.046 -0.413 -0.177
  4.506  0.867 -0.054
  3.620  1.903  0.208
  2.262  1.672  0.287
  1.752  0.399  0.046
  0.318  0.083 -0.031
 -0.640  1.083 -0.202
 -2.008  0.756 -0.112
 -3.025  1.719 -0.175
A1=A[A@H]2AA[A@@H](A1)[AH2+]2
  1.637 -0.239  0.423
  0.888 -1.291  0.155
 -0.481 -1.115 -0.472
 -1.421 -0.665  0.678
 -1.199  0.859  0.775
 -0.238  1.199 -0.380
  1.206  1.169  0.124
 -0.393  0.085 -1.306
A1AA[A@@H]2AAA[AH2+][A@@H]2A1
  2.227 -0.510  0.492
  2.054  1.010  0.502
  0.563  1.353  0.512
 -0.101  0.773 -0.736
 -1.595  1.110 -0.714
 -2.237  0.460  0.515
 -2.001 -1.050  0.469
 -0.545 -1.310  0.471
  0.072 -0.748 -0.749
  1.563 -1.091 -0.758
A1=Aa2aa3a(aaa4aaaaa34)aa2AA1
  4.302 -1.370  0.342
  3.056 -1.741  0.078
  1.996 -0.716 -0.028
  0.659 -1.063  0.139
 -0.331 -0.099 -0.020
  0.064  1.260 -0.142
 -0.895  2.278  0.059
 -2.199  1.988  0.249
 -2.669  0.657  0.205
 -4.028  0.375  0.399
 -4.498 -0.881  0.154
 -3.637 -1.877 -0.288
 -2.301 -1.629 -0.450
 -1.764 -0.398 -0.085
  1.408  1.577 -0.394
  2.364  0.616 -0.295
  3.828  0.944 -0.442
  4.648  0.081  0.520
A1=AA=A2A(A1)Aa1aa3aaaaa3aa21
  4.602  0.275  0.001
  3.972  1.510 -0.000
  2.564  1.557 -0.001
  1.837  0.395 -0.001
  2.470 -0.815  0.000
  3.817 -0.895  0.001
  1.455 -1.877  0.001
  0.115 -1.188 -0.000
 -1.162 -1.654  0.000
 -2.213 -0.715 -0.001
 -3.556 -1.123  0.000
 -4.544 -0.186 -0.000
 -4.241  1.174 -0.000
 -2.951  1.606  0.003
 -1.900  0.668 -0.001
 -0.627  1.066 -0.001
  0.369  0.194 -0.001
a1aaa2AA[A@H]3a4aaaaa4AA3a2a1
 -3.757  1.520 -0.003
 -4.389  0.302 -0.178
 -3.656 -0.869 -0.199
 -2.279 -0.835 -0.054
 -1.506 -2.125 -0.078
 -0.025 -1.902 -0.385
  0.516 -0.813  0.545
  1.939 -0.472  0.257
  3.086 -1.240  0.229
  4.281 -0.592 -0.068
  4.334  0.763 -0.323
  3.183  1.558 -0.304
  1.968  0.906 -0.018
  0.599  1.427  0.067
 -0.257  0.413  0.247
 -1.648  0.393  0.115
 -2.383  1.566  0.144
A1AAa2a(=[A+]1)[aH+]a1aaaaa21
  3.405 -0.129 -0.235
  2.933  1.131  0.493
  1.599  1.600 -0.107
  0.682  0.453 -0.090
  1.126 -0.857 -0.099
  2.407 -1.249 -0.143
  0.048 -1.619  0.302
 -1.101 -0.906 -0.034
 -2.447 -1.249  0.010
 -3.364 -0.208  0.019
 -2.965  1.114 -0.009
 -1.625  1.473 -0.048
 -0.693  0.441 -0.057
a1aaa2A[A@]3(AA=AA3)[AH+]a2a1
 -3.431 -0.920  0.121
 -3.650  0.440  0.238
 -2.563  1.299  0.234
 -1.291  0.791  0.116
  0.314  1.564  0.075
  1.303  0.043 -0.099
  2.205  0.088 -1.240
  3.549 -0.005 -0.915
  3.976 -0.123  0.312
  2.477 -0.126  1.289
  0.310 -1.043 -0.124
 -1.036 -0.581 -0.004
 -2.157 -1.427  0.002
A1=Aa2a(AA1)aaa1aa3aaaaa3aa21
 -3.553 -1.989 -0.172
 -2.307 -1.674 -0.518
 -1.761 -0.354 -0.170
 -2.664  0.694 -0.024
 -4.144  0.410 -0.063
 -4.413 -0.973  0.532
 -2.220  2.003  0.117
 -0.903  2.328  0.100
  0.086  1.329 -0.019
  1.436  1.664 -0.096
  2.402  0.659 -0.061
  3.778  0.951 -0.167
  4.690 -0.052 -0.068
  4.301 -1.374  0.128
  2.990 -1.727  0.216
  1.989 -0.740  0.106
  0.629 -1.069  0.158
 -0.334 -0.084  0.001
a1aaa2A=a3a4aaaaa4aa[a+]3a2a1
  4.244  0.702  0.034
  4.368 -0.680  0.019
  3.259 -1.478  0.009
  1.984 -0.901  0.013
  0.732 -1.418  0.006
 -0.148 -0.445  0.015
 -1.620 -0.427  0.012
 -2.368 -1.601 -0.002
 -3.745 -1.530 -0.004
 -4.387 -0.299  0.008
 -3.666  0.873  0.023
 -2.269  0.827  0.025
 -1.526  1.961  0.044
 -0.218  1.934  0.041
  0.500  0.694 -0.316
  1.859  0.499  0.028
  2.998  1.293  0.038
A1AA2=AA3=A(AAa4aaaaa34)AA2A1
  4.864  0.249  0.071
  3.675  1.579  0.154
  2.195  0.592  0.040
  0.937  0.917  0.042
 -0.085  0.026 -0.054
  0.166 -1.288 -0.178
 -0.953 -2.281 -0.317
 -2.160 -1.862  0.518
 -2.508 -0.423  0.243
 -3.823 -0.007  0.255
 -4.131  1.320  0.012
 -3.124  2.236 -0.237
 -1.805  1.829 -0.254
 -1.493  0.494 -0.019
  1.603 -1.751 -0.179
  2.657 -0.706 -0.060
  3.979 -0.916 -0.045
a1aaa2[aH]a3=[A+]A=A[a+]3a2a1
 -2.758  1.094 -0.029
 -3.121 -0.243 -0.008
 -2.152 -1.226  0.002
 -0.809 -0.875 -0.009
  0.364 -1.622 -0.004
  1.432 -0.746 -0.028
  2.746 -0.693 -0.043
  3.141  0.596 -0.066
  2.030  1.376 -0.066
  1.000  0.416  0.304
 -0.444  0.472 -0.026
 -1.425  1.453 -0.031
A1A[A@@H]2AAa3aaaaa3[A@@H]2A1
  2.291  1.175 -1.032
  2.232 -0.367 -0.957
  1.921 -0.606  0.541
  1.149 -1.906  0.716
  0.017 -1.911 -0.154
 -0.821 -0.844 -0.075
 -2.138 -1.000 -0.492
 -3.016  0.063 -0.430
 -2.581  1.285  0.049
 -1.274  1.442  0.464
 -0.386  0.377  0.404
  1.029  0.605  0.870
  1.580  1.691  0.100
A1AA[A@H]2AAa3aaaaa3[A@@H]2A1
 -2.872  1.595 -0.143
 -3.487  0.395  0.563
 -2.871 -0.927  0.102
 -1.359 -0.876  0.126
 -0.701 -2.126 -0.454
  0.737 -2.191  0.062
  1.410 -0.846  0.037
  2.778 -0.813  0.293
  3.468  0.380  0.284
  2.800  1.560  0.018
  1.443  1.534 -0.236
  0.750  0.335 -0.224
 -0.738  0.357 -0.507
 -1.359  1.622  0.082
A1AAA2=AA3=A(AAAA3)A[A@@H]2A1
 -3.744  0.649 -0.336
 -3.653 -0.738  0.309
 -2.430 -1.459 -0.259
 -1.190 -0.645  0.013
 -0.000 -1.296  0.185
  1.190 -0.645  0.011
  1.244  0.702  0.089
  2.459  1.390 -0.082
  3.744  0.649 -0.336
  3.654 -0.739  0.305
  2.430 -1.459 -0.260
 -0.001  1.505  0.359
 -1.244  0.702  0.086
 -2.458  1.389 -0.088
[AH2+]1AAa2a(A1)[aH]a1aaaaa21
 -3.377 -0.125  0.401
 -3.061  1.084 -0.393
 -1.680  1.603  0.031
 -0.721  0.440  0.016
 -1.109 -0.851 -0.040
 -2.560 -1.272 -0.063
 -0.009 -1.658 -0.057
  1.136 -0.892 -0.023
  2.492 -1.201 -0.023
  3.426 -0.189  0.012
  3.027  1.140  0.053
  1.701  1.467  0.059
  0.736  0.458  0.023
A1AA[A+]2[A@@H](A1)Aa1aaaaa21
  3.278 -0.084  0.366
  2.954  1.259 -0.218
  1.453  1.531 -0.307
  0.729  0.351  0.241
  1.181 -0.856 -0.465
  2.458 -1.155  0.196
  0.071 -1.852 -0.072
 -1.138 -0.915  0.005
 -2.484 -1.202 -0.055
 -3.365 -0.127 -0.019
 -2.910  1.172  0.072
 -1.560  1.473  0.143
 -0.661  0.405  0.119
A1=AA2Aa3a(A=A2AA1)aa1AAAAa31
  4.232 -1.072  0.129
  3.034 -1.439 -0.210
  1.963 -0.536 -0.160
  0.700 -1.005 -0.138
 -0.389 -0.077 -0.067
 -0.031  1.281 -0.034
  1.238  1.675 -0.071
  2.207  0.805 -0.132
  3.644  1.271 -0.170
  4.438  0.240  0.532
 -1.593  2.118  0.058
 -2.655  0.698  0.051
 -4.152  0.674  0.111
 -4.631 -0.727 -0.295
 -3.810 -1.768  0.472
 -2.373 -1.784 -0.051
 -1.823 -0.361 -0.021
A1A=Aa2[aH]a3aa4aaaaa4aa3a2A1
  4.027 -1.345 -0.001
  4.498 -0.075 -0.001
  3.709  0.962 -0.001
  2.373  0.826  0.000
  1.350  1.738 -0.001
  0.127  1.097  0.005
 -1.110  1.553  0.000
 -2.138  0.696  0.000
 -3.464  1.162 -0.001
 -4.494  0.272 -0.001
 -4.255 -1.101 -0.001
 -2.986 -1.591  0.000
 -1.895 -0.702  0.000
 -0.639 -1.158  0.001
  0.367 -0.303  0.000
  1.827 -0.462  0.000
  2.695 -1.575  0.000
a1aaa2A[A@H]3AAA[A@H](A3)a2a1
  2.831 -0.779 -0.110
  2.925  0.568 -0.394
  1.798  1.383 -0.278
  0.572  0.828  0.128
 -0.499  1.648  0.253
 -1.795  1.079  0.407
 -2.371  0.606 -0.922
 -1.544 -0.545 -1.492
 -1.489 -1.691 -0.477
 -0.814 -1.165  0.801
 -1.722 -0.083  1.401
  0.494 -0.527  0.394
  1.620 -1.323  0.286
A1[AH2+]Aa2aa3aaa4aaaa4a3a2A1
 -2.934 -1.970  0.437
 -3.832 -1.131 -0.382
 -3.691  0.292  0.013
 -2.232  0.625  0.011
 -1.466  2.221  0.022
  0.232  1.702  0.010
  1.399  2.342  0.011
  2.547  1.706  0.002
  2.601  0.338 -0.011
  3.621 -0.576 -0.023
  3.073 -1.768 -0.033
  1.788 -1.671 -0.028
  1.443 -0.407 -0.014
  0.145  0.302 -0.001
 -1.204 -0.254 -0.001
 -1.487 -1.754 -0.013
A1AA[A@@H]2AA[AH2+]A[A@@H]2A1
  2.213  0.555 -0.518
  2.078 -0.969 -0.512
  0.595 -1.344 -0.509
 -0.073 -0.779  0.747
 -1.564 -1.134  0.724
 -2.213 -0.496 -0.506
 -2.050  0.970 -0.453
 -0.619  1.331 -0.471
  0.074  0.745  0.760
  1.555  1.122  0.741
a1aaa2A=A3a4aaaaa4AA[A+]3a2a1
  4.227  0.648 -0.057
  4.320 -0.728  0.067
  3.211 -1.535  0.118
  1.961 -0.906  0.038
  0.709 -1.397  0.066
 -0.143 -0.415 -0.029
 -1.620 -0.436 -0.019
 -2.356 -1.606 -0.120
 -3.737 -1.542 -0.121
 -4.378 -0.319 -0.025
 -3.654  0.852  0.092
 -2.269  0.808  0.104
 -1.508  1.964  0.249
 -0.162  2.065 -0.328
  0.522  0.753  0.200
  1.864  0.504 -0.093
  3.006  1.297 -0.141
A1AA[AH+]2AAa3aaaaa3[A@@H]2A1
  2.854  1.629  0.016
  3.488  0.329 -0.487
  2.819 -0.863  0.203
  1.374 -0.848 -0.118
  0.715 -2.047  0.440
 -0.667 -2.161 -0.205
 -1.401 -0.849 -0.092
 -2.773 -0.841 -0.293
 -3.488  0.340 -0.203
 -2.822  1.527  0.091
 -1.454  1.514  0.292
 -0.738  0.313  0.181
  0.745  0.364  0.433
  1.346  1.593 -0.252
A1AA=A2AA3=A(AA=AA3)A[A@H]2A1
 -3.415 -0.747  0.642
 -3.564  0.764  0.426
 -2.203  1.379  0.270
 -1.178  0.756 -0.242
  0.058  1.413 -0.348
  1.199  0.672 -0.119
  1.156 -0.679  0.023
  2.370 -1.377  0.217
  3.528 -0.702  0.270
  3.555  0.608  0.143
  2.408  1.319 -0.042
 -0.131 -1.457 -0.008
 -1.216 -0.666 -0.744
 -2.561 -1.287 -0.484
A1=[A+]A[A+]2A(=Aa3aaaaa23)A1
  3.317 -0.211  0.095
  3.069  1.105  0.089
  1.646  1.543 -0.183
  0.668  0.394  0.243
  1.060 -0.877 -0.079
  0.007 -1.644 -0.022
 -1.103 -0.878 -0.006
 -2.462 -1.206  0.051
 -3.362 -0.155  0.051
 -2.948  1.165 -0.004
 -1.608  1.513 -0.060
 -0.684  0.476 -0.062
  2.403 -1.228 -0.107
A1AA[A@@H]2AAa3aaaaa3[A@H]2A1
 -2.877 -1.590 -0.149
 -3.480 -0.395  0.577
 -2.868  0.929  0.116
 -1.357  0.876  0.122
 -0.702  2.126 -0.460
  0.737  2.191  0.057
  1.410  0.845  0.035
  2.777  0.814  0.292
  3.467 -0.379  0.287
  2.799 -1.561  0.024
  1.442 -1.535 -0.231
  0.750 -0.336 -0.223
 -0.737 -0.357 -0.509
 -1.363 -1.626  0.062
A1AAA2=A(A1)Aa1aa3aaaaa3a1A2
 -4.561 -0.317  0.275
 -4.406  1.055 -0.390
 -3.013  1.562 -0.141
 -1.933  0.679  0.053
 -2.114 -0.657 -0.002
 -3.478 -1.245 -0.279
 -1.076 -1.538  0.184
  0.218 -1.051  0.115
  1.336 -1.711 -0.014
  2.367 -0.843 -0.048
  3.747 -1.037 -0.172
  4.542  0.094 -0.172
  4.009  1.366 -0.055
  2.646  1.582  0.069
  1.825  0.461  0.072
  0.473  0.301  0.175
 -0.582  1.300  0.325
A1AAa2a[a+]a3aa4aaaaa4a3a2A1
 -2.808  1.975 -0.408
 -3.722  1.171  0.347
 -3.702 -0.205 -0.029
 -2.289 -0.729 -0.015
 -2.086 -2.114 -0.019
 -0.851 -2.688 -0.012
  0.196 -1.827 -0.003
  1.945 -2.137  0.004
  2.529 -0.464  0.015
  3.782  0.126  0.024
  3.855  1.455  0.031
  2.750  2.178  0.028
  1.549  1.656  0.020
  1.365  0.317  0.012
  0.091 -0.426  0.002
 -1.220  0.111 -0.002
 -1.382  1.608  0.011
[AH2+]1AAA2(AA1)A=Aa1aaaaa21
  3.481 -0.661 -0.001
  2.869 -0.073 -1.212
  1.386 -0.451 -1.252
  0.695  0.085 -0.000
  1.387 -0.455  1.251
  2.870 -0.077  1.212
  0.717  1.593  0.003
 -0.533  2.023  0.002
 -1.482  0.894 -0.000
 -2.878  0.849 -0.001
 -3.527 -0.369 -0.002
 -2.802 -1.547  0.003
 -1.418 -1.511 -0.002
 -0.761 -0.303 -0.000
A1AA[A@H]2Aa3aaaa3A[A@@H]2A1
 -3.471 -0.744  0.259
 -3.413  0.610 -0.456
 -2.208  1.398  0.061
 -0.910  0.675 -0.299
  0.276  1.519  0.194
  1.531  0.695  0.080
  2.867  1.133  0.109
  3.636  0.036 -0.031
  2.832 -1.037 -0.142
  1.554 -0.644 -0.075
  0.317 -1.503 -0.153
 -0.872 -0.696  0.388
 -2.145 -1.443  0.061
a1aaa2AA3A(=Aa2a1)Aa1aaaaa31
  4.519 -0.223 -0.001
  4.267  1.074 -0.001
  3.040  1.557  0.000
  1.952  0.691  0.000
  0.561  1.164  0.001
 -0.424  0.227  0.000
 -0.105 -1.107  0.000
  1.129 -1.543  0.000
  2.179 -0.706  0.000
  3.504 -1.158  0.000
 -1.387 -1.870  0.000
 -2.448 -0.845  0.000
 -3.841 -0.923  0.000
 -4.591  0.235 -0.001
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a1aaa2AAA3=A(Aa4aaaa4A3)a2a1
 -3.238 -1.979  0.213
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 -0.738  2.264  0.360
  0.329  1.235  0.067
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  0.911 -1.048 -0.358
  2.248 -0.740 -0.160
  3.295 -1.514 -0.088
  4.386 -0.772  0.127
  4.042  0.491  0.192
  2.661  0.542  0.006
  1.764  1.691 -0.021
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A1=Aa2aaa3A=AA[A-]a3a2[A-]A1
 -3.514  0.297  0.008
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  0.684 -2.062 -0.065
  1.382 -0.855 -0.126
  2.848 -0.821 -0.295
  3.514  0.293 -0.015
  2.793  1.527  0.462
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  0.688  0.364 -0.050
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a1aaa2AA3=AAa4aaaaa4A3=Aa2a1
 -4.203  1.442  0.000
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  0.806 -2.354  0.000
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  4.027 -0.397  0.001
  4.454  0.915  0.000
  3.538  1.955 -0.001
  2.183  1.694 -0.001
  1.733  0.377  0.000
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a1aaa2A=A3AAA[A@H]3[AH+]a2a1
  3.300 -0.573 -0.164
  3.229  0.808 -0.197
  2.014  1.449 -0.072
  0.841  0.704  0.091
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 -3.537 -0.001 -0.384
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  0.923 -0.695  0.134
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a1aaa2Aa3[aH]a4aaaaa4a3Aa2a1
  4.204  1.089  0.000
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A1A[A@H]2AA3=AAA=AA3[A@H]2A1
 -2.749  0.474 -0.858
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  0.638 -0.781 -0.056
  1.830 -1.242 -0.389
  2.915 -0.445 -0.383
  2.761  0.965 -0.001
  1.529  1.396  0.334
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a1aaa2a(a1)Aa1aaaa3AAA=A2a13
  4.001 -0.489  0.001
  3.782  0.884  0.001
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  1.633 -0.893 -0.001
  2.938 -1.369 -0.000
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  0.017  0.982 -0.001
 -1.041 -0.041 -0.001
A1=Aa2aa3a(aa2AA1)aa1AAAAa31
  4.364  1.086  0.032
  3.105  1.632  0.040
  1.960  0.704  0.017
  0.655  1.187  0.024
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  1.143 -1.570 -0.033
  2.207 -0.682 -0.011
  3.472 -1.152 -0.017
  4.510 -0.310  0.004
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 -4.602  0.128  0.423
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A1=AA2[A@@H](AAAa3aaaaa23)A1
  2.899 -1.245  0.447
  1.684 -1.344  0.899
  0.819 -0.576  0.168
  1.654  0.252 -0.730
  1.747  1.667 -0.234
  0.477  2.485 -0.167
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  2.959 -0.372 -0.669
A1AA[A@@H]2Aa3aaaa3A[A@H]2A1
  3.415  0.772 -0.156
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  0.932  0.696 -0.423
  2.104  1.501  0.143
A1AA[A@@H]2A=a3aaaa3[A@H]2A1
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  0.394 -1.699 -0.039
  1.362 -0.818  0.044
  3.135 -0.659 -0.003
  3.212  1.123 -0.082
  1.904  1.461 -0.033
  0.944  0.507  0.111
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A1AA=AAA[A@@H]2A[A@H]2AAA=A1
  2.289 -0.317 -0.369
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  1.007 -2.429 -0.573
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  0.885  2.108 -0.669
  1.894  1.953  0.439
  2.547  0.826  0.578
A1AA=A2Aa3[aH]aaa3A[A@@H]2A1
  3.120  0.727 -0.642
  3.263 -0.786 -0.432
  1.904 -1.395 -0.246
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  0.924  0.663  0.747
  2.278  1.269  0.491
A1AA=A2AA3=A(AAAA3)A[A@H]2A1
  3.411  0.746  0.641
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  0.136  1.460 -0.014
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a1aaa2a(a1)AAa1a2aaa2aaaaa12
  4.603 -0.082  0.002
  4.116  1.216  0.002
  2.752  1.457  0.001
  1.866  0.380  0.000
  2.364 -0.940 -0.001
  3.740 -1.159  0.000
  1.401 -2.050 -0.001
  0.083 -1.798 -0.001
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A1AA[AH+]2AAa3aaaaa3[A@H]2A1
 -2.854  1.628  0.016
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 -1.374 -0.849 -0.119
 -0.715 -2.048  0.438
  0.666 -2.162 -0.208
  1.400 -0.850 -0.094
  2.774 -0.844 -0.291
  3.488  0.338 -0.202
  2.823  1.525  0.088
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  0.741  0.326  0.197
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A1AAa2aa3[a+]a4aaaaa4a3aa2A1
  4.339 -1.087 -0.394
  4.589  0.192  0.414
  3.591  1.253 -0.043
  2.189  0.705 -0.019
  1.128  1.620 -0.039
 -0.248  1.118 -0.026
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  0.606 -1.097  0.022
  1.916 -0.650  0.015
  3.009 -1.688  0.053
a1aaa2A=A[A+]3AAA[A@@H]3a2a1
 -2.600 -1.346 -0.049
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 -2.324  1.011 -0.388
 -0.990  0.911  0.012
 -0.134  2.115  0.050
  1.206  1.970  0.083
  1.857  0.638  0.410
  2.861  0.115 -0.568
  2.423 -1.326 -0.948
  1.603 -1.747  0.300
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A1AA[A@H]2A=a3aaaa3[A@@H]2A1
  2.857 -1.018 -0.205
  3.201  0.404  0.226
  2.140  1.411 -0.264
  0.822  0.952  0.317
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  0.493 -0.401 -0.366
  1.435 -1.425  0.224
A1=AA=A2[A@@H](A1)Aa1aaaaa21
  3.453  0.054  0.151
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  1.631 -1.456 -0.115
  0.741 -0.405 -0.074
  1.159  0.898 -0.060
  2.617  1.282 -0.100
  0.037  1.749 -0.009
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A1=AA[a+]2a(A1)[aH]a1aaaaa21
 -3.348 -0.169  0.154
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  1.107 -0.913  0.005
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A1AA[A@H]2AA[AH2+]A[A@@H]2A1
  2.478  0.758  0.282
  2.509 -0.674 -0.255
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  1.216  1.467 -0.217
A1AA2AAAa3aa4A=AAAa4a(A1)a23
 -1.510 -2.821 -0.293
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 -1.915  2.364 -0.148
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  0.477  1.867 -0.029
  1.576  1.009  0.014
  2.942  1.531  0.100
  3.960  0.629  0.124
  3.672 -0.748  0.065
  2.425 -1.226 -0.010
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A1AAa2aaa3[aH]a4aaaaa4a3a2A1
 -2.873  2.217 -0.315
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  0.228 -1.649 -0.011
  1.582 -1.924  0.011
  2.308 -0.749  0.015
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  4.137  0.805  0.030
  3.246  1.870  0.017
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  1.407  0.330 -0.000
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A1AA2=A(A1)a1aaa3AAAAa3a1AA2
  4.470 -0.650  0.318
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  0.633 -0.612 -0.055
  0.065 -1.890 -0.086
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 -3.467 -1.083  0.001
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a1aaa2[A@H]3A=A[A@H](A3)a2a1
  2.557  0.695  0.094
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  1.369 -1.394 -0.030
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 -1.949 -0.661  1.006
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  0.185  0.694 -0.158
  1.361  1.387 -0.034
A1AA2AAA3AAA[A@@H]3[A@@H]2A1
  2.494  1.321 -0.597
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  1.006  1.630 -0.288
A1AA[a+]2a(=A1)[aH]a1aaaaa21
  3.419  0.124  0.168
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  1.605 -1.600  0.093
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a1aa[a+]2a(=[A+]a3aaaaa23)a1
  3.430  0.137  0.039
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  0.674 -0.374 -0.310
  1.079  0.871  0.021
  0.011  1.648  0.009
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  2.512  1.187  0.024
a1aaa2aa3[aH]a4aaaaa4a3aa2a1
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  4.573  0.124 -0.005
  4.030  1.400 -0.005
  2.662  1.571 -0.000
  1.826  0.457  0.006
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A1AA[A@@H]2AA[AH2+]A[A@H]2A1
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A1A=A2A3AA[AH+](AA3)[A@H]2A1
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A1AA[A@@H]2A[AH2+]A[A@@H]2A1
  2.166 -0.707  0.001
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A1AA[A+]2A(=[A+]a3aaaaa23)A1
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  2.442 -1.224  0.034
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A1A[A@@H]2[AH2+]A[A@H](A1)A2
  1.626  0.084  0.601
  1.024  1.323 -0.039
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  1.104 -1.240  0.078
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a1aaa2AAA3=A(Aa4aaaaa34)a2a1
 -3.812 -1.518  0.184
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  2.105 -0.957 -0.085
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  4.447 -0.654 -0.078
  4.279  0.711  0.085
  3.018  1.291  0.170
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a1aaa2Aa3a(aaa4aaaaa34)Aa2a1
 -4.764  0.024  0.004
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  0.393  0.021  0.004
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a1aaa2a(a1)aaa1a2aaa2aaaaa12
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  3.766  1.141 -0.000
  1.485  2.037 -0.000
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a1aaa2a(a1)Aa1aaaaa1a1aaaa21
  2.916 -2.325 -0.276
  3.436 -1.185 -0.863
  2.776  0.024 -0.745
  1.581  0.091 -0.032
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  1.735 -2.263  0.443
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 -3.583 -0.601 -0.866
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  0.849  1.396  0.042
A1=AA[A@@]2(AA1)AAa1aaaaa1A2
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A1A[A@H]2AA[A@@H](A1)[AH2+]2
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A1AAa2aa3a(aa2A1)aa1AA=AAa31
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  2.747 -1.507 -0.035
  1.871 -0.445 -0.018
A1AA2=A(A1)a1aa3AAAAa3aa1AA2
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  1.784 -0.696  0.001
  2.866 -1.747  0.019
  4.147 -1.141 -0.367
  4.384  0.085  0.412
  3.407  1.060  0.039
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  1.109  1.621  0.006
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A1AAA2=A(A1)Aa1aa3AAAa3aa1A2
  4.567  0.605 -0.615
  4.527 -0.762  0.076
  3.236 -1.474 -0.332
  2.045 -0.633  0.064
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  3.326  1.372 -0.248
  0.932  1.555  0.445
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A1AA[a+]2a(AA1)[aH]a1aaaaa21
 -3.634  0.603 -0.250
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  3.189  1.220 -0.154
  1.834  1.478 -0.118
  0.929  0.416 -0.009
A1A[A@@H]2AA[A@H](A1)[AH2+]2
  1.507  0.003 -0.663
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  1.089  1.256  0.112
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A1[AH2+]Aa2a(A1)aaa1A=AAAa21
  3.407 -0.373  0.382
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  0.689 -0.364  0.017
  1.391  0.828 -0.013
  2.754  0.835 -0.014
  0.712  2.047 -0.046
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A1[A@H]2AA3A[A@@H]1AA(=A3)A2
  0.832  1.295  0.823
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  0.214 -0.498 -1.169
 -0.888 -1.068 -0.940
  1.610 -0.477 -0.717
[AH2+]1AAA2(AA1)AAa1aaaaa1A2
  3.545 -0.897 -0.541
  2.311 -0.985 -1.346
  1.531  0.327 -1.239
  1.183  0.593  0.226
  2.466  0.627  1.057
  3.218 -0.695  0.884
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A1AAa2aa3a(aa2A1)aa1AAA=Aa31
  4.528  0.275  0.410
  4.317 -0.932 -0.331
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A1AA=A2[A@@H](A1)AAa1aaaaa21
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a1aaa2AA3=A(Aa2a1)a1aaaaa1A3
  4.296 -1.186 -0.001
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  3.604  1.110  0.000
  2.271  0.700  0.001
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A1A[A@@H]2Aa3aaaaa3[A@@H]2A1
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  0.612 -0.805  0.044
  1.861 -1.316  0.388
  2.973 -0.500  0.373
  2.861  0.828  0.005
  1.624  1.343 -0.340
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[AH2+]1A[A@@H]2AA[A@H](A1)A2
  1.664  0.001  0.467
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  1.077 -1.248  0.023
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A1AA[A@@H]2AAA[AH2+][A@H]2A1
  2.470 -0.753  0.282
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  1.263  1.434  0.204
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A1AA[A@@H]2AA[AH2+][A@@H]2A1
  1.883 -1.050  0.222
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  0.409 -1.429  0.335
A1AA[A@H]2AAA[AH2+][A@@H]2A1
  2.470 -0.753 -0.282
  2.501  0.672  0.275
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  1.209 -1.467  0.209
a1aaa2A=A[A@@H]3AAA[A+]3a2a1
  2.608  1.439  0.145
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  0.475  0.410 -0.195
  1.244  1.549 -0.058
A1AAA2=A(A1)[AH+]a1aaaaa1AA2
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 -1.475  0.809 -0.003
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  3.251 -1.303 -0.620
  3.684  0.008 -0.689
  2.876  1.037 -0.235
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a1aaa2a(a1)a1aaaaa1a1aaaaa21
 -3.580  1.127 -0.004
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 -2.824 -0.019 -0.004
 -0.695 -1.232  0.000
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 -0.669 -3.633  0.001
  0.717 -3.621  0.001
  1.405 -2.427 -0.004
  0.706 -1.218  0.001
  1.424  0.068  0.001
  2.819  0.009  0.004
  3.567  1.160  0.003
  2.911  2.371 -0.003
  1.524  2.454 -0.007
  0.732  1.309 -0.001
a1aaa2[AH+]AA3=AA=A[A+]3a2a1
 -2.653  1.429 -0.131
 -3.238  0.179 -0.041
 -2.453 -0.954  0.071
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 -0.294 -2.036  0.272