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-VENDOR: http://joelib.sf.net
-RELEASE_VERSION: $Revision: 1.2 $
-RELEASE_DATE: $Date: 2005/01/07 07:18:15 $
-
-#########################################################################
-# Copyright OELIB: OpenEye Scientific Software, Santa Fe,
-# U.S.A., 1999,2000,2001
-# Copyright JOELIB/JOELib2: Dept. Computer Architecture, University of
-# Tuebingen, Germany, 2001,2002,2003,2004,2005
-# Copyright JOELIB/JOELib2: ALTANA PHARMA AG, Konstanz, Germany,
-# 2003,2004,2005
-#
-# This program is free software; you can redistribute it and/or modify
-# it under the terms of the GNU General Public License as published by
-# the Free Software Foundation version 2 of the License.
-#
-# This program is distributed in the hope that it will be useful,
-# but WITHOUT ANY WARRANTY; without even the implied warranty of
-# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
-# GNU General Public License for more details.
-########################################################################
-
-#cyclopropane
-1 [O,N,C]1~C~C1
- -1.087 0.515 1.689
- -0.366 0.112 0.388
- -1.903 0.058 0.465
-#5 membered aromatic
-1 a1aaaa1
- -1.681 0.543 1.863
- -0.587 0.320 1.034
- -1.064 -0.122 -0.194
- -2.451 -0.171 -0.125
- -2.832 0.240 1.147
-#furan and pyrole
-2 [O,N]1CCCC1
- -0.701 2.030 0.002
- 0.474 1.128 -0.196
- -0.012 -0.235 0.303
- -1.396 -0.233 -0.303
- -1.879 1.130 0.197
- 1.298 4.030 1.000
- 2.474 3.128 1.197
- 1.988 1.765 0.698
- 0.604 1.767 1.304
- 0.121 3.130 0.804
-#planar 5 membered ring
-1 [N,O]1[CX3][CX3][a,A]=,:[a,A]1
- -1.340 -0.837 0.812
- 0.040 -0.970 0.586
- 0.581 0.160 -0.228
- -0.711 0.948 -0.423
- -1.756 0.359 0.171
-#planar 5 membered ring
-1 [A]1=[A][A]=[A][A]1
- -1.340 -0.837 0.812
- 0.040 -0.970 0.586
- 0.581 0.160 -0.228
- -0.711 0.948 -0.423
- -1.756 0.359 0.171
-#planar 5 membered ring
-1 a1aaaa1
- -1.340 -0.837 0.812
- 0.040 -0.970 0.586
- 0.581 0.160 -0.228
- -0.711 0.948 -0.423
- -1.756 0.359 0.171
-#diazeneone (planar 5 ring)
-1 [C^2]1(NN=CC1)
- -3.013 2.955 0.673
- -1.925 2.096 0.474
- -2.425 0.859 0.176
- -3.707 0.862 0.168
- -4.294 2.234 0.492
-#6 membered aromatic
-1 a1aaaaa1
- -1.204 1.354 0.000
- 0.000 0.659 0.000
- 0.000 -0.732 0.000
- -1.204 -1.427 0.000
- -2.408 -0.732 0.000
- -2.408 0.658 0.000
-#cyclohexene
-2 [CX4]1[CX4]C=C[CX4][CX4]1
- 1.621 1.921 -1.506
- 2.264 1.957 -0.108
- 1.371 1.303 0.926
- 0.353 0.500 0.595
- 0.016 0.157 -0.841
- 1.187 0.488 -1.785
- 1.032 -2.938 2.417
- 1.445 -2.273 3.743
- 0.836 -2.988 4.931
- -0.191 -3.837 4.812
- -0.851 -4.140 3.483
- -0.483 -3.087 2.422
-#piperidine (4 amino allowed)
-2 [N,C]1[C^3][C^3][C,N,O][C^3][C^3]1
- -0.704 6.877 -0.788
- 0.228 5.686 -1.099
- -0.578 4.370 -1.041
- -1.719 4.418 -2.081
- -2.651 5.609 -1.770
- -1.845 6.925 -1.827
- -5.668 2.918 -0.256
- -4.407 2.189 0.256
- -4.407 0.733 -0.257
- -5.668 0.004 0.257
- -6.930 0.733 -0.256
- -6.929 2.189 0.257
-#cyclohexyl lactam
-1 N1[$(C=O)](CCC[$(C=O)]1)
- 2.559 3.485 -0.731
- 1.285 2.897 -0.417
- 1.063 1.423 -0.599
- 2.398 0.674 -0.466
- 3.454 1.205 -1.448
- 3.634 2.683 -1.252
-#lactone
-2 C1([C^3][C^3][C^3]O1)=O
- 4.666 4.849 3.925
- 4.984 5.534 5.232
- 6.475 5.815 5.080
- 6.914 4.540 4.338
- 5.773 4.209 3.477
- 3.630 4.839 3.319
- -4.666 4.849 3.925
- -4.984 5.534 5.232
- -6.475 5.815 5.080
- -6.914 4.540 4.338
- -5.773 4.209 3.477
- -3.630 4.839 3.319
-#quinone
-1 C=1[$(C=*)](C=C[$(C=*)](C1))
- 0.466 -0.243 0.043
- 1.799 -0.836 -0.070
- 2.574 -0.666 -1.299
- 2.066 0.027 -2.316
- 0.733 0.621 -2.203
- -0.041 0.451 -0.974
-#aromatic bicyclo[4.3.0] (indole)
-1 a1aa2a(aa1)aaa2
- -2.906 -1.171 1.365
- -1.550 -1.476 1.251
- -0.767 -0.588 0.531
- -1.280 0.537 -0.045
- -2.624 0.859 0.057
- -3.436 -0.018 0.776
- -0.314 1.200 -0.666
- 0.825 0.517 -0.501
- 0.587 -0.632 0.258
-1 a1aa2a(aa1)[$(C=O)]N[$(C=O)]2
- -2.906 -1.171 1.365
- -1.550 -1.476 1.251
- -0.767 -0.588 0.531
- -1.280 0.537 -0.045
- -2.624 0.859 0.057
- -3.436 -0.018 0.776
- -0.314 1.200 -0.666
- 0.825 0.517 -0.501
- 0.587 -0.632 0.258
-#indane
-2 a1a2a(aaa1)[A][C^3][C^3]2
- -2.403 2.049 -0.078
- -1.184 1.390 -0.011
- -1.115 0.017 0.044
- -2.262 -0.764 0.035
- -3.493 -0.115 -0.025
- -3.563 1.278 -0.081
- 0.282 -0.480 0.090
- 1.022 0.834 0.542
- 0.157 2.026 -0.011
- -0.403 4.049 1.190
- 0.816 3.390 1.123
- 0.885 2.017 1.068
- -0.262 1.236 1.077
- -1.493 1.885 1.137
- -1.563 3.278 1.193
- 2.283 1.520 1.023
- 3.022 2.833 0.570
- 2.157 4.026 1.124
-#indole type cyclic ketal
-1 a1a2a(aaa1)OCO2
- -1.881 1.937 0.461
- -0.694 1.252 0.240
- -0.688 -0.083 -0.070
- -1.868 -0.804 -0.178
- -3.069 -0.132 0.041
- -3.075 1.227 0.357
- 0.569 -0.576 -0.250
- 1.429 0.616 -0.011
- 0.558 1.785 0.299
-#thiq
-2 a1a2a(aaa1)[C,N,O][CX4][CX4][C,N,O]2
- -3.280 2.234 0.041
- -2.069 1.573 -0.133
- -2.039 0.179 -0.193
- -3.224 -0.536 -0.057
- -4.432 0.125 0.121
- -4.462 1.514 0.164
- -0.805 -0.567 -0.397
- 0.377 0.277 -0.694
- 0.389 1.520 0.170
- -0.812 2.383 -0.232
- 3.701 9.244 3.506
- 4.923 8.595 3.369
- 4.974 7.200 3.360
- 3.793 6.473 3.469
- 2.572 7.123 3.600
- 2.526 8.511 3.625
- 6.226 6.465 3.244
- 7.439 7.314 3.297
- 7.244 8.592 2.508
- 6.165 9.419 3.213
-2 a1aaaa2a1aa1a(a2)[C,N,O]CCC1
- 3.474 0.259 -1.427
- 4.628 0.122 -2.189
- 4.538 -0.261 -3.523
- 3.295 -0.510 -4.095
- 2.141 -0.374 -3.330
- 2.231 0.013 -1.999
- 1.077 0.151 -1.239
- -0.171 -0.100 -1.800
- -0.263 -0.488 -3.137
- 0.896 -0.625 -3.895
- -1.599 -0.770 -3.795
- -2.774 -0.194 -2.980
- -2.628 -0.641 -1.536
- -1.399 0.060 -0.929
- 7.474 4.259 -1.698
- 8.628 4.122 -0.936
- 8.538 3.739 0.399
- 7.295 3.490 0.970
- 6.141 3.626 0.205
- 6.231 4.012 -1.126
- 5.077 4.151 -1.886
- 3.829 3.901 -1.325
- 3.737 3.512 0.012
- 4.896 3.375 0.770
- 2.401 3.230 0.670
- 1.226 3.806 -0.145
- 1.372 3.359 -1.589
- 2.601 4.060 -2.196
-#modified cyclohexene to include oxygen
-2 C1C=COCC1
- -1.726 2.105 -0.199
- -0.474 1.293 -0.051
- -0.515 -0.033 0.118
- -1.716 -0.794 0.093
- -2.883 -0.048 -0.321
- -2.907 1.311 0.359
- 2.255 6.064 1.686
- 3.517 5.279 1.889
- 3.493 3.965 2.135
- 2.297 3.216 2.304
- 1.099 4.022 2.381
- 1.124 5.106 1.315
-#naphthalene
-1 a1a2a(aaa1)aaaa2
- -3.026 2.635 0.596
- -1.821 1.957 0.448
- -1.820 0.605 0.125
- -3.023 -0.069 -0.048
- -4.227 0.608 0.100
- -4.228 1.960 0.423
- -0.615 -0.072 -0.024
- 0.588 0.603 0.149
- 0.586 1.954 0.472
- -0.618 2.632 0.621
-#penicillin type ring system
-2 C1[C@@H]2[C@H](CS1)NC(=O)N2
- 0.387 0.908 -2.127
- 1.874 1.142 -1.804
- 2.750 0.147 -2.605
- 1.874 -0.881 -3.323
- 0.283 -0.883 -2.452
- 3.588 -0.463 -1.583
- 3.269 -0.032 -0.319
- 3.806 -0.393 0.715
- 2.256 0.889 -0.423
- -2.405 0.599 -0.470
- -0.869 0.753 -0.470
- -0.204 -0.452 -1.171
- -1.249 -1.352 -1.816
- -2.685 -0.278 -2.054
- 0.557 -1.085 -0.114
- 0.580 -0.318 1.029
- 1.219 -0.560 2.039
- -0.232 0.777 0.829
-#anthracene
-1 a1a2a(aaa1)aa1a(a2)aaaa1
- -3.186 2.722 -0.000
- -1.980 2.028 -0.000
- -1.980 0.638 0.000
- -3.185 -0.056 0.001
- -4.391 0.638 -0.000
- -4.391 2.028 -0.001
- -0.775 -0.056 0.000
- 0.431 0.637 -0.000
- 0.432 2.028 0.000
- -0.774 2.722 0.000
- 1.638 2.722 0.001
- 2.843 2.028 0.001
- 2.843 0.638 0.000
- 1.637 -0.056 0.000
-#phenothiazine
-1 a1a2a(aaa1)[#16]a1a([#7]2)aaaa1
- -4.212 -2.391 -2.255
- -3.033 -1.710 -1.970
- -3.042 -0.740 -0.970
- -4.213 -0.463 -0.272
- -5.385 -1.148 -0.564
- -5.384 -2.116 -1.560
- -1.608 0.143 -0.567
- -0.335 -0.407 -1.607
- -0.560 -1.406 -2.552
- -1.851 -2.071 -2.763
- 0.495 -1.813 -3.363
- 1.754 -1.238 -3.240
- 1.971 -0.243 -2.296
- 0.925 0.170 -1.482
-#phenothiazine with extra ring attached
-1 a12a(a3a(aa1)[#7]a1a([#16]3)aaaa1)aaaa2
- 2.352 0.659 -1.491
- 1.577 1.319 -0.548
- 0.460 0.704 0.005
- 0.094 -0.585 -0.374
- 0.880 -1.241 -1.322
- 2.001 -0.628 -1.879
- -1.095 -1.308 0.177
- -1.984 -0.668 1.196
- -1.781 0.616 1.704
- -0.453 1.591 1.175
- -2.647 1.150 2.653
- -3.730 0.413 3.114
- -3.942 -0.866 2.617
- -3.074 -1.398 1.667
- 1.914 2.607 -0.147
- 3.028 3.237 -0.689
- 3.806 2.577 -1.634
- 3.468 1.288 -2.035
-1 a1aa2a(aa1)aa1a(a2)nas1
- 2.478 1.933 -0.932
- 1.663 2.544 0.014
- 0.559 1.875 0.531
- 0.272 0.579 0.088
- 1.089 -0.029 -0.859
- 2.191 0.646 -1.369
- -0.828 -0.114 0.586
- -1.613 0.533 1.526
- -1.345 1.808 1.976
- -0.248 2.504 1.482
- -2.224 2.251 2.888
- -3.188 1.361 3.178
- -2.938 0.017 2.290
-#quinone
-1 a1a2a(aaa1)[C^2](C=C[C^2]2)
- -3.259 2.452 -0.001
- -2.059 1.749 -0.000
- -2.069 0.360 0.000
- -3.277 -0.329 -0.000
- -4.478 0.372 0.000
- -4.468 1.763 0.001
- -0.799 -0.369 0.001
- 0.471 0.366 -0.001
- 0.482 1.699 -0.002
- -0.773 2.460 0.000
-#carbazole
-1 a12aaaaa1[a,A]a1a2aaaa1
- 0.583 -0.188 -0.205
- 1.840 -0.767 -0.252
- 2.565 -0.593 -1.430
- 2.036 0.132 -2.503
- 0.766 0.706 -2.434
- 0.054 0.527 -1.258
- -1.221 0.993 -0.936
- -1.445 0.530 0.362
- -0.355 -0.186 0.809
- -0.306 -0.763 2.067
- -1.424 -0.585 2.881
- -2.534 0.141 2.435
- -2.562 0.712 1.162
-1 a12a3aaaa1aaaa2CC3
- 0.267 0.324 -1.025
- 1.497 -0.266 -1.033
- 2.306 -0.159 -2.156
- 1.810 0.562 -3.248
- 0.544 1.160 -3.219
- -0.244 1.036 -2.079
- -1.515 1.584 -1.932
- -2.214 1.390 -0.734
- -1.666 0.659 0.327
- -0.396 0.125 0.151
- 0.425 -0.702 1.125
- 1.784 -0.983 0.276
-1 a12aaaaa1a1a(aa2)aaaa1
- 2.088 -0.303 -0.252
- 3.569 -0.384 -0.666
- 4.038 0.265 -1.981
- 3.026 0.996 -2.883
- 1.544 1.077 -2.469
- 1.076 0.428 -1.154
- -0.405 0.508 -0.740
- -0.874 -0.141 0.576
- 0.139 -0.872 1.477
- 1.620 -0.953 1.063
- -2.355 -0.060 0.989
- -3.368 0.670 0.088
- -2.899 1.320 -1.227
- -1.418 1.239 -1.641
-#anthracene-like ring where central not aromatic
-1 a1a2a(aaa1)[A^2]a1a([A^2]2)aaaa1
- -3.102 2.015 0.447
- -1.892 1.342 0.299
- -1.885 -0.009 -0.022
- -3.089 -0.685 -0.196
- -4.299 -0.014 -0.049
- -4.306 1.339 0.273
- -0.600 -0.721 -0.179
- 0.678 -0.007 0.005
- 0.673 1.346 0.329
- -0.613 2.059 0.485
- 1.878 2.023 0.503
- 3.088 1.350 0.356
- 3.093 -0.002 0.033
- 1.889 -0.678 -0.142
-2 [a]12[A][a]3[a]([A][A][a]1[a][a][a][a]2)[a][a][a][a]3
- 0.227 1.258 0.377
- 0.842 1.371 -1.011
- -0.072 1.128 -2.173
- -0.759 -0.065 -2.331
- -0.611 -1.147 -1.352
- -1.322 -0.798 -0.052
- -0.733 0.322 0.791
- -1.207 0.376 2.099
- -0.749 1.327 3.001
- 0.208 2.243 2.596
- 0.684 2.201 1.293
- -1.582 -0.257 -3.436
- -1.725 0.748 -4.385
- -1.036 1.944 -4.230
- -0.209 2.129 -3.129
- 4.227 5.258 0.031
- 4.842 5.371 1.419
- 3.928 5.128 2.581
- 3.241 3.934 2.739
- 3.389 2.853 1.760
- 2.678 3.202 0.459
- 3.267 4.322 -0.383
- 2.793 4.376 -1.691
- 3.251 5.327 -2.593
- 4.208 6.244 -2.188
- 4.685 6.201 -0.885
- 2.418 3.743 3.843
- 2.275 4.748 4.792
- 2.964 5.944 4.638
- 3.791 6.129 3.536
-#spiro 56 system
-2 [AX4]1[AX4]C2([AX4][AX4]C1)[$([ND2]),$(N=*),$(N[a])]CNC2
- -4.140 2.060 1.052
- -2.715 1.720 0.570
- -2.544 0.187 0.496
- -3.565 -0.364 -0.522
- -4.997 -0.038 -0.049
- -5.169 1.492 0.052
- -2.710 -0.495 1.832
- -1.512 -1.314 1.944
- -0.599 -1.127 0.889
- -1.179 -0.200 0.036
- -1.140 5.060 1.413
- 0.285 4.720 1.895
- 0.456 3.187 1.969
- -0.565 2.636 2.987
- -1.997 2.962 2.513
- -2.169 4.492 2.412
- 0.290 2.505 0.633
- 1.488 1.686 0.521
- 2.401 1.873 1.576
- 1.821 2.800 2.428
-#unsat steroid
-1 C1CCCC2C1CCC1=C2CCC2C1CCC2
- 4.788 0.733 -0.073
- 5.885 0.544 -1.144
- 5.932 -0.942 -1.570
- 4.569 -1.362 -2.161
- 3.460 -1.108 -1.117
- 3.418 0.357 -0.670
- 2.335 0.469 0.385
- 0.971 0.213 -0.281
- 0.974 -0.988 -1.217
- 2.116 -1.593 -1.613
- 2.096 -2.814 -2.559
- 0.721 -3.040 -3.234
- -0.329 -2.892 -2.161
- -0.344 -1.493 -1.722
- -1.504 -1.448 -0.731
- -2.560 -2.366 -1.456
- -1.764 -2.978 -2.666
-#unsat steroid
-1 C1CCCC2C=1CCC1C2CCC2C1CCC2
- 4.660 0.856 -0.309
- 5.958 0.453 -0.983
- 5.926 -1.013 -1.452
- 4.648 -1.231 -2.249
- 3.474 -1.116 -1.264
- 3.524 0.163 -0.445
- 2.293 0.634 0.303
- 0.976 0.236 -0.403
- 0.993 -1.220 -0.896
- 2.115 -1.364 -1.935
- 2.104 -2.810 -2.536
- 0.730 -3.084 -3.201
- -0.365 -2.903 -2.134
- -0.339 -1.528 -1.592
- -1.539 -1.559 -0.650
- -2.615 -2.296 -1.531
- -1.779 -2.921 -2.708
-#estrogen like steroid
-1 c1cccc2c1CCC1C2CCC2C1CCC2
- 4.756 0.562 -0.057
- 5.913 0.077 -0.655
- 5.823 -0.838 -1.697
- 4.576 -1.265 -2.137
- 3.416 -0.780 -1.541
- 3.505 0.141 -0.496
- 2.270 0.692 0.200
- 0.957 0.365 -0.545
- 0.988 -1.093 -0.977
- 2.082 -1.260 -2.040
- 2.156 -2.730 -2.563
- 0.772 -3.127 -3.147
- -0.302 -2.925 -2.059
- -0.340 -1.512 -1.614
- -1.510 -1.546 -0.636
- -2.566 -2.397 -1.433
- -1.728 -3.061 -2.586
-#porphyrin
-#1 c1cc2nc1cc1nc(cc1)cc1nc(cc1)cc1ccc(n1)c2
-1 c1cc2[#7]c1cc1[#7]c(cc1)cc1[#7]c(cc1)cc1ccc([#7]1)c2
- 3.332 -1.312 1.154
- 4.518 -1.237 0.440
- 4.201 -0.594 -0.748
- 2.908 -0.285 -0.790
- 2.373 -0.711 0.350
- 1.042 -0.592 0.730
- 0.060 0.003 -0.053
- 0.228 0.536 -1.259
- -0.959 0.988 -1.648
- -1.923 0.747 -0.679
- -1.262 0.108 0.356
- -1.246 1.621 -2.852
- -0.303 1.878 -3.841
- 0.990 1.572 -3.798
- 1.524 1.995 -4.940
- 0.563 2.588 -5.747
- -0.622 2.512 -5.034
- 2.856 1.880 -5.319
- 3.840 1.291 -4.533
- 5.164 1.192 -4.938
- 5.825 0.553 -3.902
- 4.859 0.306 -2.936
- 3.671 0.755 -3.328
- 5.144 -0.332 -1.734