diff options
Diffstat (limited to 'java/joelib2/data/plain/ringlib.txt')
| -rw-r--r-- | java/joelib2/data/plain/ringlib.txt | 563 |
1 files changed, 563 insertions, 0 deletions
diff --git a/java/joelib2/data/plain/ringlib.txt b/java/joelib2/data/plain/ringlib.txt new file mode 100644 index 0000000..3fc3d75 --- /dev/null +++ b/java/joelib2/data/plain/ringlib.txt @@ -0,0 +1,563 @@ +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
|