From e77cc376aaff8ca481fdace6d5795c5b5feb0e87 Mon Sep 17 00:00:00 2001 From: Andreas Maunz Date: Mon, 20 Feb 2012 14:45:20 +0100 Subject: Added pc descriptor calc service --- java/joelib2/data/plain/ringlib.txt | 563 ++++++++++++++++++++++++++++++++++++ 1 file changed, 563 insertions(+) create mode 100644 java/joelib2/data/plain/ringlib.txt (limited to 'java/joelib2/data/plain/ringlib.txt') 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 -- cgit v1.2.3