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