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Removed 3.1.2 from repo

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3.1.2/autogrow/README.md deleted 100644 → 0
View file @ 585dbbbf
INSTALLATION
============
AutoGrow 3 is written in python and so does not need to be compiled. The
program works in conjunction with a number of other required software
packages:
MGLTools: [http://mgltools.scripps.edu/](http://mgltools.scripps.edu/)
Open Babel: [http://openbabel.org/wiki/Main_Page](http://openbabel.org/wiki/Main_Page)
AutoDock Vina: [http://vina.scripps.edu/](http://vina.scripps.edu/)
NumPy: [http://www.numpy.org/](http://www.numpy.org/)
SciPy: [http://www.scipy.org/](http://www.scipy.org/)
Python, which is preinstalled on many systems, can be downloaded from
[http://www.python.org/](http://www.python.org/)
AutoGrow 3 program has been specifically tested on Scientific Linux 6.2 with
python 2.6.6, NumPy 1.6.2, SciPy 0.11.0, MGLTools 1.5.4, Open Babel 2.3.1, and
AutoDock Vina 1.1.2, as well as on Mac OS X 10.8.1 with python 2.7.2, NumPy
1.6.1, SciPy 0.12.0dev, MGLTools 1.5.6, Open Babel 2.3.1, and AutoDock Vina
1.1.2.
USAGE
=====
The `./tutorial/` directory contains sample files, including the
`./tutorial/run_example_linux_or_macosx` file, which has detailed comments
that new users will find helpful. This same file is executable, in case users
want to actually run the example described in the comments.
3.1.2/autogrow/autogrow_3_1_2.py deleted 100644 → 0
View file @ 585dbbbf
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3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC08100874.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC08100874.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 1.440 -0.211 0.060 1.00 0.00 C
HETATM 2 C LIG 1 0.159 0.133 0.107 1.00 0.00 C
HETATM 3 C LIG 1 0.097 1.587 0.115 1.00 0.00 C
HETATM 4 O LIG 1 -0.926 2.268 0.155 1.00 0.00 O
HETATM 5 O LIG 1 1.363 2.065 0.072 1.00 0.00 O
HETATM 6 C LIG 1 2.221 1.018 0.037 1.00 0.00 C
HETATM 7 O LIG 1 3.447 1.095 -0.006 1.00 0.00 O
HETATM 8 H LIG 1 1.861 -1.205 0.041 1.00 0.00 H
HETATM 9 H LIG 1 -0.703 -0.518 0.135 1.00 0.00 H
CONECT 1 8 6 2 2
CONECT 2 1 1 9 3
CONECT 3 2 5 4 4
CONECT 4 3 3
CONECT 5 3 6
CONECT 6 1 5 7 7
CONECT 7 6 6
CONECT 8 1
CONECT 9 2
MASTER 0 0 0 0 0 0 0 0 9 0 9 0
END
3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC08100877.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC08100877.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 0.209 1.612 0.112 1.00 0.00 C
HETATM 2 C LIG 1 0.134 0.100 0.094 1.00 0.00 C
HETATM 3 C LIG 1 -0.932 -0.690 0.112 1.00 0.00 C
HETATM 4 C LIG 1 -0.450 -2.064 0.081 1.00 0.00 C
HETATM 5 O LIG 1 -1.148 -3.076 0.086 1.00 0.00 O
HETATM 6 O LIG 1 0.906 -2.038 0.046 1.00 0.00 O
HETATM 7 C LIG 1 1.318 -0.749 0.052 1.00 0.00 C
HETATM 8 O LIG 1 2.488 -0.370 0.026 1.00 0.00 O
HETATM 9 H LIG 1 0.761 1.955 0.987 1.00 0.00 H
HETATM 10 H LIG 1 -0.790 2.048 0.144 1.00 0.00 H
HETATM 11 H LIG 1 0.715 1.979 -0.781 1.00 0.00 H
HETATM 12 H LIG 1 -1.974 -0.405 0.143 1.00 0.00 H
CONECT 1 10 2 9 11
CONECT 2 1 7 3 3
CONECT 3 2 2 4 12
CONECT 4 3 6 5 5
CONECT 5 4 4
CONECT 6 4 7
CONECT 7 2 6 8 8
CONECT 8 7 7
CONECT 9 1
CONECT 10 1
CONECT 11 1
CONECT 12 3
MASTER 0 0 0 0 0 0 0 0 12 0 12 0
END
3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC08100879.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC08100879.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 0.188 1.420 0.114 1.00 0.00 C
HETATM 2 C LIG 1 0.144 0.078 0.093 1.00 0.00 C
HETATM 3 C LIG 1 -1.070 -0.790 0.119 1.00 0.00 C
HETATM 4 C LIG 1 -0.417 -2.163 0.074 1.00 0.00 C
HETATM 5 O LIG 1 -1.066 -3.207 0.078 1.00 0.00 O
HETATM 6 O LIG 1 0.932 -2.074 0.031 1.00 0.00 O
HETATM 7 C LIG 1 1.322 -0.783 0.040 1.00 0.00 C
HETATM 8 O LIG 1 2.492 -0.405 0.007 1.00 0.00 O
HETATM 9 H LIG 1 1.126 1.956 0.092 1.00 0.00 H
HETATM 10 H LIG 1 -0.721 2.003 0.154 1.00 0.00 H
HETATM 11 H LIG 1 -1.644 -0.651 1.035 1.00 0.00 H
HETATM 12 H LIG 1 -1.703 -0.621 -0.752 1.00 0.00 H
CONECT 1 2 2 9 10
CONECT 2 1 1 7 3
CONECT 3 2 12 4 11
CONECT 4 3 6 5 5
CONECT 5 4 4
CONECT 6 4 7
CONECT 7 2 6 8 8
CONECT 8 7 7
CONECT 9 1
CONECT 10 1
CONECT 11 3
CONECT 12 3
MASTER 0 0 0 0 0 0 0 0 12 0 12 0
END
3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC08100881.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC08100881.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 0.116 0.106 0.130 1.00 0.00 C
HETATM 2 C LIG 1 1.353 -0.580 0.116 1.00 0.00 C
HETATM 3 C LIG 1 2.505 0.222 0.085 1.00 0.00 C
HETATM 4 C LIG 1 2.399 1.593 0.069 1.00 0.00 C
HETATM 5 N LIG 1 1.240 2.282 0.081 1.00 0.00 N
HETATM 6 C LIG 1 0.115 1.526 0.111 1.00 0.00 C
HETATM 7 C LIG 1 3.758 2.134 0.037 1.00 0.00 C
HETATM 8 O LIG 1 4.080 3.321 0.016 1.00 0.00 O
HETATM 9 O LIG 1 4.625 1.070 0.035 1.00 0.00 O
HETATM 10 C LIG 1 3.927 -0.109 0.063 1.00 0.00 C
HETATM 11 O LIG 1 4.418 -1.236 0.069 1.00 0.00 O
HETATM 12 H LIG 1 -0.814 -0.441 0.153 1.00 0.00 H
HETATM 13 H LIG 1 1.407 -1.659 0.129 1.00 0.00 H
HETATM 14 H LIG 1 -0.820 2.066 0.121 1.00 0.00 H
CONECT 1 2 12 6 6
CONECT 2 1 3 3 13
CONECT 3 2 2 10 4
CONECT 4 3 7 5 5
CONECT 5 4 4 6
CONECT 6 1 1 5 14
CONECT 7 4 9 8 8
CONECT 8 7 7
CONECT 9 7 10
CONECT 10 3 9 11 11
CONECT 11 10 10
CONECT 12 1
CONECT 13 2
CONECT 14 6
MASTER 0 0 0 0 0 0 0 0 14 0 14 0
END
3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC08100883.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC08100883.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 0.086 1.195 0.116 1.00 0.00 C
HETATM 2 C LIG 1 1.312 1.908 0.132 1.00 0.00 C
HETATM 3 C LIG 1 1.323 3.322 0.136 1.00 0.00 C
HETATM 4 C LIG 1 0.082 3.983 0.124 1.00 0.00 C
HETATM 5 C LIG 1 -1.108 3.291 0.109 1.00 0.00 C
HETATM 6 C LIG 1 -1.148 1.886 0.104 1.00 0.00 C
HETATM 7 C LIG 1 -2.185 4.279 0.100 1.00 0.00 C
HETATM 8 O LIG 1 -3.393 4.048 0.086 1.00 0.00 O
HETATM 9 O LIG 1 -1.609 5.521 0.110 1.00 0.00 O
HETATM 10 C LIG 1 -0.244 5.407 0.125 1.00 0.00 C
HETATM 11 O LIG 1 0.554 6.342 0.137 1.00 0.00 O
HETATM 12 H LIG 1 0.095 0.115 0.113 1.00 0.00 H
HETATM 13 H LIG 1 2.246 1.366 0.141 1.00 0.00 H
HETATM 14 H LIG 1 2.251 3.874 0.148 1.00 0.00 H
HETATM 15 H LIG 1 -2.087 1.352 0.092 1.00 0.00 H
CONECT 1 2 12 6 6
CONECT 2 1 13 3 3
CONECT 3 2 2 14 4
CONECT 4 3 5 5 10
CONECT 5 4 4 6 7
CONECT 6 1 1 5 15
CONECT 7 5 9 8 8
CONECT 8 7 7
CONECT 9 7 10
CONECT 10 4 9 11 11
CONECT 11 10 10
CONECT 12 1
CONECT 13 2
CONECT 14 3
CONECT 15 6
MASTER 0 0 0 0 0 0 0 0 15 0 15 0
END
3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC08100888.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC08100888.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 0.071 0.133 0.105 1.00 0.00 C
HETATM 2 C LIG 1 1.324 -0.524 0.112 1.00 0.00 C
HETATM 3 N LIG 1 2.518 0.126 0.116 1.00 0.00 N
HETATM 4 C LIG 1 2.520 1.482 0.112 1.00 0.00 C
HETATM 5 C LIG 1 1.314 2.203 0.106 1.00 0.00 C
HETATM 6 C LIG 1 0.112 1.538 0.102 1.00 0.00 C
HETATM 7 C LIG 1 -0.944 2.548 0.095 1.00 0.00 C
HETATM 8 O LIG 1 -2.157 2.343 0.091 1.00 0.00 O
HETATM 9 O LIG 1 -0.338 3.779 0.095 1.00 0.00 O
HETATM 10 C LIG 1 1.026 3.634 0.101 1.00 0.00 C
HETATM 11 O LIG 1 1.847 4.548 0.102 1.00 0.00 O
HETATM 12 H LIG 1 -0.861 -0.413 0.103 1.00 0.00 H
HETATM 13 H LIG 1 1.371 -1.603 0.115 1.00 0.00 H
HETATM 14 H LIG 1 3.478 1.980 0.115 1.00 0.00 H
CONECT 1 2 12 6 6
CONECT 2 1 3 3 13
CONECT 3 2 2 4
CONECT 4 3 14 5 5
CONECT 5 4 4 6 10
CONECT 6 1 1 5 7
CONECT 7 6 9 8 8
CONECT 8 7 7
CONECT 9 7 10
CONECT 10 5 9 11 11
CONECT 11 10 10
CONECT 12 1
CONECT 13 2
CONECT 14 4
MASTER 0 0 0 0 0 0 0 0 14 0 14 0
END
3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC08100926.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC08100926.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 0.035 1.326 0.060 1.00 0.00 C
HETATM 2 C LIG 1 -0.689 1.637 1.375 1.00 0.00 C
HETATM 3 O LIG 1 -0.557 0.853 2.311 1.00 0.00 O
HETATM 4 O LIG 1 -1.435 2.794 1.511 1.00 0.00 O
HETATM 5 C LIG 1 -1.689 3.662 0.465 1.00 0.00 C
HETATM 6 O LIG 1 -2.425 4.636 0.612 1.00 0.00 O
HETATM 7 C LIG 1 -1.018 3.459 -0.898 1.00 0.00 C
HETATM 8 S LIG 1 -0.996 1.726 -1.350 1.00 0.00 S
HETATM 9 H LIG 1 0.286 0.265 0.026 1.00 0.00 H
HETATM 10 H LIG 1 0.969 1.885 0.012 1.00 0.00 H
HETATM 11 H LIG 1 -0.002 3.853 -0.872 1.00 0.00 H
HETATM 12 H LIG 1 -1.565 4.017 -1.659 1.00 0.00 H
CONECT 1 8 10 9 2
CONECT 2 1 4 3 3
CONECT 3 2 2
CONECT 4 2 5
CONECT 5 4 7 6 6
CONECT 6 5 5
CONECT 7 5 12 8 11
CONECT 8 1 7
CONECT 9 1
CONECT 10 1
CONECT 11 7
CONECT 12 7
MASTER 0 0 0 0 0 0 0 0 12 0 12 0
END
3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC08100959.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC08100959.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 0.082 1.654 0.091 1.00 0.00 C
HETATM 2 C LIG 1 1.564 1.965 0.090 1.00 0.00 C
HETATM 3 O LIG 1 2.018 3.107 0.096 1.00 0.00 O
HETATM 4 O LIG 1 2.278 0.818 0.083 1.00 0.00 O
HETATM 5 C LIG 1 1.444 -0.251 0.079 1.00 0.00 C
HETATM 6 O LIG 1 1.804 -1.425 0.072 1.00 0.00 O
HETATM 7 N LIG 1 0.153 0.226 0.084 1.00 0.00 N
HETATM 8 H LIG 1 -0.408 2.030 0.990 1.00 0.00 H
HETATM 9 H LIG 1 -0.411 2.040 -0.801 1.00 0.00 H
HETATM 10 H LIG 1 -0.639 -0.401 0.082 1.00 0.00 H
CONECT 1 9 2 7 8
CONECT 2 1 4 3 3
CONECT 3 2 2
CONECT 4 2 5
CONECT 5 4 6 6 7
CONECT 6 5 5
CONECT 7 1 5 10
CONECT 8 1
CONECT 9 1
CONECT 10 7
MASTER 0 0 0 0 0 0 0 0 10 0 10 0
END
3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC08585917.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC08585917.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 1.282 3.526 0.124 1.00 0.00 C
HETATM 2 C LIG 1 1.481 2.016 0.094 1.00 0.00 C
HETATM 3 O LIG 1 2.620 1.544 0.062 1.00 0.00 O
HETATM 4 O LIG 1 0.277 1.361 0.107 1.00 0.00 O
HETATM 5 C LIG 1 0.269 -0.009 0.083 1.00 0.00 C
HETATM 6 O LIG 1 1.224 -0.790 0.050 1.00 0.00 O
HETATM 7 C LIG 1 -1.156 -0.547 0.102 1.00 0.00 C
HETATM 8 H LIG 1 0.708 3.850 -0.744 1.00 0.00 H
HETATM 9 H LIG 1 2.243 4.040 0.114 1.00 0.00 H
HETATM 10 H LIG 1 0.744 3.819 1.026 1.00 0.00 H
HETATM 11 H LIG 1 -1.673 -0.219 1.004 1.00 0.00 H
HETATM 12 H LIG 1 -1.709 -0.188 -0.766 1.00 0.00 H
HETATM 13 H LIG 1 -1.154 -1.637 0.083 1.00 0.00 H
CONECT 1 9 2 8 10
CONECT 2 1 3 3 4
CONECT 3 2 2
CONECT 4 2 5
CONECT 5 4 6 6 7
CONECT 6 5 5
CONECT 7 5 13 11 12
CONECT 8 1
CONECT 9 1
CONECT 10 1
CONECT 11 7
CONECT 12 7
CONECT 13 7
MASTER 0 0 0 0 0 0 0 0 13 0 13 0
END
3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC08681668.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC08681668.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 0.102 1.647 0.106 1.00 0.00 C
HETATM 2 C LIG 1 1.573 2.004 0.134 1.00 0.00 C
HETATM 3 C LIG 1 2.259 0.648 0.114 1.00 0.00 C
HETATM 4 O LIG 1 3.481 0.522 0.129 1.00 0.00 O
HETATM 5 O LIG 1 1.368 -0.357 0.080 1.00 0.00 O
HETATM 6 C LIG 1 0.114 0.129 0.073 1.00 0.00 C
HETATM 7 O LIG 1 -0.914 -0.544 0.044 1.00 0.00 O
HETATM 8 H LIG 1 -0.419 2.006 0.994 1.00 0.00 H
HETATM 9 H LIG 1 -0.394 2.044 -0.780 1.00 0.00 H
HETATM 10 H LIG 1 1.864 2.591 -0.737 1.00 0.00 H
HETATM 11 H LIG 1 1.839 2.553 1.037 1.00 0.00 H
CONECT 1 9 2 6 8
CONECT 2 1 10 3 11
CONECT 3 2 5 4 4
CONECT 4 3 3
CONECT 5 3 6
CONECT 6 1 5 7 7
CONECT 7 6 6
CONECT 8 1
CONECT 9 1
CONECT 10 2
CONECT 11 2
MASTER 0 0 0 0 0 0 0 0 11 0 11 0
END
3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC32098832.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC32098832.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 0.114 1.643 0.269 1.00 0.00 C
HETATM 2 C LIG 1 1.570 2.045 0.153 1.00 0.00 C
HETATM 3 H LIG 1 1.937 2.489 1.079 1.00 0.00 H
HETATM 4 C LIG 1 2.289 0.734 -0.138 1.00 0.00 C
HETATM 5 O LIG 1 3.507 0.612 -0.247 1.00 0.00 O
HETATM 6 O LIG 1 1.399 -0.269 -0.277 1.00 0.00 O
HETATM 7 C LIG 1 0.143 0.167 -0.080 1.00 0.00 C
HETATM 8 O LIG 1 -0.875 -0.517 -0.160 1.00 0.00 O
HETATM 9 N LIG 1 1.815 2.951 -0.984 1.00 0.00 N1+
HETATM 10 H LIG 1 -0.259 1.776 1.285 1.00 0.00 H
HETATM 11 H LIG 1 -0.534 2.191 -0.417 1.00 0.00 H
HETATM 12 H LIG 1 1.331 3.825 -0.836 1.00 0.00 H
HETATM 13 H LIG 1 1.488 2.524 -1.839 1.00 0.00 H
HETATM 14 H LIG 1 2.808 3.126 -1.060 1.00 0.00 H
CONECT 1 11 2 7 10
CONECT 2 1 9 4 3
CONECT 3 2
CONECT 4 2 6 5 5
CONECT 5 4 4
CONECT 6 4 7
CONECT 7 1 6 8 8
CONECT 8 7 7
CONECT 9 2 14 13 12
CONECT 10 1
CONECT 11 1
CONECT 12 9
CONECT 13 9
CONECT 14 9
MASTER 0 0 0 0 0 0 0 0 14 0 14 0
END
3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC43411838.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC43411838.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 0.091 1.675 0.124 1.00 0.00 C
HETATM 2 C LIG 1 0.098 0.138 0.101 1.00 0.00 C
HETATM 3 C LIG 1 0.800 -0.389 -1.147 1.00 0.00 C
HETATM 4 C LIG 1 0.987 -1.913 -1.142 1.00 0.00 C
HETATM 5 O LIG 1 1.028 -2.504 -2.219 1.00 0.00 O
HETATM 6 O LIG 1 1.139 -2.582 0.053 1.00 0.00 O
HETATM 7 C LIG 1 1.016 -1.945 1.270 1.00 0.00 C
HETATM 8 O LIG 1 1.091 -2.564 2.329 1.00 0.00 O
HETATM 9 C LIG 1 0.825 -0.422 1.319 1.00 0.00 C
HETATM 10 O LIG 1 -1.257 -0.277 0.113 1.00 0.00 O
HETATM 11 H LIG 1 1.105 2.075 0.121 1.00 0.00 H
HETATM 12 H LIG 1 -0.410 2.056 1.014 1.00 0.00 H
HETATM 13 H LIG 1 -0.424 2.084 -0.746 1.00 0.00 H
HETATM 14 H LIG 1 0.249 -0.099 -2.042 1.00 0.00 H
HETATM 15 H LIG 1 1.789 0.062 -1.232 1.00 0.00 H
HETATM 16 H LIG 1 1.814 0.030 1.399 1.00 0.00 H
HETATM 17 H LIG 1 0.288 -0.159 2.231 1.00 0.00 H
HETATM 18 H LIG 1 -1.696 0.098 -0.636 1.00 0.00 H
CONECT 1 12 2 11 13
CONECT 2 1 3 10 9
CONECT 3 2 14 15 4
CONECT 4 3 5 5 6
CONECT 5 4 4
CONECT 6 4 7
CONECT 7 6 9 8 8
CONECT 8 7 7
CONECT 9 2 7 16 17
CONECT 10 2 18
CONECT 11 1
CONECT 12 1
CONECT 13 1
CONECT 14 3
CONECT 15 3
CONECT 16 9
CONECT 17 9
CONECT 18 10
MASTER 0 0 0 0 0 0 0 0 18 0 18 0
END
3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC45331639.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC45331639.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 -0.019 1.611 0.301 1.00 0.00 C
HETATM 2 C LIG 1 0.201 0.131 -0.051 1.00 0.00 C
HETATM 3 C LIG 1 0.949 -0.088 -1.369 1.00 0.00 C
HETATM 4 O LIG 1 1.323 0.869 -2.054 1.00 0.00 O
HETATM 5 O LIG 1 1.106 -1.427 -1.614 1.00 0.00 O
HETATM 6 C LIG 1 1.756 -1.825 -2.754 1.00 0.00 C
HETATM 7 O LIG 1 2.249 -1.124 -3.643 1.00 0.00 O
HETATM 8 C LIG 1 1.819 -3.353 -2.829 1.00 0.00 C
HETATM 9 C LIG 1 2.534 -3.885 -4.080 1.00 0.00 C
HETATM 10 H LIG 1 0.929 2.140 0.406 1.00 0.00 H
HETATM 11 H LIG 1 -0.554 1.705 1.246 1.00 0.00 H
HETATM 12 H LIG 1 -0.608 2.119 -0.463 1.00 0.00 H
HETATM 13 H LIG 1 -0.762 -0.376 -0.113 1.00 0.00 H
HETATM 14 H LIG 1 0.761 -0.355 0.748 1.00 0.00 H
HETATM 15 H LIG 1 0.801 -3.742 -2.796 1.00 0.00 H
HETATM 16 H LIG 1 2.325 -3.721 -1.935 1.00 0.00 H
HETATM 17 H LIG 1 2.032 -3.563 -4.993 1.00 0.00 H
HETATM 18 H LIG 1 2.549 -4.975 -4.080 1.00 0.00 H
HETATM 19 H LIG 1 3.569 -3.542 -4.124 1.00 0.00 H
CONECT 1 11 2 10 12
CONECT 2 1 3 14 13
CONECT 3 2 4 4 5
CONECT 4 3 3
CONECT 5 3 6
CONECT 6 5 7 7 8
CONECT 7 6 6
CONECT 8 6 9 16 15
CONECT 9 8 18 17 19
CONECT 10 1
CONECT 11 1
CONECT 12 1
CONECT 13 2
CONECT 14 2
CONECT 15 8
CONECT 16 8
CONECT 17 9
CONECT 18 9
CONECT 19 9
MASTER 0 0 0 0 0 0 0 0 19 0 19 0
END
3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC49781431.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC49781431.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 0.084 1.550 0.100 1.00 0.00 C
HETATM 2 C LIG 1 1.560 1.967 0.142 1.00 0.00 C
HETATM 3 H LIG 1 1.949 2.203 -0.849 1.00 0.00 H
HETATM 4 C LIG 1 2.276 0.784 0.741 1.00 0.00 C
HETATM 5 H LIG 1 3.039 0.401 0.063 1.00 0.00 H
HETATM 6 C LIG 1 1.171 -0.246 1.009 1.00 0.00 C
HETATM 7 O LIG 1 0.121 0.133 0.134 1.00 0.00 O
HETATM 8 C LIG 1 2.892 1.355 2.012 1.00 0.00 C
HETATM 9 O LIG 1 3.566 0.681 2.787 1.00 0.00 O
HETATM 10 O LIG 1 2.595 2.657 2.163 1.00 0.00 O
HETATM 11 C LIG 1 1.844 3.086 1.135 1.00 0.00 C
HETATM 12 O LIG 1 1.418 4.231 0.990 1.00 0.00 O
HETATM 13 H LIG 1 -0.475 1.912 0.965 1.00 0.00 H
HETATM 14 H LIG 1 -0.419 1.902 -0.801 1.00 0.00 H
HETATM 15 H LIG 1 1.498 -1.266 0.803 1.00 0.00 H
HETATM 16 H LIG 1 0.808 -0.208 2.038 1.00 0.00 H
CONECT 1 14 2 7 13
CONECT 2 1 3 4 11
CONECT 3 2
CONECT 4 2 5 6 8
CONECT 5 4
CONECT 6 4 7 15 16
CONECT 7 1 6
CONECT 8 4 10 9 9
CONECT 9 8 8
CONECT 10 8 11
CONECT 11 2 10 12 12
CONECT 12 11 11
CONECT 13 1
CONECT 14 1
CONECT 15 6
CONECT 16 6
MASTER 0 0 0 0 0 0 0 0 16 0 16 0
END
3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC49793664.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC49793664.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 0.116 1.565 -0.018 1.00 0.00 C
HETATM 2 C LIG 1 1.569 2.016 0.178 1.00 0.00 C
HETATM 3 H LIG 1 2.062 2.238 -0.769 1.00 0.00 H
HETATM 4 C LIG 1 2.244 0.870 0.893 1.00 0.00 C
HETATM 5 H LIG 1 3.091 0.490 0.321 1.00 0.00 H
HETATM 6 C LIG 1 1.148 -0.188 1.076 1.00 0.00 C
HETATM 7 N LIG 1 0.175 0.114 0.040 1.00 0.00 N
HETATM 8 C LIG 1 2.695 1.497 2.206 1.00 0.00 C
HETATM 9 O LIG 1 3.293 0.866 3.075 1.00 0.00 O
HETATM 10 O LIG 1 2.349 2.793 2.281 1.00 0.00 O
HETATM 11 C LIG 1 1.709 3.171 1.162 1.00 0.00 C
HETATM 12 O LIG 1 1.271 4.297 0.934 1.00 0.00 O
HETATM 13 H LIG 1 -0.530 1.927 0.784 1.00 0.00 H
HETATM 14 H LIG 1 -0.301 1.902 -0.968 1.00 0.00 H
HETATM 15 H LIG 1 1.530 -1.204 0.971 1.00 0.00 H
HETATM 16 H LIG 1 0.668 -0.105 2.052 1.00 0.00 H
HETATM 17 H LIG 1 -0.728 -0.294 0.239 1.00 0.00 H
CONECT 1 14 2 7 13
CONECT 2 1 3 4 11
CONECT 3 2
CONECT 4 2 5 6 8
CONECT 5 4
CONECT 6 4 7 15 16
CONECT 7 1 6 17
CONECT 8 4 10 9 9
CONECT 9 8 8
CONECT 10 8 11
CONECT 11 2 10 12 12
CONECT 12 11 11
CONECT 13 1
CONECT 14 1
CONECT 15 6
CONECT 16 6
CONECT 17 7
MASTER 0 0 0 0 0 0 0 0 17 0 17 0
END
3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC59039427.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC59039427.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 1.454 -0.490 0.143 1.00 0.00 C
HETATM 2 C LIG 1 0.055 0.101 0.081 1.00 0.00 C
HETATM 3 C LIG 1 -0.151 1.427 -0.055 1.00 0.00 C
HETATM 4 C LIG 1 -1.067 -0.871 0.177 1.00 0.00 C
HETATM 5 O LIG 1 -0.863 -2.082 0.301 1.00 0.00 O
HETATM 6 O LIG 1 -2.298 -0.247 0.112 1.00 0.00 O
HETATM 7 C LIG 1 -3.448 -0.995 0.186 1.00 0.00 C
HETATM 8 O LIG 1 -3.544 -2.220 0.310 1.00 0.00 O
HETATM 9 C LIG 1 -4.618 -0.107 0.093 1.00 0.00 C
HETATM 10 C LIG 1 -5.875 -0.580 0.139 1.00 0.00 C
HETATM 11 H LIG 1 2.216 0.286 0.066 1.00 0.00 H
HETATM 12 H LIG 1 1.609 -1.195 -0.674 1.00 0.00 H
HETATM 13 H LIG 1 1.606 -1.016 1.087 1.00 0.00 H
HETATM 14 H LIG 1 -1.134 1.872 -0.102 1.00 0.00 H
HETATM 15 H LIG 1 0.687 2.105 -0.122 1.00 0.00 H
HETATM 16 H LIG 1 -4.448 0.955 -0.015 1.00 0.00 H
HETATM 17 H LIG 1 -6.088 -1.635 0.246 1.00 0.00 H
HETATM 18 H LIG 1 -6.718 0.092 0.069 1.00 0.00 H
CONECT 1 12 2 11 13
CONECT 2 1 3 3 4
CONECT 3 2 2 14 15
CONECT 4 2 5 5 6
CONECT 5 4 4
CONECT 6 4 7
CONECT 7 6 8 8 9
CONECT 8 7 7
CONECT 9 7 16 10 10
CONECT 10 9 9 17 18
CONECT 11 1
CONECT 12 1
CONECT 13 1
CONECT 14 3
CONECT 15 3
CONECT 16 9
CONECT 17 10
CONECT 18 10
MASTER 0 0 0 0 0 0 0 0 18 0 18 0
END
3.1.2/autogrow/fragments/MW_150/acid_anhydrides/ZINC59044288.pdb deleted 100644 → 0
View file @ 585dbbbf
COMPND acid_anhydrides_MOOSE_ZINC59044288.pdb
AUTHOR GENERATED BY OPEN BABEL 2.2.3
HETATM 1 C LIG 1 1.376 2.038 0.093 1.00 0.00 C
HETATM 2 C LIG 1 0.104 1.656 0.114 1.00 0.00 C
HETATM 3 C LIG 1 0.084 0.198 0.095 1.00 0.00 C
HETATM 4 O LIG 1 -0.917 -0.517 0.106 1.00 0.00 O
HETATM 5 O LIG 1 1.367 -0.240 0.063 1.00 0.00 O
HETATM 6 C LIG 1 2.196 0.833 0.060 1.00 0.00 C
HETATM 7 O LIG 1 3.425 0.788 0.035 1.00 0.00 O
HETATM 8 N LIG 1 -1.040 2.428 0.148 1.00 0.00 N
HETATM 9 N LIG 1 1.905 3.314 0.100 1.00 0.00 N
HETATM 10 H LIG 1 -1.007 3.437 0.161 1.00 0.00 H
HETATM 11 H LIG 1 -1.959 2.008 0.161 1.00 0.00 H
HETATM 12 H LIG 1 1.321 4.137 0.123 1.00 0.00 H
HETATM 13 H LIG 1 2.903 3.470 0.082 1.00 0.00 H
CONECT 1 2 2 6 9
CONECT 2 1 1 3 8
CONECT 3 2 4 4 5
CONECT 4 3 3
CONECT 5 3 6
CONECT 6 1 5 7 7
CONECT 7 6 6
CONECT 8 2 11 10
CONECT 9 1 13 12
CONECT 10 8
CONECT 11 8
CONECT 12 9
CONECT 13 9