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Add another torsion multiplicity torsion drive supplement (#356)
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...14-OpenFF-Torsion-Multiplicity-Torsion-Drive-Coverage-Supplement-v1.0/README.md
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| # OpenFF Torsion Multiplicity Torsion Drive Coverage Supplement v1.0 | ||
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| ## Description | ||
| A torsion drive data set created to improve the coverage of both existing Sage | ||
| 2.2.0 proper torsion parameters and new parameters added through the torsion | ||
| multiplicity project. The molecules in this data set were partly selected from | ||
| the ChEMBL 33 database and partly generated manually to match parameters not | ||
| covered by ChEMBL. | ||
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| ## General Information | ||
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| * Date: 2024-06-14 | ||
| * Class: OpenFF TorsionDrive Dataset | ||
| * Purpose: Improver proper torsion coverage in Sage | ||
| * Name: OpenFF Torsion Multiplicity Torsion Drive Coverage Supplement v1.0 | ||
| * Number of unique molecules: 58 | ||
| * Number of filtered molecules: 0 | ||
| * Number of conformers: 59 | ||
| * Number of conformers per molecule (min, mean, max): 1, 3.08, 10 | ||
| * Mean molecular weight: 174.43 | ||
| * Max molecular weight: 401.33 | ||
| * Charges: [0.0, 1.0, 2.0] | ||
| * Dataset submitter: Brent Westbrook | ||
| * Dataset generator: Brent Westbrook | ||
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| ## QCSubmit Generation Pipeline | ||
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| * `generate-dataset.ipynb`: This notebook shows how the dataset was prepared | ||
| from the input files: `dataset.smi`, `ff.offxml`, and `test.toml`. | ||
| * The list of proper torsion parameter ID and SMILES pairs in `dataset.smi` were | ||
| collected by searching the ChEMBL database for all of the molecules matching | ||
| the parameters of interest. The code used for these steps can be found | ||
| [here][frag]. Some of these (those for parameters `t146j`, `t144j`, `t117k`, | ||
| `t116i`, and `t142j`) were then truncated manually to remove large functional | ||
| groups far from the target dihedral. Finally, the last 20 molecules in | ||
| `dataset.smi` were designed by hand to match their corresponding parameter | ||
| because these parameters were not matched by any molecules in ChEMBL. | ||
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| ## QCSubmit Manifest | ||
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| ### Input Files | ||
| * `generate-dataset.ipynb`: Notebook describing dataset generation and submission | ||
| * `dataset.smi`: Sequence of parameter ID, mapped SMILES, dihedral index tuples processed by the notebook | ||
| * `ff.offxml`: Draft force field with Sage 2.2.0 proper torsions split to ensure single multiplicities | ||
| * `test.toml`: Experimental input file for defining variables used throughout the QCA submission process | ||
| * `input-environment.yaml`: Environment file used to create Python environment for the notebook | ||
| * `full-environment.yaml`: Fully-resolved environment used to execute the notebook | ||
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| ### Output Files | ||
| * `dataset.json.bz2`: Compressed dataset ready for submission | ||
| * `dataset.pdf`: Visualization of dataset molecules | ||
| * `output.smi`: Smiles strings for dataset molecules | ||
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| ## Metadata | ||
| * Elements: {N, Br, H, P, Cl, O, C, S} | ||
| * Spec: default | ||
| * basis: DZVP | ||
| * implicit_solvent: None | ||
| * keywords: {} | ||
| * maxiter: 200 | ||
| * method: B3LYP-D3BJ | ||
| * program: psi4 | ||
| * SCF properties: | ||
| * dipole | ||
| * quadrupole | ||
| * wiberg_lowdin_indices | ||
| * mayer_indices | ||
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| <!-- References --> | ||
| [frag]: https://github.com/ntBre/valence-fitting/tree/c1e98fb20e7a4c9622ff031d8b23fb0b1846be7d/02_curate-data/frag |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,69 @@ | ||
| t61g [O:1]([C:2]([C:3]([N+:4]1([C:5]([C:6]([H:16])([H:17])[H:18])([H:14])[H:15])[C:7]([H:19])([H:20])[C:8]1([H:21])[H:22])([H:12])[H:13])([H:10])[H:11])[H:9] (2, 3, 6, 18) | ||
| t120h [c:1]1([H:16])[c:2]([H:17])[c:3]([S:4](=[O:5])(=[O:6])[N:7]=[S:8]([C:9]([H:18])([H:19])[H:20])[C:10]([C:11]([H:23])([H:24])[H:25])([H:21])[H:22])[c:12]([H:26])[c:13]([H:27])[c:14]1[C:15]([H:28])([H:29])[H:30] (8, 7, 9, 10) | ||
| t146j [H:28][C:1]([C:2]([C:3](/[N:4]=[S:5](\[N:6]([C:7]([C:8]([C:9]([H:27])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])[H:17])[C:10]([H:24])([H:25])[H:26])([H:15])[H:16])([H:13])[H:14])([H:11])[H:12] (6, 5, 4, 9) | ||
| t147j [c:1]1([H:21])[c:2]([H:22])[c:3]([H:23])[c:4]([S:5](=[O:6])(=[O:7])[N:8]=[S:9]([c:10]2[c:11]([H:24])[c:12]([H:25])[c:13]([C:14]([H:26])([H:27])[H:28])[c:15]([H:29])[c:16]2[H:30])[N:17]([C:18]([H:32])([H:33])[H:34])[H:31])[c:19]([H:35])[c:20]1[H:36] (9, 8, 16, 17) | ||
| t150h [C:1](=[S:2]([C:3]1=[C:4]2[C:5](=[O:6])[C:7]([H:27])([H:28])[C:8]([H:29])([H:30])[C:9]([H:31])([H:32])[C:10]2=[C:11]([Cl:12])[S:13]1)[N:14]([C:15](=[O:16])[N:17]([c:18]1[c:19]([H:35])[c:20]([H:36])[c:21]([Cl:22])[c:23]([H:37])[c:24]1[H:38])[H:34])[H:33])([H:25])[H:26] (2, 1, 13, 14) | ||
| t159g [O:1]([P:2]([O:3][H:8])[C:4]([N:5]([H:10])[H:11])([C:6]([H:12])([H:13])[H:14])[H:9])[H:7] (2, 1, 0, 6) | ||
| t159g [O:1]([P:2]([O:3][H:8])[C:4]([N:5]([H:10])[H:11])([C:6]([H:12])([H:13])[H:14])[H:9])[H:7] (3, 1, 0, 6) | ||
| t130h [C:1](=[C:2]([N+:3]([N:4]([C:5]([C:6]([C:7](=[O:8])[O-:9])([H:18])[H:19])([H:16])[H:17])[H:15])([C:10]([H:20])([H:21])[H:22])[C:11]([H:23])([H:24])[H:25])[H:14])([H:12])[H:13] (1, 2, 3, 4) | ||
| t149j [c:1]1([H:13])[c:2]([H:14])[c:3]([H:15])[c:4]([N:5]2[S:6](=[O:7])[O:8][C:9]([H:16])([H:17])[C:10]2([H:18])[H:19])[c:11]([H:20])[c:12]1[H:21] (6, 5, 4, 9) | ||
| t149j [c:1]1([H:21])[c:2]([H:22])[c:3]([C:4]([O:5][S:6](=[O:7])[N:8]([C:9]([C:10]([Cl:11])([H:27])[H:28])([H:25])[H:26])[C:12]([C:13]([Cl:14])([H:31])[H:32])([H:29])[H:30])([H:23])[H:24])[c:15]([H:33])[c:16]([H:34])[c:17]1[N+:18](=[O:19])[O-:20] (6, 5, 7, 8) | ||
| t127i [O:1]([C@@:2]1([H:22])[O:3][N+:4]([C:5]([c:6]2[c:7]([H:25])[c:8]([H:26])[c:9]([H:27])[c:10]([H:28])[c:11]2[H:29])([H:23])[H:24])([C:12]([c:13]2[c:14]([H:32])[c:15]([H:33])[c:16]([H:34])[c:17]([H:35])[c:18]2[H:36])([H:30])[H:31])[C:19]([H:37])([H:38])[C:20]1([H:39])[H:40])[H:21] (1, 2, 3, 11) | ||
| t117k [C:1]1([H:15])=[C:2]([Cl:3])[C:4](=[O:5])[C:6]([S+:7]2[C:8]([H:16])=[C:9]([H:17])[C:10]([C:11]([H:18])([H:19])[H:20])=[C:12]2[H:21])=[C:13]([H:22])[O:14]1 (7, 6, 11, 9) | ||
| t123ah [c:1]1([H:18])[c:2]([H:19])[c:3]([H:20])[c:4]([P:5]([c:6]2[c:7]([H:21])[c:8]([H:22])[c:9]([H:23])[c:10]([H:24])[c:11]2[H:25])[C:12]([C:13]([C:14]([N:15]([H:32])[H:33])([H:30])[H:31])([H:28])[H:29])([H:26])[H:27])[c:16]([H:34])[c:17]1[H:35] (3, 4, 11, 12) | ||
| t123ah [C:1]([P:2]([C:3]([H:8])([H:9])[H:10])[C:4]([H:11])([H:12])[H:13])([H:5])([H:6])[H:7] (0, 1, 2, 7) | ||
| t124g [c:1]1([H:20])[n:2][c:3]([P:4]([c:5]2[n:6][c:7]([H:21])[c:8]([H:22])[c:9]([H:23])[c:10]2[H:24])[c:11]2[c:12]([H:25])[c:13]([H:26])[c:14]([H:27])[c:15]([H:28])[c:16]2[H:29])[c:17]([H:30])[c:18]([H:31])[c:19]1[H:32] (2, 3, 4, 5) | ||
| t138a [O:1]([c:2]1[c:3]([H:16])[c:4]([H:17])[c:5](/[C:6](=[N:7]\[N+:8]([C:9]([H:19])([H:20])[H:21])([C:10]([H:22])([H:23])[H:24])[C:11]([H:25])([H:26])[H:27])[H:18])[c:12]([H:28])[c:13]1[O:14][H:29])[H:15] (5, 6, 7, 8) | ||
| t142j [O:1]([C@@:2]1([H:23])[C@:3]([O:4][H:25])([H:24])[C@@:5]([H:44])([H:26])[O:6][C@@:7]1([C:8]([O:9][S+:10]([C:11]([H:30])([H:31])[H:32])[C:12]([C:13]([c:14]1[c:15]([H:37])[c:16]([H:38])[c:17]([H:39])[c:18]([H:40])[c:19]1[O:20][C:21]([H:41])([H:42])[H:43])([H:35])[H:36])([H:33])[H:34])([H:28])[H:29])[H:27])[H:22] (7, 8, 9, 10) | ||
| t142j [O:1]([C@@:2]1([H:21])[C@:3]([O:4][H:23])([H:22])[C@@:5]([H:40])([H:24])[O:6][C@@:7]1([C:8]([O:9][S+:10]([C:11]([H:28])([H:29])[H:30])[C:12]([C:13]([c:14]1[c:15]([H:35])[c:16]([H:36])[c:17]([H:37])[c:18]([H:38])[c:19]1[H:39])([H:33])[H:34])([H:31])[H:32])([H:26])[H:27])[H:25])[H:20] (7, 8, 9, 10) | ||
| t144j [H:28][C:1]([C:2]([C:3](/[N:4]=[S:5](\[N:6]([C:7]([C:8]([C:9]([H:27])([H:22])[H:23])([H:20])[H:21])([H:18])[H:19])[H:17])[C:10]([H:24])([H:25])[H:26])([H:15])[H:16])([H:13])[H:14])([H:11])[H:12] (9, 4, 5, 16) | ||
| t144j [c:1]1([H:20])[c:2]([H:21])[c:3]([C:4]([H:22])([H:23])[H:24])[c:5]([H:25])[c:6]([H:26])[c:7]1[C:8](=[O:9])[N:10](/[S:11](=[N:12]/[C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C:16]([Cl:17])([Cl:18])[Cl:19])[H:27] (15, 10, 9, 26) | ||
| t145j [c:1]1([H:21])[c:2]([H:22])[c:3]([H:23])[c:4]([S:5](=[O:6])(=[O:7])[N:8]=[S:9]([c:10]2[c:11]([H:24])[c:12]([H:25])[c:13]([C:14]([H:26])([H:27])[H:28])[c:15]([H:29])[c:16]2[H:30])[N:17]([C:18]([H:32])([H:33])[H:34])[H:31])[c:19]([H:35])[c:20]1[H:36] (9, 8, 16, 30) | ||
| t148j [O:1]([S:2](=[O:3])[N:4]([H:6])[H:7])[H:5] (2, 1, 3, 5) | ||
| t148j [C:1]1([H:17])=[C:2]([C:3]([C:4]2=[N:5][O:6][S:7](=[O:8])[N:9]2[H:20])([H:18])[H:19])[c:10]2[c:11]([H:21])[c:12]([H:22])[c:13]([H:23])[c:14]([H:24])[c:15]2[O:16]1 (7, 6, 8, 19) | ||
| t151h [c:1]1([H:20])[c:2]([H:21])[c:3]([C:4]([H:22])([H:23])[H:24])[c:5]([H:25])[c:6]([H:26])[c:7]1[C:8](=[O:9])[N:10](/[S:11](=[N:12]/[C:13](=[O:14])[C:15]([H:28])([H:29])[H:30])[C:16]([Cl:17])([Cl:18])[Cl:19])[H:27] (7, 9, 10, 15) | ||
| t152h [C:1]1([H:18])=[C:2]([C:3]([C:4]2=[N:5][O:6][S:7](=[O:8])[N:9]2[H:21])([H:19])[H:20])[c:10]2[c:11]([H:22])[c:12]([Br:13])[c:14]([H:23])[c:15]([H:24])[c:16]2[O:17]1 (3, 8, 6, 7) | ||
| t154h [N:1](=[S:2]([c:3]1[c:4]([H:16])[c:5]([H:17])[c:6]([H:18])[c:7]([H:19])[c:8]1[H:20])[c:9]1[c:10]([H:21])[c:11]([H:22])[c:12]([H:23])[c:13]([H:24])[c:14]1[H:25])[H:15] (2, 1, 0, 14) | ||
| t161g [O:1]([P:2](=[O:3])(/[N:4]=[C:5]1\[N:6]([H:14])[C:7](=[O:8])[C:9]([H:15])([H:16])[N:10]1[C:11]([H:17])([H:18])[H:19])[O:12][H:20])[H:13] (0, 1, 3, 4) | ||
| t142k [c:1]1([H:22])[c:2]([H:23])[c:3]([H:24])[c:4]([S+:5]2[c:6]3[c:7]([H:25])[c:8]([H:26])[c:9]([H:27])[c:10]([H:28])[c:11]3[C:12](=[O:13])[N:14]2[C:15]([H:29])([H:30])[H:31])[c:16]([C:17](=[O:18])[N:19]([C:20]([H:33])([H:34])[H:35])[H:32])[c:21]1[H:36] (3, 4, 13, 11) | ||
| t84h [c:1]1([H:17])[c:2]([H:18])[c:3]([H:19])[c:4]2[c:5]([c:6]1[H:20])[n+:7]([O-:8])[n:9][c:10]([N:11]([C:12]1([H:22])[C:13]([H:23])([H:24])[C:14]1([H:25])[H:26])[H:21])[n+:15]2[O-:16] (3, 14, 9, 10) | ||
| t89 [O:1]([C:2](=[O:3])[C:4]([S:5][C:6]1=[N:7][S:8](=[O:9])(=[O:10])[c:11]2[c:12]([H:20])[c:13]([H:21])[c:14]([H:22])[c:15]([H:23])[c:16]21)([H:18])[H:19])[H:17] (4, 5, 6, 7) | ||
| t115i [O:1]([C:2]([C@:3]([O:4][S:5](=[O:6])(=[O:7])[O-:8])([C@:9]([O:10][H:26])([C:11]([S+:12]1[C:13]([H:29])([H:30])[C@:14]([O:15][H:32])([H:31])[C@@:16]([O:17][H:34])([H:33])[C@:18]1([C:19]([O:20][H:38])([H:36])[H:37])[H:35])([H:27])[H:28])[H:25])[H:24])([H:22])[H:23])[H:21] (10, 11, 12, 13) | ||
| t116i [C:1]1([H:15])=[C:2]([H:16])[S+:3]([C:4](=[O:5])[N:6]2[C:7](=[O:8])/[C:9]([H:20])([H:21])[C:10](=[O:11])[N:12]2[H:17])[C:13]([H:18])=[C:14]1[H:19] (1, 2, 12, 17) | ||
| t116i [C:1]1([H:15])=[C:2]([Cl:3])[C:4](=[O:5])[C:6]([S+:7]2[C:8]([H:16])=[C:9]([H:17])[C:10]([C:11]([H:18])([H:19])[H:20])=[C:12]2[H:21])=[C:13]([H:22])[O:14]1 (5, 6, 7, 15) | ||
| t116j [O:1]([C:2](=[O:3])[C@@:4]([N:5]([H:13])[H:14])([C:6]([C:7]([S+:8]([C:9]([H:19])([H:20])[H:21])[C:10]([H:22])([H:23])[H:24])([H:17])[H:18])([H:15])[H:16])[H:12])[H:11] (6, 7, 8, 18) | ||
| t141 [O:1](/[N:2]=[N+:3](\[O-:4])[N:5]([C:6]([H:11])([H:12])[H:13])[C:7]([C:8]([O:9][H:18])([H:16])[H:17])([H:14])[H:15])[H:10] (0, 1, 2, 3) | ||
| t141 [O:1](/[N:2]=[N+:3](\[O-:4])[N:5]([C:6]([H:11])([H:12])[H:13])[C:7]([C:8]([O:9][H:18])([H:16])[H:17])([H:14])[H:15])[H:10] (0, 1, 2, 4) | ||
| t141 [C:1]1([H:15])=[C:2]([O-:3])[O:4][N:5]=[N+:6]1[C:7]([C:8]([N+:9]1=[N:10][O:11][C:12]([O-:13])=[C:14]1[H:20])([H:18])[H:19])([H:16])[H:17] (3, 4, 5, 6) | ||
| t141ci [O:1]([C:2](=[O:3])[C:4]1=[N:5][N:6]([H:14])[C:7]2=[C:8]1[C:9]([H:15])([H:16])[C@@:10]1([H:17])[C:11]([H:18])([H:19])[C@@:12]21[H:20])[H:13] (7, 6, 11, 19) | ||
| t141ci [N:1]1([H:13])[N:2]=[C:3]2[C:4]([H:14])([H:15])[C:5]([H:16])([H:17])[C:6]([H:18])([H:19])[C:7]([H:20])([H:21])[C:8]([H:22])([H:23])[C:9]([H:24])([H:25])[C:10]2([H:26])[C:11]1=[O:12] (3, 2, 9, 25) | ||
| t141ch [C:1]1([H:10])=[C:2]2[C:3]([H:11])([H:12])[C:4](=[O:5])[O:6][C:7]2([H:13])[C:8]([H:14])([H:15])[C:9]1([H:16])[H:17] (0, 1, 6, 12) | ||
| t141ch [c:1]1([H:11])[c:2]([H:12])[c:3]([H:13])[c:4]2[c:5]([c:6]1[H:14])[C:7]([H:15])([H:16])[C:8]1([H:17])[O:9][C:10]21[H:18] (2, 3, 9, 17) | ||
| t141ah [N:1](=[C:2]1[N:3]([H:10])[C:4](=[O:5])[N:6]2[C:7]([H:11])([H:12])[C:8]12[H:13])[H:9] (3, 5, 7, 12) | ||
| t141ah [O:1]([C:2](=[O:3])[C:4]1=[C:5]([H:13])[S:6][C:7]2([H:14])[N:8]1[C:9](=[O:10])[C:11]2([H:15])[H:16])[H:12] (8, 7, 6, 13) | ||
| t141ah [N:1]1([H:11])[C:2](=[O:3])[N:4]2[C:5]([H:12])([H:13])[S:6][C:7]([H:14])([H:15])[C:8]2([H:16])[C:9]1=[O:10] (4, 3, 7, 15) | ||
| t141bg [C:1]1([H:10])=[N:2][C:3]2=[C:4]([H:11])[C:5]([H:12])=[N:6][N:7]2[C:8]([H:13])=[C:9]1[H:14] (4, 5, 6, 7) | ||
| t141cg [C:1]1([H:7])([H:8])[O:2][C:3]([H:9])([H:10])[C:4]2([H:11])[O:5][C:6]12[H:12] (0, 5, 3, 10) | ||
| t141cg [C:1]1([H:8])=[C:2]([H:9])[C:3]2([H:10])[O:4][C:5]2([H:11])[C:6]([H:12])=[C:7]1[H:13] (9, 2, 4, 10) | ||
| t141cj [C:1]1([H:11])=[N:2][C:3]2=[C:4]([H:12])[C:5]([H:13])=[C:6]([H:14])[N:7]([C:8]([H:15])([H:16])[H:17])[C:9]2=[C:10]1[H:18] (3, 2, 8, 9) | ||
| # above are from chembl without modification, below are written manually | ||
| t158i [C:1]([S+:2]([C:3]([H:8])([H:9])[H:10])[S:4][H:11])([H:5])([H:6])[H:7] (0, 1, 3, 10) | ||
| t156h [O:1]=[S:2]([C:3]([H:6])([H:7])[H:8])[N:4]=[C:5]([H:9])[H:10] (0, 1, 3, 4) | ||
| t148i [O:1]=[S:2]([C:3]([H:8])([H:9])[H:10])[N+:4]([H:5])([C:6]([H:11])([H:12])[H:13])[C:7]([H:14])([H:15])[H:16] (0, 1, 3, 4) | ||
| t145i [C:1](=[C:2]([S:3](=[O:4])[N+:5]([H:6])([C:7]([H:12])([H:13])[H:14])[C:8]([H:15])([H:16])[H:17])[H:11])([H:9])[H:10] (1, 2, 4, 5) | ||
| t149i [O:1]=[S:2]([N+:3]([H:4])([H:5])[C:6]([H:8])([H:9])[H:10])[H:7] (0, 1, 2, 5) | ||
| t144g [C:1]([S:2]([C:3]([H:12])([H:13])[H:14])([C:4]([H:15])([H:16])[H:17])[N+:5]([H:6])([H:7])[C:8]([H:18])([H:19])[H:20])([H:9])([H:10])[H:11] (3, 1, 4, 6) | ||
| t132h [C:1]([N:2]([N+:3]([H:4])([H:5])[C:6]([H:11])([H:12])[H:13])[H:10])([H:7])([H:8])[H:9] (0, 1, 2, 4) | ||
| t148g [O:1]=[S:2](=[O:3])([N+:4]([H:5])([H:6])[C:7]([H:9])([H:10])[H:11])[H:8] (2, 1, 3, 5) | ||
| t149g [O:1]=[S:2](=[O:3])([N+:4]([H:5])([H:6])[C:7]([H:9])([H:10])[H:11])[H:8] (2, 1, 3, 6) | ||
| t146i [C:1]([S:2](=[O:3])[N+:4]([H:5])([H:6])[C:7]([H:11])([H:12])[H:13])([H:8])([H:9])[H:10] (0, 1, 3, 6) | ||
| t131g [C:1]([N+:2]([H:3])([H:4])[N+:5]([H:6])([H:7])[C:8]([H:12])([H:13])[H:14])([H:9])([H:10])[H:11] (3, 1, 4, 6) | ||
| t145g [C:1](=[C:2]([S:3](=[O:4])(=[O:5])[N+:6]([H:7])([H:8])[C:9]([H:13])([H:14])[H:15])[H:12])([H:10])[H:11] (1, 2, 5, 7) | ||
| t158j [C:1]([S+:2]([H:3])[S+:4]([H:5])[C:6]([H:10])([H:11])[H:12])([H:7])([H:8])[H:9] (2, 1, 3, 5) | ||
| t60g [C:1]([N+:2]([H:3])([H:4])[C:5]1([H:11])[C:6]([H:12])([H:13])[C:7]1([H:14])[H:15])([H:8])([H:9])[H:10] (3, 1, 4, 6) | ||
| t147i [C:1](=[C:2]([S:3](=[O:4])[N+:5]([H:6])([H:7])[C:8]([H:12])([H:13])[H:14])[H:11])([H:9])[H:10] (1, 2, 4, 7) | ||
| t144i [C:1]([S:2](=[O:3])[N+:4]([H:5])([H:6])[C:7]([H:11])([H:12])[H:13])([H:8])([H:9])[H:10] (0, 1, 3, 5) | ||
| t59g [C:1]([N+:2]([H:3])([H:4])[C:5]1([H:11])[C:6]([H:12])([H:13])[C:7]1([H:14])[H:15])([H:8])([H:9])[H:10] (3, 1, 4, 10) | ||
| t153h [O:1]=[S:2]([N:3]([N:4]=[C:5]([H:8])[H:9])[H:7])[H:6] (0, 1, 2, 3) | ||
| t146g [C:1]([S:2](=[O:3])(=[O:4])[N+:5]([H:6])([H:7])[C:8]([H:12])([H:13])[H:14])([H:9])([H:10])[H:11] (0, 1, 4, 7) | ||
| t147g [C:1](=[C:2]([S:3](=[O:4])(=[O:5])[N+:6]([H:7])([H:8])[C:9]([H:13])([H:14])[H:15])[H:12])([H:10])[H:11] (1, 2, 5, 8) |
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