[
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    "molid": "mol32178",
    "smiles": "CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3[C@H](O)C12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12",
        "std_free_energy": -7.024203300476074,
        "relative_population": 0.6700323638473109
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      {
        "id": "0_4",
        "charge": 0,
        "smiles": "C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12",
        "std_free_energy": -6.286393165588379,
        "relative_population": 0.32038259166268596
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      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12",
        "std_free_energy": -7.2427287101745605,
        "relative_population": 0.49076528679180625
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      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "C[NH+](C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12",
        "std_free_energy": -5.029520511627197,
        "relative_population": 0.053664826342837486
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3[C@H](O)[C@@H]12",
        "std_free_energy": -7.157276153564453,
        "relative_population": 0.4505699901017273
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]