[
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    "molid": "mol32331",
    "smiles": "CCC=CCc1nc(C(=O)O)cn1C(C(=O)O)C(C)(C)S",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)[S-]",
        "std_free_energy": -1.8930609226226807,
        "relative_population": 1.0
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)S",
        "std_free_energy": -11.046110153198242,
        "relative_population": 0.9975487326980125
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC=CCc1nc(C(=O)[O-])cn1[C@@H](C(=O)O)C(C)(C)S",
        "std_free_energy": -8.944499969482422,
        "relative_population": 0.17616712638166093
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      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CCC=CCc1nc(C(=O)O)cn1[C@@H](C(=O)[O-])C(C)(C)S",
        "std_free_energy": -9.860987663269043,
        "relative_population": 0.4405045700328109
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "CCC=CCc1[nH+]c(C(=O)[O-])cn1[C@@H](C(=O)[O-])C(C)(C)S",
        "std_free_energy": -9.721172332763672,
        "relative_population": 0.38302700256107747
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.4000001,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      }
    ]
  }
]