[
  {
    "molid": "mol46",
    "smiles": "CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21",
        "std_free_energy": -5.843146324157715,
        "relative_population": 0.8459812728323133
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2ccc(C)[nH+]c21",
        "std_free_energy": -4.139723300933838,
        "relative_population": 0.15401872716768675
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21",
        "std_free_energy": -6.720646858215332,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.13000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.153333333,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]