[
  {
    "molid": "mol368",
    "smiles": "CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3",
        "std_free_energy": -4.645130634307861,
        "relative_population": 0.9996369207439421
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCn1nc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3",
        "std_free_energy": -6.2898359298706055,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]