[
  {
    "molid": "mol5310",
    "smiles": "Nc1ccc(O)c(C(=O)O)c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "[NH3+]c1ccc(O)c(C(=O)[O-])c1",
        "std_free_energy": -7.778175354003906,
        "relative_population": 0.9925460950183581
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(O)c(C(=O)O)c1",
        "std_free_energy": 2.101428270339966,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Nc1ccc(O)c(C(=O)[O-])c1",
        "std_free_energy": -9.807365417480469,
        "relative_population": 0.9999721003951015
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1ccc([O-])c(C(=O)[O-])c1",
        "std_free_energy": 5.083283424377441,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 13.9,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]