[
  {
    "molid": "mol5255",
    "smiles": "Nc1c(O)cccc1C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]c1c(O)cccc1C(=O)[O-]",
        "std_free_energy": -5.352252960205078,
        "relative_population": 0.7306508409812875
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1c(O)cccc1C(=O)O",
        "std_free_energy": -4.3543219566345215,
        "relative_population": 0.2693481272771549
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1c(O)cccc1C(=O)O",
        "std_free_energy": 4.4395599365234375,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1c(O)cccc1C(=O)[O-]",
        "std_free_energy": -9.029735565185547,
        "relative_population": 0.9996803045754858
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1c([O-])cccc1C(=O)[O-]",
        "std_free_energy": 0.22438529133796692,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.192,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.19,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.19999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.99,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.118,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.12,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 10.09,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]