[
  {
    "molid": "mol4985",
    "smiles": "Nc1c2ccccc2nc2c(O)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c2ccccc2[nH+]c2c([O-])cccc12",
        "std_free_energy": -8.155818939208984,
        "relative_population": 0.9779534965591324
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1c2ccccc2nc2c(O)cccc12",
        "std_free_energy": -8.530884742736816,
        "relative_population": 0.45250095808762547
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c2ccccc2[nH+]c2c(O)cccc12",
        "std_free_energy": -8.721455574035645,
        "relative_population": 0.5474990419123186
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.05,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.0500002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.05000019073486,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.78999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.675,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]