[
  {
    "molid": "mol4975",
    "smiles": "Nc1cccc2cc3ccccc3nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc2cc3ccccc3nc12",
        "std_free_energy": -6.659391403198242,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cccc2cc3ccccc3nc12",
        "std_free_energy": -1.1773102283477783,
        "relative_population": 0.5207025593033554
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1cccc2cc3ccccc3[nH+]c12",
        "std_free_energy": -1.0944526195526123,
        "relative_population": 0.4792974406966445
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1cccc2cc3ccccc3[nH+]c12",
        "std_free_energy": 13.034856796264648,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.4000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.3600001335144,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]