[
  {
    "molid": "mol3387",
    "smiles": "Nc1ccc(/N=N/c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(/N=N/c2ccccc2)cc1",
        "std_free_energy": -7.339578151702881,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(/N=N/c2ccccc2)cc1",
        "std_free_energy": 1.1078540086746216,
        "relative_population": 0.8158794928571708
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1ccc(/N=[NH+]/c2ccccc2)cc1",
        "std_free_energy": 2.5965301990509033,
        "relative_population": 0.1841205071428292
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.8199999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]