[
  {
    "molid": "mol8830",
    "smiles": "NNc1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1ccc(Cl)cc1",
        "std_free_energy": -5.395671844482422,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]Nc1ccc(Cl)cc1",
        "std_free_energy": -1.1305785179138184,
        "relative_population": 0.6508836873803857
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N[NH2+]c1ccc(Cl)cc1",
        "std_free_energy": -0.5076526999473572,
        "relative_population": 0.3491163126196143
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][NH2+]c1ccc(Cl)cc1",
        "std_free_energy": 7.572410583496094,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.96000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -6.09999990463257,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -6.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]