[
  {
    "molid": "mol7746",
    "smiles": "NNc1ccc2cccnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NNc1ccc2cccnc2c1",
        "std_free_energy": -4.774115562438965,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[NH2+]c1ccc2cccnc2c1",
        "std_free_energy": -4.491181373596191,
        "relative_population": 0.1746245425381572
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]Nc1ccc2cccnc2c1",
        "std_free_energy": -4.671098232269287,
        "relative_population": 0.2090461532567852
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NNc1ccc2ccc[nH+]c2c1",
        "std_free_energy": -5.75232458114624,
        "relative_population": 0.6163293042050575
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][NH2+]c1ccc2cccnc2c1",
        "std_free_energy": 1.2630481719970703,
        "relative_population": 0.9374093750374773
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.71000003814697,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.79999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]