[
  {
    "molid": "mol7009",
    "smiles": "NC(=O)c1cncnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)c1cncnc1N",
        "std_free_energy": -7.413665294647217,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)c1cnc[nH+]c1N",
        "std_free_energy": -0.3558526039123535,
        "relative_population": 0.4247695255733061
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)c1c[nH+]cnc1N",
        "std_free_energy": -0.27607062458992004,
        "relative_population": 0.3921971902802993
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC(=O)c1cncnc1[NH3+]",
        "std_free_energy": 0.4860261082649231,
        "relative_population": 0.18303328414639455
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.13,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.13000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]