[
  {
    "molid": "mol7211",
    "smiles": "Cn1cc(C(N)=O)cnc1=N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cc(C(N)=O)cnc1=N",
        "std_free_energy": -3.2689859867095947,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1cc(C(N)=O)c[nH+]c1=N",
        "std_free_energy": -8.409224510192871,
        "relative_population": 0.42362637151768073
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cc(C(N)=O)cnc1=[NH2+]",
        "std_free_energy": -8.71712875366211,
        "relative_population": 0.5763736284823192
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.08,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]