[
  {
    "molid": "mol7135",
    "smiles": "Cn1cccnc1=NCc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1cccnc1=NCc1ccccc1",
        "std_free_energy": -1.2469042539596558,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1ccc[nH+]c1=NCc1ccccc1",
        "std_free_energy": -7.815502166748047,
        "relative_population": 0.2234864387960093
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1cccnc1=[NH+]Cc1ccccc1",
        "std_free_energy": -9.060965538024902,
        "relative_population": 0.7765135612039906
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]