[
  {
    "molid": "mol3778",
    "smiles": "c1ccc(-c2cnc(-c3cccnc3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2cnc(-c3cccnc3)o2)cc1",
        "std_free_energy": -7.45651912689209,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2cnc(-c3ccc[nH+]c3)o2)cc1",
        "std_free_energy": -0.7539727687835693,
        "relative_population": 0.7128211749830914
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2c[nH+]c(-c3cccnc3)o2)cc1",
        "std_free_energy": 0.15515270829200745,
        "relative_population": 0.28717882501690856
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.27,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]