[
  {
    "molid": "mol3779",
    "smiles": "c1ccc(-c2cnc(-c3ccncc3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2cnc(-c3ccncc3)o2)cc1",
        "std_free_energy": -7.020722389221191,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2c[nH+]c(-c3ccncc3)o2)cc1",
        "std_free_energy": 0.2569221556186676,
        "relative_population": 0.27332309947471145
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2cnc(-c3cc[nH+]cc3)o2)cc1",
        "std_free_energy": -0.7209051847457886,
        "relative_population": 0.7266769005252885
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]