[
  {
    "molid": "mol7432",
    "smiles": "Cc1cc(C)nc(NC(c2ccccc2)c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)nc(NC(c2ccccc2)c2ccccc2)n1",
        "std_free_energy": -6.7995285987854,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)[nH+]c(NC(c2ccccc2)c2ccccc2)n1",
        "std_free_energy": -2.4460461139678955,
        "relative_population": 0.5567032048551246
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)nc([NH2+]C(c2ccccc2)c2ccccc2)n1",
        "std_free_energy": -2.2182533740997314,
        "relative_population": 0.4432967951448754
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]