[
  {
    "molid": "mol3474",
    "smiles": "Cc1ccc(C)c(C(=N)c2ccccc2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(C)c(C(=N)c2ccccc2)c1",
        "std_free_energy": -3.7021119594573975,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(C)c(C(=[NH2+])c2ccccc2)c1",
        "std_free_energy": -4.616230010986328,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]