[
  {
    "molid": "mol4027",
    "smiles": "Cc1ccnnc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccnnc1C",
        "std_free_energy": -6.430667877197266,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccn[nH+]c1C",
        "std_free_energy": 0.32731276750564575,
        "relative_population": 0.4101031403106364
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc[nH+]nc1C",
        "std_free_energy": -0.03622625023126602,
        "relative_population": 0.5898968596893636
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.0999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]