[
  {
    "molid": "mol8028",
    "smiles": "Cc1cnc2ccncc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc2ccncc2n1",
        "std_free_energy": -11.578311920166016,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc2cc[nH+]cc2n1",
        "std_free_energy": -1.7953078746795654,
        "relative_population": 0.3893839762629668
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]c2ccncc2n1",
        "std_free_energy": -1.2077046632766724,
        "relative_population": 0.21636412037152808
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cnc2ccncc2[nH+]1",
        "std_free_energy": -1.8077319860458374,
        "relative_population": 0.3942519033655052
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.315,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]