[
  {
    "molid": "mol2147",
    "smiles": "Cc1ccnc(O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccnc(O)n1",
        "std_free_energy": -8.154803276062012,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccnc(O)[nH+]1",
        "std_free_energy": 2.1788692474365234,
        "relative_population": 0.5533444253696753
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc[nH+]c(O)n1",
        "std_free_energy": 2.393062114715576,
        "relative_population": 0.44665557463032474
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccnc([O-])n1",
        "std_free_energy": -1.0134578943252563,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.8000002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]