[
  {
    "molid": "mol1418",
    "smiles": "Cc1cnnc2c(O)cccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cnnc2c(O)cccc12",
        "std_free_energy": -6.4840803146362305,
        "relative_population": 0.9989365078458945
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cn[nH+]c2c(O)cccc12",
        "std_free_energy": 1.9630531072616577,
        "relative_population": 0.5484223462661502
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1c[nH+]nc2c(O)cccc12",
        "std_free_energy": 2.157830238342285,
        "relative_population": 0.4513614970004145
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cnnc2c([O-])cccc12",
        "std_free_energy": -2.1126654148101807,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.3400002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.28,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.1800001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.1800000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]