[
  {
    "molid": "mol1432",
    "smiles": "Cc1ncnc2c(O)cccc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ncnc2c(O)cccc12",
        "std_free_energy": -7.412898063659668,
        "relative_population": 0.999516340480273
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc[nH+]c2c(O)cccc12",
        "std_free_energy": 1.7871427536010742,
        "relative_population": 0.5051707184074954
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]cnc2c(O)cccc12",
        "std_free_energy": 1.8078798055648804,
        "relative_population": 0.49480283814014175
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ncnc2c([O-])cccc12",
        "std_free_energy": -2.3287997245788574,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.75,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.77000045776367,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.90000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.88000011444092,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]