[
  {
    "molid": "mol5036",
    "smiles": "Oc1ccc2c(c1)ncc1ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1ccc2c(c1)[nH+]cc1ccccc12",
        "std_free_energy": -3.411731243133545,
        "relative_population": 0.1373728719254655
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1ccc2c(c1)ncc1ccccc12",
        "std_free_energy": -5.249014854431152,
        "relative_population": 0.8626271280745346
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccc2c(c1)[nH+]cc1ccccc12",
        "std_free_energy": -1.2316697835922241,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc2c(c1)ncc1ccccc12",
        "std_free_energy": 0.1809762716293335,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.79,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.82999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.78999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8200002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.78000020980835,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.82000017166138,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]