[
  {
    "molid": "mol1413",
    "smiles": "Oc1cnnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1cnnc2ccccc12",
        "std_free_energy": -7.676380157470703,
        "relative_population": 0.9999990545720945
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1cn[nH+]c2ccccc12",
        "std_free_energy": 8.793988227844238,
        "relative_population": 0.5214870953776342
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1c[nH+]nc2ccccc12",
        "std_free_energy": 8.937053680419922,
        "relative_population": 0.4519714781295223
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cnnc2ccccc12",
        "std_free_energy": -1.6282646656036377,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.2700005,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.27000045776367,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": -0.34999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]