[
  {
    "molid": "mol1426",
    "smiles": "Oc1ncc2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ncc2ccccc2n1",
        "std_free_energy": -7.872234344482422,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ncc2ccccc2[nH+]1",
        "std_free_energy": 5.2350358963012695,
        "relative_population": 0.4622971417136423
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1nc2ccccc2c[nH+]1",
        "std_free_energy": 5.083937644958496,
        "relative_population": 0.5377028582863578
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ncc2ccccc2n1",
        "std_free_energy": 0.758760392665863,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.6899995803833,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.29999995231628,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.73000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]