[
  {
    "molid": "mol5012",
    "smiles": "Oc1c2ccccc2nc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-]c1c2ccccc2[nH+]c2ccccc12",
        "std_free_energy": -6.907255172729492,
        "relative_population": 0.3162357279686427
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1c2ccccc2nc2ccccc12",
        "std_free_energy": -7.678380489349365,
        "relative_population": 0.6837642720313574
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1c2ccccc2[nH+]c2ccccc12",
        "std_free_energy": 7.529169082641602,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1c2ccccc2nc2ccccc12",
        "std_free_energy": 4.404575347900391,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 0.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.31999999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.319999992847443,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.319999992847443,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -0.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]