[
  {
    "molid": "mol5126",
    "smiles": "Oc1cccc2nc3ccccc3nc12",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1cccc2nc3ccccc3nc12",
        "std_free_energy": -7.704639911651611,
        "relative_population": 0.9994565395048098
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cccc2nc3ccccc3[nH+]c12",
        "std_free_energy": 2.7019827365875244,
        "relative_population": 0.3422862423867862
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1cccc2[nH+]c3ccccc3nc12",
        "std_free_energy": 2.048863410949707,
        "relative_population": 0.657711692941563
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cccc2nc3ccccc3nc12",
        "std_free_energy": -3.0698132514953613,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]