[
  {
    "molid": "mol1428",
    "smiles": "Oc1cccc2ncncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1cccc2ncncc12",
        "std_free_energy": -6.301277160644531,
        "relative_population": 0.9993266023421918
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cccc2nc[nH+]cc12",
        "std_free_energy": 1.865978717803955,
        "relative_population": 0.31663210891583354
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1cccc2[nH+]cncc12",
        "std_free_energy": 1.0967289209365845,
        "relative_population": 0.6833385086701451
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cccc2ncncc12",
        "std_free_energy": -3.138270378112793,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.41,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.40999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.62,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.61999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]