[
  {
    "molid": "mol4326",
    "smiles": "Nc1cccc2ccncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc2ccncc12",
        "std_free_energy": -5.325420379638672,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cccc2cc[nH+]cc12",
        "std_free_energy": -3.9927144050598145,
        "relative_population": 0.664534147200767
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1cccc2ccncc12",
        "std_free_energy": -3.3091483116149902,
        "relative_population": 0.3354658527992331
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]c1cccc2cc[nH+]cc12",
        "std_free_energy": 9.013705253601074,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.06,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.0599999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.40000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.05999994277954,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.18,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]