[
  {
    "molid": "mol3784",
    "smiles": "c1ccc(-c2ccncc2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2ccncc2)nc1",
        "std_free_energy": -6.75986385345459,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2cc[nH+]cc2)nc1",
        "std_free_energy": -2.641274929046631,
        "relative_population": 0.7475391103264857
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2ccncc2)[nH+]c1",
        "std_free_energy": -1.5557446479797363,
        "relative_population": 0.25246088967351427
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(-c2cc[nH+]cc2)[nH+]c1",
        "std_free_energy": 9.955312728881836,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.76999998092651,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.19,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.19000005722046,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]