[
  {
    "molid": "mol3786",
    "smiles": "c1cncc(-c2ccncc2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cncc(-c2ccncc2)c1",
        "std_free_energy": -6.594681739807129,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1c[nH+]cc(-c2ccncc2)c1",
        "std_free_energy": -1.910093069076538,
        "relative_population": 0.43101886550709945
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1cncc(-c2cc[nH+]cc2)c1",
        "std_free_energy": -2.187788486480713,
        "relative_population": 0.5689811344929006
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1c[nH+]cc(-c2cc[nH+]cc2)c1",
        "std_free_energy": 6.613607883453369,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.8499999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.84999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]