[
  {
    "molid": "mol4585",
    "smiles": "c1cnc2ccncc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1cnc2ccncc2c1",
        "std_free_energy": -7.593441963195801,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1cnc2cc[nH+]cc2c1",
        "std_free_energy": -2.0306122303009033,
        "relative_population": 0.5213931048496806
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1c[nH+]c2ccncc2c1",
        "std_free_energy": -1.9449875354766846,
        "relative_population": 0.47860689515031934
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1c[nH+]c2cc[nH+]cc2c1",
        "std_free_energy": 10.462861061096191,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.76,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.75999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.18,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]