[
  {
    "molid": "mol3922",
    "smiles": "c1ccc(-c2c[nH]cn2)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(-c2c[nH]cn2)nc1",
        "std_free_energy": -6.83112907409668,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(-c2c[nH]cn2)[nH+]c1",
        "std_free_energy": -2.637728691101074,
        "relative_population": 0.17125080029528406
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(-c2c[nH]c[nH+]2)nc1",
        "std_free_energy": -4.214517116546631,
        "relative_population": 0.8287491997047159
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc(-c2c[nH]c[nH+]2)[nH+]c1",
        "std_free_energy": 9.01116943359375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.492,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.42000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.33,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]