[
  {
    "molid": "mol3994",
    "smiles": "CSc1cnccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1cnccn1",
        "std_free_energy": -10.581090927124023,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1c[nH+]ccn1",
        "std_free_energy": 2.1618754863739014,
        "relative_population": 0.7418223049866239
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1cncc[nH+]1",
        "std_free_energy": 3.217337131500244,
        "relative_population": 0.2581776950133761
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.515,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.479999989271164,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.550000011920929,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]