[
  {
    "molid": "mol7452",
    "smiles": "CCSc1ccncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCSc1ccncn1",
        "std_free_energy": -7.245277404785156,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCSc1ccnc[nH+]1",
        "std_free_energy": 2.026634693145752,
        "relative_population": 0.5957374162996464
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCSc1cc[nH+]cn1",
        "std_free_energy": 2.414370059967041,
        "relative_population": 0.4042625837003535
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.59999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]