[
  {
    "molid": "mol7499",
    "smiles": "CNc1cc(SC)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1cc(SC)ncn1",
        "std_free_energy": -6.72390079498291,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1cc(SC)nc[nH+]1",
        "std_free_energy": -1.1972150802612305,
        "relative_population": 0.45219602195542863
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CNc1cc(SC)[nH+]cn1",
        "std_free_energy": -0.9295247197151184,
        "relative_population": 0.3459953730110991
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH2+]c1cc(SC)ncn1",
        "std_free_energy": -0.390419065952301,
        "relative_population": 0.20180860503347234
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.42,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]