[
  {
    "molid": "mol6640",
    "smiles": "CSC(=O)c1[nH]cnc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSC(=O)c1[nH]cnc1N",
        "std_free_energy": -6.3952436447143555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSC(=O)c1[nH]cnc1[NH3+]",
        "std_free_energy": 2.1938774585723877,
        "relative_population": 0.2404588880750085
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSC(=O)c1[nH]c[nH+]c1N",
        "std_free_energy": 1.0437121391296387,
        "relative_population": 0.7595411119249915
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CSC(=O)c1[n-]cnc1N",
        "std_free_energy": 2.4474358558654785,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]