[
  {
    "molid": "mol9084",
    "smiles": "CC(S)CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]([S-])C[NH3+]",
        "std_free_energy": -4.28038215637207,
        "relative_population": 0.7398356953081535
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](S)CN",
        "std_free_energy": -3.235267400741577,
        "relative_population": 0.2601643046918464
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H](S)C[NH3+]",
        "std_free_energy": -8.91821575164795,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H]([S-])CN",
        "std_free_energy": 5.397097110748291,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]