[
  {
    "molid": "mol9468",
    "smiles": "CCC(C)(S)CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@](C)(S)CN",
        "std_free_energy": -3.023240566253662,
        "relative_population": 0.2822288861348797
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@@](C)([S-])C[NH3+]",
        "std_free_energy": -3.9566729068756104,
        "relative_population": 0.7177711138651204
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@](C)(S)C[NH3+]",
        "std_free_energy": -8.759387969970703,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@@](C)([S-])CN",
        "std_free_energy": 5.943209648132324,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]