[
  {
    "molid": "mol9083",
    "smiles": "CC(N)CS",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@H]([NH3+])C[S-]",
        "std_free_energy": -4.205719947814941,
        "relative_population": 0.6536193059656656
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "C[C@@H](N)CS",
        "std_free_energy": -3.5707333087921143,
        "relative_population": 0.3463806940343343
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@H]([NH3+])CS",
        "std_free_energy": -8.61844253540039,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@H](N)C[S-]",
        "std_free_energy": 5.183763027191162,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.81,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]