[
  {
    "molid": "mol28211",
    "smiles": "O[C@H](CS)[C@@H](O)CS",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O[C@H](CS)[C@@H](O)C[S-]",
        "std_free_energy": -1.460620641708374,
        "relative_population": 0.9995508229803218
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O[C@H](C[S-])[C@@H](O)C[S-]",
        "std_free_energy": 8.227800369262695,
        "relative_population": 0.3986960907644066
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[O-][C@H](C[S-])[C@@H](O)CS",
        "std_free_energy": 8.955890655517578,
        "relative_population": 0.19250250432606533
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[O-][C@H](CS)[C@@H](O)C[S-]",
        "std_free_energy": 8.443991661071777,
        "relative_population": 0.3211820696718719
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "[O-][C@H](CS)[C@@H]([O-])CS",
        "std_free_energy": 9.742998123168945,
        "relative_population": 0.08761933523765597
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.37,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 10.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]