[
  {
    "molid": "mol28212",
    "smiles": "O[C@H](CS)[C@H](O)CS",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O[C@H](CS)[C@H](O)CS",
        "std_free_energy": -7.03566312789917,
        "relative_population": 0.9999825208324937
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O[C@H](C[S-])[C@H](O)CS",
        "std_free_energy": -1.426458716392517,
        "relative_population": 0.9995407149904589
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-][C@H](CS)[C@H]([O-])CS",
        "std_free_energy": 9.518617630004883,
        "relative_population": 0.11795750643880322
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "[O-][C@H](CS)[C@H](O)C[S-]",
        "std_free_energy": 8.534683227539062,
        "relative_population": 0.3155316036932312
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "[O-][C@H](C[S-])[C@H](O)CS",
        "std_free_energy": 8.751425743103027,
        "relative_population": 0.2540462486099144
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O[C@H](C[S-])[C@H](O)C[S-]",
        "std_free_energy": 8.544450759887695,
        "relative_population": 0.3124646412580512
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.19999980926514,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.1000003814697,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]