[
  {
    "molid": "mol9254",
    "smiles": "CC(C)(S)CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(S)CN",
        "std_free_energy": -3.243746042251587,
        "relative_population": 0.39524832102817375
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)([S-])C[NH3+]",
        "std_free_energy": -3.6690497398376465,
        "relative_population": 0.6047516789718262
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(S)C[NH3+]",
        "std_free_energy": -8.962544441223145,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)([S-])CN",
        "std_free_energy": 5.806604385375977,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.48,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.4799995,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.47999954223633,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]