[
  {
    "molid": "mol589",
    "smiles": "CC1=NN(C(=O)CCS)[C@H](C(=O)O)S1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC1=NN(C(=O)CCS)[C@H](C(=O)O)S1",
        "std_free_energy": -2.4656355381011963,
        "relative_population": 0.9835416784483396
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC1=NN(C(=O)CCS)[C@H](C(=O)[O-])S1",
        "std_free_energy": -11.132242202758789,
        "relative_population": 0.9999550136116725
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]