[
  {
    "molid": "mol32496",
    "smiles": "CCC=CCc1nccn1C(C(=O)O)C(C)(C)S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC=CCc1[nH+]ccn1[C@@H](C(=O)[O-])C(C)(C)S",
        "std_free_energy": -10.815629005432129,
        "relative_population": 0.9997862315013949
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC=CCc1[nH+]ccn1[C@@H](C(=O)O)C(C)(C)S",
        "std_free_energy": 0.02014501392841339,
        "relative_population": 0.8627859950233666
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC=CCc1nccn1[C@@H](C(O)=[OH+])C(C)(C)S",
        "std_free_energy": 1.8587700128555298,
        "relative_population": 0.13721399074432478
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCC=CCc1nccn1[C@@H](C(=O)[O-])C(C)(C)S",
        "std_free_energy": -9.03571891784668,
        "relative_population": 0.9779783419424991
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1999998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]