[
  {
    "molid": "mol32332",
    "smiles": "CCC=CCC(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC=CCC(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12",
        "std_free_energy": -1.9775052070617676,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCC=CCC(=[OH+])N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12",
        "std_free_energy": 7.576853275299072,
        "relative_population": 0.5189827925738689
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCC=CCC(=O)N[C@H]1C(=[OH+])N2[C@@H](C(=O)O)C(C)(C)S[C@@H]12",
        "std_free_energy": 7.663073539733887,
        "relative_population": 0.4761107347559637
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8399999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]