[
  {
    "molid": "mol15385",
    "smiles": "CC/C=C/CC(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC/C=C/CC(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O",
        "std_free_energy": -1.987508773803711,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC/C=C/CC(=[OH+])N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O",
        "std_free_energy": 7.860380172729492,
        "relative_population": 0.45041210558237693
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC/C=C/CC(=O)N[C@H]1C(=[OH+])N2[C@H]1SC(C)(C)[C@H]2C(=O)O",
        "std_free_energy": 7.744952201843262,
        "relative_population": 0.5055216794860553
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]