[
  {
    "molid": "mol16197",
    "smiles": "CC1=C(C(=O)O)N[C@@H](C2NC(=O)C(c3ccccc3)N=C2S)SC1",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC1=C(C(=O)[O-])N[C@@H]([C@@H]2NC(=O)[C@H](c3ccccc3)N=C2S)SC1",
        "std_free_energy": -9.88510513305664,
        "relative_population": 0.9942878049529097
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC1=C(C(=O)[O-])N[C@@H]([C@@H]2NC(=O)[C@H](c3ccccc3)N=C2[S-])SC1",
        "std_free_energy": -3.5869226455688477,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]