[
  {
    "molid": "mol20565",
    "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCSC(N)=N1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCSC(N)=N1",
        "std_free_energy": -4.681364059448242,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(Cl)c[nH+]3)ccc2F)CCSC(N)=N1",
        "std_free_energy": -6.019776821136475,
        "relative_population": 0.11227427863026525
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCSC(N)=[NH+]1",
        "std_free_energy": -8.087494850158691,
        "relative_population": 0.8877257213697348
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]