[
  {
    "molid": "mol13896",
    "smiles": "CC(=O)c1cccc(NC(N)=S)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1cccc(NC(N)=S)c1",
        "std_free_energy": -7.354425430297852,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)c1cccc([N-]C(N)=S)c1",
        "std_free_energy": 6.214684009552002,
        "relative_population": 0.44814480999827905
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(=O)c1cccc(NC([NH-])=S)c1",
        "std_free_energy": 6.006616592407227,
        "relative_population": 0.5517989913933913
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 12.1000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]