[
  {
    "molid": "mol16242",
    "smiles": "Cc1ccc(-c2cc3c(NCP(=O)(O)O)ncnc3s2)cc1",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc(-c2cc3c([NH2+]CP(=O)([O-])[O-])ncnc3s2)cc1",
        "std_free_energy": -11.02060317993164,
        "relative_population": 0.27931132087700394
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "Cc1ccc(-c2cc3c(NCP(=O)([O-])[O-])[nH+]cnc3s2)cc1",
        "std_free_energy": -9.5488920211792,
        "relative_population": 0.06411099296992784
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Cc1ccc(-c2cc3c(NCP(=O)([O-])O)ncnc3s2)cc1",
        "std_free_energy": -11.865509986877441,
        "relative_population": 0.6501699642118266
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1ccc(-c2cc3c(NCP(=O)([O-])[O-])ncnc3s2)cc1",
        "std_free_energy": -11.142562866210938,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]