[
  {
    "molid": "mol14821",
    "smiles": "O=C(O)c1ccc2sc(Cn3ccnc3)cc2c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])c1ccc2sc(Cn3cc[nH+]c3)cc2c1",
        "std_free_energy": -7.890129566192627,
        "relative_population": 0.9867827922109758
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1ccc2sc(Cn3cc[nH+]c3)cc2c1",
        "std_free_energy": -1.836981177330017,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1ccc2sc(Cn3ccnc3)cc2c1",
        "std_free_energy": -8.436464309692383,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.34,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.3400002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.34000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.9000001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]