[
  {
    "molid": "mol14822",
    "smiles": "O=C(O)c1cc2cc(Cn3ccnc3)ccc2s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])c1cc2cc(Cn3cc[nH+]c3)ccc2s1",
        "std_free_energy": -9.990959167480469,
        "relative_population": 0.9992455705955794
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1cc2cc(Cn3cc[nH+]c3)ccc2s1",
        "std_free_energy": -1.242173433303833,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cc2cc(Cn3ccnc3)ccc2s1",
        "std_free_energy": -9.637985229492188,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.76999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]