[
  {
    "molid": "mol38422",
    "smiles": "c1ccc(CSc2cccc3cccnc23)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc(CSc2cccc3cccnc23)nc1",
        "std_free_energy": -6.105118274688721,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CSc2cccc3ccc[nH+]c23)nc1",
        "std_free_energy": -1.527770757675171,
        "relative_population": 0.3753672526829409
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "c1ccc(CSc2cccc3cccnc23)[nH+]c1",
        "std_free_energy": -2.03702974319458,
        "relative_population": 0.6246327473170591
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.82999992370606,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]