[
  {
    "molid": "mol7173",
    "smiles": "CSc1ncncc1Br",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CSc1ncncc1Br",
        "std_free_energy": -6.8997297286987305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CSc1nc[nH+]cc1Br",
        "std_free_energy": 5.011574745178223,
        "relative_population": 0.5188804457189251
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CSc1[nH+]cncc1Br",
        "std_free_energy": 5.087132453918457,
        "relative_population": 0.481119554281075
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]