[
  {
    "molid": "mol7759",
    "smiles": "Cc1ccc2cccnc2c1S",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc2cccnc2c1S",
        "std_free_energy": -6.373376369476318,
        "relative_population": 0.824330906932726
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc2ccc[nH+]c2c1[S-]",
        "std_free_energy": -4.827406406402588,
        "relative_population": 0.175669093067274
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc2ccc[nH+]c2c1S",
        "std_free_energy": 3.4580297470092773,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccc2cccnc2c1[S-]",
        "std_free_energy": -1.4348560571670532,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.27,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.27000045776367,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]