[
  {
    "molid": "mol7757",
    "smiles": "Cc1ccnc2c(S)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccnc2c(S)cccc12",
        "std_free_energy": -5.84994649887085,
        "relative_population": 0.6725979405617473
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc[nH+]c2c([S-])cccc12",
        "std_free_energy": -5.129987716674805,
        "relative_population": 0.32740205943825273
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc[nH+]c2c(S)cccc12",
        "std_free_energy": 2.175015449523926,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccnc2c([S-])cccc12",
        "std_free_energy": -1.7907066345214844,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 9.14999961853027,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.70000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]