[
  {
    "molid": "mol4435",
    "smiles": "Sc1ccnc2ccccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[S-]c1cc[nH+]c2ccccc12",
        "std_free_energy": -6.321191787719727,
        "relative_population": 0.36832326219836686
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Sc1ccnc2ccccc12",
        "std_free_energy": -6.8606085777282715,
        "relative_population": 0.6316767378016331
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1cc[nH+]c2ccccc12",
        "std_free_energy": 5.344606399536133,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1ccnc2ccccc12",
        "std_free_energy": -1.8712425231933594,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.87,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.83,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.8299999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.86999988555908,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 0.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 0.76999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 0.769999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]