[
  {
    "molid": "mol4437",
    "smiles": "Sc1ccc2ncccc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[S-]c1ccc2[nH+]cccc2c1",
        "std_free_energy": -3.3685319423675537,
        "relative_population": 0.1930265419393716
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Sc1ccc2ncccc2c1",
        "std_free_energy": -4.798995018005371,
        "relative_population": 0.8069734580606285
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1ccc2[nH+]cccc2c1",
        "std_free_energy": 1.8396623134613037,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1ccc2ncccc2c1",
        "std_free_energy": -4.486706256866455,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.95000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.91000008583069,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]