[
  {
    "molid": "mol7775",
    "smiles": "Sc1cccc2c1NCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Sc1cccc2c1NCCC2",
        "std_free_energy": -5.711272716522217,
        "relative_population": 0.9702555842588219
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Sc1cccc2c1[NH2+]CCC2",
        "std_free_energy": 2.585623025894165,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[S-]c1cccc2c1NCCC2",
        "std_free_energy": -2.2229275703430176,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.38,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]