[
  {
    "molid": "mol5312",
    "smiles": "O=S(=O)(O)CCNc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)([O-])CC[NH2+]c1ccccc1",
        "std_free_energy": -3.651167392730713,
        "relative_population": 0.7099614679284351
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(O)CCNc1ccccc1",
        "std_free_energy": -2.7559704780578613,
        "relative_population": 0.29003853207156494
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])CCNc1ccccc1",
        "std_free_energy": -10.518330574035645,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.79999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.80999994277954,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]