[
  {
    "molid": "mol5313",
    "smiles": "O=S(=O)(O)CCCNc1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)([O-])CCC[NH2+]c1ccccc1",
        "std_free_energy": -3.648264169692993,
        "relative_population": 0.8098532419663129
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)(O)CCCNc1ccccc1",
        "std_free_energy": -2.199207305908203,
        "relative_population": 0.19014675803368708
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])CCCNc1ccccc1",
        "std_free_energy": -9.911545753479004,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]