[
  {
    "molid": "mol31968",
    "smiles": "Nc1ccccc1CCOCCS(=O)(=O)CCCNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "Nc1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -5.397546291351318,
        "relative_population": 0.7744032274570127
      },
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "Nc1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -3.998159885406494,
        "relative_population": 0.19108269600005492
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -6.597968101501465,
        "relative_population": 0.9663032182366283
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]