[
  {
    "molid": "mol33028",
    "smiles": "O=C(O)CCCCCCCCCCNCCSSCCNCCCCCCCCCCC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])CCCCCCCCCC[NH2+]CCSSCC[NH2+]CCCCCCCCCCC(=O)[O-]",
        "std_free_energy": -11.276077270507812,
        "relative_population": 0.9382922684741758
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C([O-])CCCCCCCCCC[NH2+]CCSSCC[NH2+]CCCCCCCCCCC(=O)O",
        "std_free_energy": -7.889293193817139,
        "relative_population": 0.9941550870537678
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CCCCCCCCCCNCCSSCC[NH2+]CCCCCCCCCCC(=O)[O-]",
        "std_free_energy": -9.525124549865723,
        "relative_population": 0.9918525378753038
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]