[
  {
    "molid": "mol31960",
    "smiles": "CC(C)(CNCCc1ccc(O)c2nc(O)sc12)CSCCOCCc1ccccc1N",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "CC(C)(C[NH2+]CCc1ccc(O)c2nc([O-])sc12)CSCCOCCc1ccccc1N",
        "std_free_energy": -5.713738918304443,
        "relative_population": 0.7523456597112005
      },
      {
        "id": "0_7",
        "charge": 0,
        "smiles": "CC(C)(C[NH2+]CCc1ccc([O-])c2nc(O)sc12)CSCCOCCc1ccccc1N",
        "std_free_energy": -4.491120338439941,
        "relative_population": 0.22153426933485612
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)(CNCCc1ccc(O)c2nc(O)sc12)CSCCOCCc1ccccc1[NH3+]",
        "std_free_energy": -3.575686454772949,
        "relative_population": 0.054068286697513394
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC(C)(C[NH2+]CCc1ccc(O)c2nc(O)sc12)CSCCOCCc1ccccc1N",
        "std_free_energy": -6.386751651763916,
        "relative_population": 0.8990269512218476
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]