[
  {
    "molid": "mol31962",
    "smiles": "CC(C)(CCCCOCCc1ccc(N)cc1)CNCCc1ccc(O)c2nc(O)sc12",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)(CCCCOCCc1ccc(N)cc1)C[NH2+]CCc1ccc([O-])c2nc(O)sc12",
        "std_free_energy": -4.748169422149658,
        "relative_population": 0.2403486504624202
      },
      {
        "id": "0_6",
        "charge": 0,
        "smiles": "CC(C)(CCCCOCCc1ccc(N)cc1)C[NH2+]CCc1ccc(O)c2nc([O-])sc12",
        "std_free_energy": -5.877979278564453,
        "relative_population": 0.7438954017130278
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC(C)(CCCCOCCc1ccc(N)cc1)C[NH2+]CCc1ccc(O)c2nc(O)sc12",
        "std_free_energy": -7.3555474281311035,
        "relative_population": 0.9398597110958058
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]