[
  {
    "molid": "mol19235",
    "smiles": "O=C(O)CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCCC1CCNCC1)C1CCCC1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])C[NH2+][C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCCC1CCNCC1)C1CCCC1",
        "std_free_energy": -8.407456398010254,
        "relative_population": 0.05701849281101685
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C([O-])CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCCC1CC[NH2+]CC1)C1CCCC1",
        "std_free_energy": -11.210419654846191,
        "relative_population": 0.9404315891945708
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCCC1CCNCC1)C1CCCC1",
        "std_free_energy": -2.9368128776550293,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]