[
  {
    "molid": "mol37649",
    "smiles": "C[C@@H](N[C@@H](CCCNC(=N)N)C(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)[O-])C(=O)O",
        "std_free_energy": -8.935871124267578,
        "relative_population": 0.5604480995573935
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)[O-]",
        "std_free_energy": -8.68553352355957,
        "relative_population": 0.43633008859135214
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "C[C@@H]([NH2+][C@@H](CCCNC(N)=[NH2+])C(=O)O)C(=O)O",
        "std_free_energy": -2.0499930381774902,
        "relative_population": 0.9919244536661588
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.36000001430511,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 2.40000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]