[
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    "molid": "mol36305",
    "smiles": "O=C(O)C[C@H](NCCN[C@@H](Cc1c[nH]cn1)C(=O)O)C(=O)O",
    "microspecies": [
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=C([O-])C[C@H](NCCN[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -6.209920406341553,
        "relative_population": 0.999999955180597
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])C[C@H](NCC[NH2+][C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -13.601788520812988,
        "relative_population": 0.5064788259484194
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "O=C([O-])C[C@H]([NH2+]CCN[C@@H](Cc1c[nH]cn1)C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -13.439310073852539,
        "relative_population": 0.4305244304247061
      },
      {
        "id": "-2_8",
        "charge": -2,
        "smiles": "O=C([O-])C[C@H](NCCN[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-])C(=O)[O-]",
        "std_free_energy": -11.482405662536621,
        "relative_population": 0.06083100805653672
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.96000003814697,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]