[
  {
    "molid": "mol31784",
    "smiles": "Cn1cncc1C[C@@H](NC(=O)CCN)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cn1cncc1C[C@@H](NC(=O)CC[NH3+])C(=O)[O-]",
        "std_free_energy": -11.31704330444336,
        "relative_population": 0.9501182008368879
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cn1c[nH+]cc1C[C@@H](NC(=O)CC[NH3+])C(=O)[O-]",
        "std_free_energy": -12.355822563171387,
        "relative_population": 0.9996003556900324
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cn1c[nH+]cc1C[C@@H](NC(=O)CC[NH3+])C(=O)O",
        "std_free_energy": -3.066270112991333,
        "relative_population": 0.9922683578969577
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "Cn1c[nH+]cc1C[C@@H](NC(=[OH+])CC[NH3+])C(=O)O",
        "std_free_energy": 10.748563766479492,
        "relative_population": 0.9961769623695838
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.04,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 2.64,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "OCHEM"
      }
    ]
  }
]