[
  {
    "molid": "mol5402",
    "smiles": "NC(=O)[C@@H](N)Cc1c[nH]cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC(=O)[C@@H](N)Cc1c[nH]cn1",
        "std_free_energy": -5.271231174468994,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=O)[C@@H](N)Cc1c[nH]c[nH+]1",
        "std_free_energy": -7.095469951629639,
        "relative_population": 0.3565239960787803
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1",
        "std_free_energy": -7.685953140258789,
        "relative_population": 0.6434760039212197
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=O)[C@@H]([NH3+])Cc1c[nH]c[nH+]1",
        "std_free_energy": -6.309622287750244,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.78,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]