[
  {
    "molid": "mol8523",
    "smiles": "COC(=O)C(N)CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@@H](N)CN",
        "std_free_energy": -3.5736048221588135,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)[C@@H](N)C[NH3+]",
        "std_free_energy": -7.9142231941223145,
        "relative_population": 0.8713238521505584
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC(=O)[C@@H]([NH3+])CN",
        "std_free_energy": -6.0015082359313965,
        "relative_population": 0.12867614784944154
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COC(=O)[C@@H]([NH3+])C[NH3+]",
        "std_free_energy": -4.874192237854004,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.86,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]