[
  {
    "molid": "mol5968",
    "smiles": "NC1CC(N)C(O)C(O)C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N[C@@H]1C[C@@H](N)[C@@H](O)C(O)[C@@H]1O",
        "std_free_energy": -3.447295665740967,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N[C@@H]1C[C@@H]([NH3+])[C@@H](O)C(O)[C@@H]1O",
        "std_free_energy": -8.208486557006836,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+][C@@H]1C[C@@H]([NH3+])[C@@H](O)C(O)[C@@H]1O",
        "std_free_energy": -8.784774780273438,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.95,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.14,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]