[
  {
    "molid": "mol5519",
    "smiles": "CNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1",
        "std_free_energy": -7.318210124969482,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH+]1",
        "std_free_energy": -0.2695493698120117,
        "relative_population": 0.6150074510496906
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1",
        "std_free_energy": 0.1988610327243805,
        "relative_population": 0.3849925489503094
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.97,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]