[
  {
    "molid": "mol5520",
    "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N",
        "std_free_energy": -7.211958885192871,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1[NH3+]",
        "std_free_energy": 0.15627318620681763,
        "relative_population": 0.3579520499782752
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH+]c1N",
        "std_free_energy": -0.42799076437950134,
        "relative_population": 0.6420479500217249
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.33,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]