[
  {
    "molid": "mol5499",
    "smiles": "Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]",
        "std_free_energy": -7.496016025543213,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1O",
        "std_free_energy": 2.86723256111145,
        "relative_population": 0.9964068173279185
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]