[
  {
    "molid": "mol8418",
    "smiles": "CN1C(=O)C2NC3OC(CO)C(O)C(O)C3N=C2NC1N",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN1C(=O)[C@H]2[NH2+][C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH+]=C2N[C@H]1N",
        "std_free_energy": 0.41896507143974304,
        "relative_population": 0.3893131336938657
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CN1C(=O)[C@H]2[NH2+][C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3N=C2N[C@H]1[NH3+]",
        "std_free_energy": -0.010258316993713379,
        "relative_population": 0.5980099419649917
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CN1C(=O)[C@H]2[NH2+][C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3[NH+]=C2N[C@H]1[NH3+]",
        "std_free_energy": 3.1345653533935547,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.2,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]