[
  {
    "molid": "mol7074",
    "smiles": "Cn1c(N)nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cn1c(N)nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O",
        "std_free_energy": -7.275755405426025,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c([NH3+])nc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O",
        "std_free_energy": 9.227839469909668,
        "relative_population": 0.2397305135599465
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(N)nc([NH2+][C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O",
        "std_free_energy": 9.015061378479004,
        "relative_population": 0.2965730385124693
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c(N)[nH+]c(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O",
        "std_free_energy": 8.568124771118164,
        "relative_population": 0.46369644792758413
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -1.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]