[
  {
    "molid": "mol7073",
    "smiles": "Cn1c(N)nc(NC2(O)O[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@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O",
        "std_free_energy": -6.562783241271973,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cn1c(N)[nH+]c(N[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O",
        "std_free_energy": 8.891637802124023,
        "relative_population": 0.6779305619705839
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cn1c(N)nc([NH2+][C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O",
        "std_free_energy": 10.196091651916504,
        "relative_population": 0.1839365786477378
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cn1c([NH3+])nc(N[C@@]2(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1=O",
        "std_free_energy": 10.482466697692871,
        "relative_population": 0.13813285938167835
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -0.89,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]