[
  {
    "molid": "mol7079",
    "smiles": "CNc1nc(N)nc(O)c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CNc1nc(N)nc(O)c1[N+](=O)[O-]",
        "std_free_energy": -6.87693452835083,
        "relative_population": 0.99998939764683
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNc1nc(N)[nH+]c(O)c1[N+](=O)[O-]",
        "std_free_energy": 8.535486221313477,
        "relative_population": 0.42154744563565255
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CNc1[nH+]c(N)nc(O)c1[N+](=O)[O-]",
        "std_free_energy": 9.435956001281738,
        "relative_population": 0.17130790560793946
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CNc1nc([NH3+])nc(O)c1[N+](=O)[O-]",
        "std_free_energy": 9.118597984313965,
        "relative_population": 0.23529041787530802
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "C[NH2+]c1nc(N)nc(O)c1[N+](=O)[O-]",
        "std_free_energy": 9.654472351074219,
        "relative_population": 0.13768193486212416
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CNc1nc(N)nc([O-])c1[N+](=O)[O-]",
        "std_free_energy": -4.623771667480469,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -0.37,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]