[
  {
    "molid": "mol16397",
    "smiles": "CC1=NN(c2ccc(OCc3no[n+]([O-])c3C(N)=O)cc2)C(=O)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC1=NN(c2ccc(OCc3no[n+]([O-])c3C(N)=O)cc2)C(=O)C1",
        "std_free_energy": -5.691604137420654,
        "relative_population": 1.0
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CC1=NN(c2ccc(O[CH-]c3no[n+]([O-])c3C(N)=O)cc2)C(=O)C1",
        "std_free_energy": -3.583620071411133,
        "relative_population": 0.8209355360895638
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "Cc1[cH-]c(=O)n(-c2ccc(OCc3no[n+]([O-])c3C(N)=O)cc2)n1",
        "std_free_energy": -1.9420816898345947,
        "relative_population": 0.15900031860492855
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]