[
  {
    "molid": "mol9144",
    "smiles": "O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1[nH]cc([N+](=O)[O-])c(=O)[nH]1",
        "std_free_energy": -3.6347875595092773,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1[n-]c(=O)c([N+](=O)[O-])c[nH]1",
        "std_free_energy": -4.607038497924805,
        "relative_population": 0.23886387656453859
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1[n-]cc([N+](=O)[O-])c(=O)[nH]1",
        "std_free_energy": -5.765956878662109,
        "relative_population": 0.7611361234354614
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1[n-]cc([N+](=O)[O-])c(=O)[n-]1",
        "std_free_energy": 3.5145390033721924,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.56,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.3,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]