[
  {
    "molid": "mol31437",
    "smiles": "O=C(NO)c1cc([N+](=O)[O-])ccc1O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([N-]O)c1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": -2.488097906112671,
        "relative_population": 0.09858991397889576
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C(NO)c1cc([N+](=O)[O-])ccc1[O-]",
        "std_free_energy": -4.569504737854004,
        "relative_population": 0.7902708982152693
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C(N[O-])c1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": -2.607912302017212,
        "relative_population": 0.11113918780583495
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([N-][O-])c1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": -1.6032819747924805,
        "relative_population": 0.9981159384502196
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.8899998664856,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.89,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]