[
  {
    "molid": "mol14596",
    "smiles": "NCC[n+]1ccc2c([N+](=O)[O-])cccc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCC[n+]1ccc2c([N+](=O)[O-])cccc2c1",
        "std_free_energy": -4.015172004699707,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CC[n+]1ccc2c([N+](=O)[O-])cccc2c1",
        "std_free_energy": -4.204273223876953,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.65,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.6500001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.65000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]