[
  {
    "molid": "mol14978",
    "smiles": "CCCCNc1ccnc2cccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNc1ccnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -5.00620174407959,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -5.9261956214904785,
        "relative_population": 0.34138112653950214
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.583341121673584,
        "relative_population": 0.6586188734604979
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.18,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.1799998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.17999982833862,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]