[
  {
    "molid": "mol14453",
    "smiles": "CCN(CC)Cc1cc([N+](=O)[O-])ccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[NH+](CC)Cc1cc([N+](=O)[O-])ccc1[O-]",
        "std_free_energy": -7.8599042892456055,
        "relative_population": 0.9968873686468385
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1cc([N+](=O)[O-])ccc1O",
        "std_free_energy": -6.002939224243164,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)Cc1cc([N+](=O)[O-])ccc1[O-]",
        "std_free_energy": 2.5886213779449463,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.99,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]