[
  {
    "molid": "mol15624",
    "smiles": "CCN1CCCC1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1[O-]",
        "std_free_energy": -7.295077800750732,
        "relative_population": 0.9958038660230227
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+]1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1O",
        "std_free_energy": -5.8536376953125,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc([N+](=O)[O-])c1[O-]",
        "std_free_energy": -1.040791630744934,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.1199999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.75,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]