[
  {
    "molid": "mol13344",
    "smiles": "N#CCC[n+]1cccc(C(N)=O)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CCC[n+]1cccc(C([NH-])=O)c1",
        "std_free_energy": 9.196380615234375,
        "relative_population": 0.41918698334342824
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N#CC[CH-][n+]1cccc(C(N)=O)c1",
        "std_free_energy": 8.870268821716309,
        "relative_population": 0.5808130166565717
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#CCC[n+]1cccc(C(N)=O)c1",
        "std_free_energy": -7.347212791442871,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 13.1599998474121,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]