[
  {
    "molid": "mol13343",
    "smiles": "N#CCC[n+]1ccc(C(N)=O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CC[CH-][n+]1ccc(C(N)=O)cc1",
        "std_free_energy": 9.227499961853027,
        "relative_population": 0.583226538302382
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "N#CCC[n+]1ccc(C([NH-])=O)cc1",
        "std_free_energy": 9.563532829284668,
        "relative_population": 0.416773461697618
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#CCC[n+]1ccc(C(N)=O)cc1",
        "std_free_energy": -7.142932891845703,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 13.3000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]