[
  {
    "molid": "mol34877",
    "smiles": "COc1nc(N)cc(N)c1C#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1nc(N)cc(N)c1C#N",
        "std_free_energy": -7.127699375152588,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1[nH+]c(N)cc(N)c1C#N",
        "std_free_energy": -1.6747297048568726,
        "relative_population": 0.3307034393586952
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1nc([NH3+])cc(N)c1C#N",
        "std_free_energy": -1.6176786422729492,
        "relative_population": 0.31236455698869464
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1nc(N)cc([NH3+])c1C#N",
        "std_free_energy": -1.6618435382843018,
        "relative_population": 0.3264692793895128
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.00999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]