[
  {
    "molid": "mol7027",
    "smiles": "Cc1nc(N)ncc1C#N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)ncc1C#N",
        "std_free_energy": -7.979589939117432,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])ncc1C#N",
        "std_free_energy": 2.1845755577087402,
        "relative_population": 0.37836564146907403
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]cc1C#N",
        "std_free_energy": 2.6127066612243652,
        "relative_population": 0.24659071304847635
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)ncc1C#N",
        "std_free_energy": 2.193394184112549,
        "relative_population": 0.3750436454824497
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.13999998569489,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]