[
  {
    "molid": "mol7028",
    "smiles": "Cc1ncc(C#N)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc(C#N)c(N)n1",
        "std_free_energy": -7.261440753936768,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)c(C#N)c[nH+]1",
        "std_free_energy": 1.2318062782287598,
        "relative_population": 0.36689371872916
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncc(C#N)c([NH3+])n1",
        "std_free_energy": 1.2694613933563232,
        "relative_population": 0.3533351698958431
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncc(C#N)c(N)[nH+]1",
        "std_free_energy": 1.5029066801071167,
        "relative_population": 0.2797711113749968
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.50999999046326,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]