[
  {
    "molid": "mol32067",
    "smiles": "N#C/N=C/Nc1ccc(-c2c[nH]cn2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N#C/[NH+]=C/Nc1ccc(-c2c[nH]cn2)cc1",
        "std_free_energy": -1.086438536643982,
        "relative_population": 0.06885574944872128
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N#C/N=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1",
        "std_free_energy": -3.6810035705566406,
        "relative_population": 0.9220309234071454
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH+]#C/[NH+]=C/Nc1ccc(-c2c[nH]cn2)cc1",
        "std_free_energy": 8.549022674560547,
        "relative_population": 0.5390107832327068
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "N#C/[NH+]=C/Nc1ccc(-c2c[nH]c[nH+]2)cc1",
        "std_free_energy": 8.70960807800293,
        "relative_population": 0.4590458854038184
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]