[
  {
    "molid": "mol7364",
    "smiles": "CN=c1cc[nH]c(=NC)n1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN=c1cc[nH]c(=NC)n1C",
        "std_free_energy": 0.2827390432357788,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN=c1cc[nH]c(=[NH+]C)n1C",
        "std_free_energy": -9.971973419189453,
        "relative_population": 0.47011484818394167
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN=c1[nH]ccc(=[NH+]C)n1C",
        "std_free_energy": -10.091656684875488,
        "relative_population": 0.5298851518160584
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.59,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]