[
  {
    "molid": "mol7441",
    "smiles": "CCn1cccnc1=NC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1cccnc1=NC",
        "std_free_energy": -0.5402208566665649,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCn1ccc[nH+]c1=NC",
        "std_free_energy": -8.143393516540527,
        "relative_population": 0.22682761923206596
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCn1cccnc1=[NH+]C",
        "std_free_energy": -9.369705200195312,
        "relative_population": 0.773172380767934
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]