[
  {
    "molid": "mol21843",
    "smiles": "Cc1cc(C)nc(Nc2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)nc(Nc2ccccc2)n1",
        "std_free_energy": -7.753260612487793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)[nH+]c(Nc2ccccc2)n1",
        "std_free_energy": -1.3988615274429321,
        "relative_population": 0.5699567907307804
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)nc([NH2+]c2ccccc2)n1",
        "std_free_energy": -1.1171866655349731,
        "relative_population": 0.43004320926921946
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      }
    ]
  }
]