[
  {
    "molid": "mol7893",
    "smiles": "COc1ccc2cn(C)c(=N)nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2cn(C)c(=N)nc2c1",
        "std_free_energy": -1.1274657249450684,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2cn(C)c(=N)[nH+]c2c1",
        "std_free_energy": -8.21793270111084,
        "relative_population": 0.27690835700654765
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2cn(C)c(=[NH2+])nc2c1",
        "std_free_energy": -9.17778205871582,
        "relative_population": 0.7230916429934523
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]