[
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    "molid": "mol16822",
    "smiles": "Cc1cc2c(-c3ccccn3)c[nH]c2c(C(=O)Nc2ccn(C)n2)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc2c(-c3cccc[nH+]3)c[nH]c2c(C(=O)Nc2ccn(C)n2)n1",
        "std_free_energy": -2.933992862701416,
        "relative_population": 0.5388911207555747
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc2c(-c3ccccn3)c[nH]c2c(C(=O)Nc2ccn(C)n2)[nH+]1",
        "std_free_energy": -2.4201486110687256,
        "relative_population": 0.3223601170508762
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc2c(-c3ccccn3)c[nH]c2c(C(=O)Nc2ccn(C)[nH+]2)n1",
        "std_free_energy": -1.5771441459655762,
        "relative_population": 0.13874876219354906
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc2c(-c3cccc[nH+]3)c[nH]c2c(C(=O)Nc2ccn(C)n2)[nH+]1",
        "std_free_energy": 7.235122203826904,
        "relative_population": 0.3754126474529239
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc2c(-c3cccc[nH+]3)c[nH]c2c(C(=O)Nc2ccn(C)[nH+]2)n1",
        "std_free_energy": 8.000772476196289,
        "relative_population": 0.1745786823646553
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cc2c(-c3ccccn3)c[nH]c2c(C(=O)Nc2ccn(C)[nH+]2)[nH+]1",
        "std_free_energy": 7.0538811683654785,
        "relative_population": 0.45000867018242086
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]