[
  {
    "molid": "mol19021",
    "smiles": "Cc1[nH]c2c(NCc3ccccc3)nccc2c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1[nH]c2c(NCc3ccccc3)nccc2c1C",
        "std_free_energy": -5.22462797164917,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH]c2c(NCc3ccccc3)[nH+]ccc2c1C",
        "std_free_energy": -6.987705707550049,
        "relative_population": 0.4158087450226751
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH]c2c([NH2+]Cc3ccccc3)nccc2c1C",
        "std_free_energy": -7.327708721160889,
        "relative_population": 0.5841912549773249
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]