[
  {
    "molid": "mol18011",
    "smiles": "Cc1nc2c(OCc3ccccc3)cccn2c1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(OCc3ccccc3)cccn2c1N",
        "std_free_energy": -4.731484889984131,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2c(OCc3ccccc3)cccn2c1[NH3+]",
        "std_free_energy": -5.256887912750244,
        "relative_population": 0.2581262368362936
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2c(OCc3ccccc3)cccn2c1N",
        "std_free_energy": -6.312618255615234,
        "relative_population": 0.7418737631637065
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.81,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]