[
  {
    "molid": "mol18440",
    "smiles": "Cc1cnc(N2CCc3ccccc3C2)cc1NCCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cnc(N2CCc3ccccc3C2)cc1NCCO",
        "std_free_energy": -3.628756046295166,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cnc(N2CCc3ccccc3C2)cc1[NH2+]CCO",
        "std_free_energy": -8.015817642211914,
        "relative_population": 0.2000131982787341
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cnc([NH+]2CCc3ccccc3C2)cc1NCCO",
        "std_free_energy": -8.219887733459473,
        "relative_population": 0.24529300800650952
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1c[nH+]c(N2CCc3ccccc3C2)cc1NCCO",
        "std_free_energy": -9.035850524902344,
        "relative_population": 0.5546937937147564
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]