[
  {
    "molid": "mol18969",
    "smiles": "Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2",
        "std_free_energy": -2.605808734893799,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1Nc1ncnc3cc(OCCC[NH+]4CCCC4)cc(OC4CCOCC4)c13)OCO2",
        "std_free_energy": -8.607733726501465,
        "relative_population": 0.8499900174472041
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ccc2c(c1[NH2+]c1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2",
        "std_free_energy": -5.940513610839844,
        "relative_population": 0.059027562130315375
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]