[
  {
    "molid": "mol20476",
    "smiles": "Clc1ccc2c(NCc3nc(-c4ccccc4)co3)ccnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc2c(NCc3nc(-c4ccccc4)co3)ccnc2c1",
        "std_free_energy": -4.8249101638793945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc2c(NCc3[nH+]c(-c4ccccc4)co3)ccnc2c1",
        "std_free_energy": -6.025660514831543,
        "relative_population": 0.1315339369456377
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccc2c(NCc3nc(-c4ccccc4)co3)cc[nH+]c2c1",
        "std_free_energy": -7.401838302612305,
        "relative_population": 0.5208398900374018
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ccc2c([NH2+]Cc3nc(-c4ccccc4)co3)ccnc2c1",
        "std_free_energy": -6.997523307800293,
        "relative_population": 0.34762617301696047
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]