[
  {
    "molid": "mol20477",
    "smiles": "Clc1ccc2c(NCc3nc(-c4ccccc4)cs3)ccnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1ccc2c(NCc3nc(-c4ccccc4)cs3)ccnc2c1",
        "std_free_energy": -4.683863162994385,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1ccc2c(NCc3nc(-c4ccccc4)cs3)cc[nH+]c2c1",
        "std_free_energy": -7.2069478034973145,
        "relative_population": 0.4973041406551305
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1ccc2c(NCc3[nH+]c(-c4ccccc4)cs3)ccnc2c1",
        "std_free_energy": -5.908802032470703,
        "relative_population": 0.13578272812704847
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Clc1ccc2c([NH2+]Cc3nc(-c4ccccc4)cs3)ccnc2c1",
        "std_free_energy": -6.902871131896973,
        "relative_population": 0.36691313121782104
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]