[
  {
    "molid": "mol16613",
    "smiles": "Clc1cc2nc(-c3ccncc3)[nH]c2cc1Cl",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Clc1cc2nc(-c3ccncc3)[nH]c2cc1Cl",
        "std_free_energy": -6.1299147605896,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Clc1cc2[nH]c(-c3ccncc3)[nH+]c2cc1Cl",
        "std_free_energy": -0.455078661441803,
        "relative_population": 0.2905818763140315
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Clc1cc2nc(-c3cc[nH+]cc3)[nH]c2cc1Cl",
        "std_free_energy": -1.3476383686065674,
        "relative_population": 0.7094181236859686
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Clc1cc2[nH]c(-c3cc[nH+]cc3)[nH+]c2cc1Cl",
        "std_free_energy": 8.121072769165039,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Clc1cc2nc(-c3ccncc3)[n-]c2cc1Cl",
        "std_free_energy": 1.3702423572540283,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]