[
  {
    "molid": "mol16112",
    "smiles": "Cc1nc2ccncc2n2c(-c3ccccc3Cl)nnc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc2ccncc2n2c(-c3ccccc3Cl)n[nH+]c12",
        "std_free_energy": 1.2690887451171875,
        "relative_population": 0.13096299626759147
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c2ccncc2n2c(-c3ccccc3Cl)nnc12",
        "std_free_energy": 0.28261709213256836,
        "relative_population": 0.3512107480372878
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nc2cc[nH+]cc2n2c(-c3ccccc3Cl)nnc12",
        "std_free_energy": 0.3055778741836548,
        "relative_population": 0.34323854880270743
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc2ccncc2n2c(-c3ccccc3Cl)[nH+]nc12",
        "std_free_energy": 0.9815763235092163,
        "relative_population": 0.17458770689241337
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Cc1nc2ccncc2n2c(-c3ccccc3Cl)[nH+][nH+]c12",
        "std_free_energy": 12.789581298828125,
        "relative_population": 0.9177544130493307
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]