[
  {
    "molid": "mol21094",
    "smiles": "CCc1nc2c(-c3ccc(Cl)cc3Cl)ccnc2n1C(CC)C1CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc2c(-c3ccc(Cl)cc3Cl)ccnc2n1[C@@H](CC)C1CC1",
        "std_free_energy": -6.346086502075195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1[nH+]c2c(-c3ccc(Cl)cc3Cl)ccnc2n1[C@@H](CC)C1CC1",
        "std_free_energy": -1.1341094970703125,
        "relative_population": 0.5291188101569322
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1nc2c(-c3ccc(Cl)cc3Cl)cc[nH+]c2n1[C@@H](CC)C1CC1",
        "std_free_energy": -1.0175023078918457,
        "relative_population": 0.47088118984306776
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]