[
  {
    "molid": "mol18438",
    "smiles": "CCc1ccc2c(C)nc(NC3=NC(C)(C)C=C(C)N3)nc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1ccc2c(C)[nH+]c(NC3=NC(C)(C)C=C(C)N3)nc2c1",
        "std_free_energy": -7.689207077026367,
        "relative_population": 0.17270642189226898
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1ccc2c(C)nc(NC3=NC(C)(C)C=C(C)N3)[nH+]c2c1",
        "std_free_energy": -7.167024612426758,
        "relative_population": 0.1024536708927452
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1ccc2c(C)nc(NC3=[NH+]C(C)(C)C=C(C)N3)nc2c1",
        "std_free_energy": -9.123564720153809,
        "relative_population": 0.7248399072149859
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCc1ccc2c(C)[nH+]c(NC3=[NH+]C(C)(C)C=C(C)N3)nc2c1",
        "std_free_energy": 2.7170286178588867,
        "relative_population": 0.1652019225870205
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCc1ccc2c(C)nc(NC3=[NH+]C(C)(C)C=C(C)N3)[nH+]c2c1",
        "std_free_energy": 3.4757585525512695,
        "relative_population": 0.07735757968464715
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCc1ccc2c(C)[nH+]c(NC3=NC(C)(C)C=C(C)N3)[nH+]c2c1",
        "std_free_energy": 1.1942521333694458,
        "relative_population": 0.7574404977283324
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]