[
  {
    "molid": "mol16454",
    "smiles": "Cc1cc(O)n(Cc2cc(C)nn2-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(O)n(Cc2cc(C)nn2-c2ccccc2)n1",
        "std_free_energy": -7.316678047180176,
        "relative_population": 0.9999993485874207
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(Cn2[nH+]c(C)cc2O)n(-c2ccccc2)n1",
        "std_free_energy": 1.6627525091171265,
        "relative_population": 0.3724899362161817
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(O)n(Cc2cc(C)[nH+]n2-c2ccccc2)n1",
        "std_free_energy": 1.1412055492401123,
        "relative_population": 0.6275083517394797
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc([O-])n(Cc2cc(C)nn2-c2ccccc2)n1",
        "std_free_energy": 2.7735531330108643,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]