[
  {
    "molid": "mol18646",
    "smiles": "Cc1cc(COc2cc(C)nn2-c2ccccc2)n(Cc2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(COc2cc(C)nn2-c2ccccc2)n(Cc2ccccc2)n1",
        "std_free_energy": -7.295318603515625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(COc2cc(C)[nH+]n2-c2ccccc2)n(Cc2ccccc2)n1",
        "std_free_energy": 1.4969494342803955,
        "relative_population": 0.38197294436473556
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(OCc2cc(C)[nH+]n2Cc2ccccc2)n(-c2ccccc2)n1",
        "std_free_energy": 1.015766978263855,
        "relative_population": 0.6180270556352644
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]