[
  {
    "molid": "mol18648",
    "smiles": "Cc1cc(COc2cc(C)nn2C2CCCC2)n(-c2ccccc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(COc2cc(C)nn2C2CCCC2)n(-c2ccccc2)n1",
        "std_free_energy": -6.45534610748291,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(COc2cc(C)[nH+]n2C2CCCC2)n(-c2ccccc2)n1",
        "std_free_energy": 0.2991994023323059,
        "relative_population": 0.5224832196129101
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(C2CCCC2)n1",
        "std_free_energy": 0.38919296860694885,
        "relative_population": 0.47751678038708983
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]