[
  {
    "molid": "mol18649",
    "smiles": "Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CCN)n1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC[NH3+])n1",
        "std_free_energy": -8.37474536895752,
        "relative_population": 0.9631863513839979
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(COc2cc(C)[nH+]n2CC[NH3+])n(-c2ccccc2)n1",
        "std_free_energy": 2.952301502227783,
        "relative_population": 0.447794481188394
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(CC[NH3+])n1",
        "std_free_energy": 2.79093861579895,
        "relative_population": 0.5262083654012607
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]