[
  {
    "molid": "mol16453",
    "smiles": "Cc1cc(OCc2cc(C)nn2-c2ccccc2)[nH]n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(OCc2cc(C)nn2-c2ccccc2)[nH]n1",
        "std_free_energy": -6.9466142654418945,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)[nH]n1",
        "std_free_energy": 1.2040246725082397,
        "relative_population": 0.5456828836410534
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(COc2cc(C)[nH+][nH]2)n(-c2ccccc2)n1",
        "std_free_energy": 1.3872672319412231,
        "relative_population": 0.45431711635894667
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(OCc2cc(C)nn2-c2ccccc2)[n-]n1",
        "std_free_energy": 4.499056816101074,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]