[
  {
    "molid": "mol16452",
    "smiles": "Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC(=O)O)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC(=O)O)n1",
        "std_free_energy": -4.29548454284668,
        "relative_population": 0.5716830021066526
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(CC(=O)[O-])n1",
        "std_free_energy": -3.212488889694214,
        "relative_population": 0.19356028077055157
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cc(COc2cc(C)[nH+]n2CC(=O)[O-])n(-c2ccccc2)n1",
        "std_free_energy": -3.405449628829956,
        "relative_population": 0.23475671712279594
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(COc2cc(C)[nH+]n2CC(=O)O)n(-c2ccccc2)n1",
        "std_free_energy": 3.9994022846221924,
        "relative_population": 0.465957393307199
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(OCc2cc(C)[nH+]n2-c2ccccc2)n(CC(=O)O)n1",
        "std_free_energy": 3.8630316257476807,
        "relative_population": 0.5340368575186771
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc(OCc2cc(C)nn2-c2ccccc2)n(CC(=O)[O-])n1",
        "std_free_energy": -10.716381072998047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]