[
  {
    "molid": "mol13901",
    "smiles": "CC(C)(C(=O)O)c1c[nH]c(CO)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C(=O)[O-])c1c[nH]c(CO)[nH+]1",
        "std_free_energy": -10.358616828918457,
        "relative_population": 0.9967847736575592
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C(=O)[O-])c1c[nH]c(CO)n1",
        "std_free_energy": -8.222967147827148,
        "relative_population": 0.9999996259381622
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.38,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.3800001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.38000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]