[
  {
    "molid": "mol31209",
    "smiles": "COC(=O)/C=C(\\O)c1ccc[n+](C)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC(=O)/C=C(\\[O-])c1ccc[n+](C)c1",
        "std_free_energy": -4.01823616027832,
        "relative_population": 0.998858769499955
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC(=O)/C=C(\\O)c1ccc[n+](C)c1",
        "std_free_energy": -4.081812381744385,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.73000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]