[
  {
    "molid": "mol16655",
    "smiles": "COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1[O-]",
        "std_free_energy": -3.106022357940674,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1O",
        "std_free_energy": -3.9099059104919434,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]