[
  {
    "molid": "mol16699",
    "smiles": "COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)[C@H]3c3ccc4c(c3)OCO4)nc2)cc1OC",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4O)[C@H]3c3ccc4c(c3)OCO4)nc2)cc1OC",
        "std_free_energy": -7.4740166664123535,
        "relative_population": 0.9992959242404968
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1ccc(-c2cnc(N3Cc4c(nc5ccccc5c4[O-])[C@H]3c3ccc4c(c3)OCO4)nc2)cc1OC",
        "std_free_energy": 1.7760534286499023,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]