[
  {
    "molid": "mol20623",
    "smiles": "Cc1cccc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cccc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)n1",
        "std_free_energy": -5.63360595703125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2ccc[nH+]c2)CO3)n1",
        "std_free_energy": -3.466273546218872,
        "relative_population": 0.529301409501361
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cccc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)[nH+]1",
        "std_free_energy": -3.348933458328247,
        "relative_population": 0.47069859049863905
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]