[
  {
    "molid": "mol20622",
    "smiles": "Cc1nc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)ccc1Br",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2ccc[nH+]c2)CO3)ccc1Br",
        "std_free_energy": -2.652045726776123,
        "relative_population": 0.620831877756813
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]c(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2cccnc2)CO3)ccc1Br",
        "std_free_energy": -2.1589651107788086,
        "relative_population": 0.3791681222431869
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH+]c(COc2ccc3c(c2)[C@@H](O)[C@@H](Cc2ccc[nH+]c2)CO3)ccc1Br",
        "std_free_energy": 7.001631259918213,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.55,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]