[
  {
    "molid": "SAMPL8-22",
    "smiles": "COc1cc2nc(Cl)nc(N)c2cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2nc(Cl)nc(N)c2cc1OC",
        "std_free_energy": -7.1919450759887695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2[nH+]c(Cl)nc(N)c2cc1OC",
        "std_free_energy": 2.100280523300171,
        "relative_population": 0.4516019342375176
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2nc(Cl)nc([NH3+])c2cc1OC",
        "std_free_energy": 2.7442941665649414,
        "relative_population": 0.2371724401364861
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2nc(Cl)[nH+]c(N)c2cc1OC",
        "std_free_energy": 2.4725635051727295,
        "relative_population": 0.31122562562599626
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "SAMPL8"
      }
    ]
  }
]