[
  {
    "molid": "euroSAMPL-33",
    "smiles": "c1csc(-c2cnc3n2CCC3)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1csc(-c2cnc3n2CCC3)c1",
        "std_free_energy": -4.741076946258545,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1csc(-c2c[nH+]c3n2CCC3)c1",
        "std_free_energy": -4.662478446960449,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "euroSAMPL1"
      }
    ]
  }
]