[
  {
    "molid": "mol26737",
    "smiles": "Cc1nc2nc3ccccc3c(O)c2cc1Br",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]c2nc3ccccc3c(O)c2cc1Br",
        "std_free_energy": 3.8447535037994385,
        "relative_population": 0.5630345757490088
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc2[nH+]c3ccccc3c(O)c2cc1Br",
        "std_free_energy": 4.098961353302002,
        "relative_population": 0.43665053764756345
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1[nH+]c2[nH+]c3ccccc3c(O)c2cc1Br",
        "std_free_energy": 15.853384971618652,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": -5.51,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]