[
  {
    "molid": "mol29661",
    "smiles": "Cc1ccccc1-n1c(C)nc2ccccc2c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccccc1-n1c(C)nc2ccccc2c1=O",
        "std_free_energy": -6.950946807861328,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccccc1-n1c(C)nc2ccccc2c1=[OH+]",
        "std_free_energy": 4.679743766784668,
        "relative_population": 0.10137941314872369
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccccc1-n1c(C)[nH+]c2ccccc2c1=O",
        "std_free_energy": 2.4977529048919678,
        "relative_population": 0.8986205868512762
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.52,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]