[
  {
    "molid": "mol26335",
    "smiles": "Cc1nc2c(=O)[nH]c(=O)[nH]c2n(Cc2ccccc2)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc2c(=O)[nH]c(=O)[nH]c2n(Cc2ccccc2)c1=O",
        "std_free_energy": -5.462971210479736,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc2c(=O)[nH]c(=O)[n-]c2n(Cc2ccccc2)c1=O",
        "std_free_energy": -5.81543493270874,
        "relative_population": 0.6071391989772897
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1nc2c(=O)[n-]c(=O)[nH]c2n(Cc2ccccc2)c1=O",
        "std_free_energy": -5.38013219833374,
        "relative_population": 0.39286080102271026
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1nc2c(=O)[n-]c(=O)[n-]c2n(Cc2ccccc2)c1=O",
        "std_free_energy": 5.567190170288086,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 13.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]