[
  {
    "molid": "mol24789",
    "smiles": "Nc1cccc2c(=O)[nH][nH]c(=O)c12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cccc2c(=O)[nH][nH]c(=O)c12",
        "std_free_energy": -6.595095634460449,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1cccc2c(=O)[nH][nH]c(=O)c12",
        "std_free_energy": 3.651735782623291,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cccc2c(=O)[n-][nH]c(=O)c12",
        "std_free_energy": -1.1069977283477783,
        "relative_population": 0.5457633862930148
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Nc1cccc2c(=O)[nH][n-]c(=O)c12",
        "std_free_energy": -0.9234304428100586,
        "relative_population": 0.45423661370698515
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Nc1cccc2c(=O)[n-][n-]c(=O)c12",
        "std_free_energy": 6.977591037750244,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.468,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 14.7,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]