[
  {
    "molid": "mol29706",
    "smiles": "CC(=O)Nc1nc2c(ncn2COCCO)c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)Nc1nc2c(ncn2COCCO)c(=O)[nH]1",
        "std_free_energy": -7.036701202392578,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)Nc1nc2c(ncn2COCCO)c(=O)[n-]1",
        "std_free_energy": -4.3683319091796875,
        "relative_population": 0.8431698731441711
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(=O)[N-]c1nc2c(ncn2COCCO)c(=O)[nH]1",
        "std_free_energy": -2.686255931854248,
        "relative_population": 0.15681903082830173
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]