[
  {
    "molid": "mol29820",
    "smiles": "CCC(=O)C(C)C(=O)c1c[n+](C)c2[nH]c(=O)n(C)c(=O)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC(=O)[C@H](C)C(=O)c1c[n+](C)c2[n-]c(=O)n(C)c(=O)c2n1",
        "std_free_energy": -4.742298126220703,
        "relative_population": 0.9980540670361051
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC(=O)[C@H](C)C(=O)c1c[n+](C)c2[nH]c(=O)n(C)c(=O)c2n1",
        "std_free_energy": 4.574408531188965,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]