[
  {
    "molid": "mol31405",
    "smiles": "O=C(O)CCCC(=O)NO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(O)CCCC(=O)NO",
        "std_free_energy": -4.241190433502197,
        "relative_population": 1.0
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C([O-])CCCC(=O)NO",
        "std_free_energy": -9.097183227539062,
        "relative_population": 0.9998540683390723
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CCCC(=O)N[O-]",
        "std_free_energy": -1.3592623472213745,
        "relative_population": 0.7754093442355698
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C([O-])CCCC(=O)[N-]O",
        "std_free_energy": -0.11517518758773804,
        "relative_population": 0.22347597556325138
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.6,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]