[
  {
    "molid": "mol31474",
    "smiles": "CN(O)C(=O)CCCCNC(=O)CCCC(=O)N(C)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN([O-])C(=O)CCCCNC(=O)CCCC(=O)N(C)O",
        "std_free_energy": -0.6232460737228394,
        "relative_population": 0.3533232600530301
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CN([O-])C(=O)CCCC(=O)NCCCCC(=O)N(C)O",
        "std_free_energy": -1.2233022451400757,
        "relative_population": 0.6438331187609344
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCCCNC(=O)CCCC(=O)N(C)[O-]",
        "std_free_energy": 9.855916976928711,
        "relative_population": 0.16808416035655907
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCCC[N-]C(=O)CCCC(=O)N(C)O",
        "std_free_energy": 10.03466510772705,
        "relative_population": 0.140571559257301
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCCC(=O)[N-]CCCCC(=O)N(C)O",
        "std_free_energy": 8.441743850708008,
        "relative_population": 0.6913442803861399
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.32,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.26,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]