[
  {
    "molid": "mol31469",
    "smiles": "CN(O)C(=O)CCCCNC(=O)CCC(=O)N(C)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN([O-])C(=O)CCCCNC(=O)CCC(=O)N(C)O",
        "std_free_energy": -0.8686659336090088,
        "relative_population": 0.38184912913444347
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN([O-])C(=O)CCC(=O)NCCCCC(=O)N(C)O",
        "std_free_energy": -1.3388402462005615,
        "relative_population": 0.6110628959742176
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCCC[N-]C(=O)CCC(=O)N(C)O",
        "std_free_energy": 9.197441101074219,
        "relative_population": 0.3196361552139718
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCCCNC(=O)CCC(=O)N(C)[O-]",
        "std_free_energy": 9.29963207244873,
        "relative_population": 0.2885857770548216
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCC(=O)[N-]CCCCC(=O)N(C)O",
        "std_free_energy": 8.993928909301758,
        "relative_population": 0.39177806773120655
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.45,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.28,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]