[
  {
    "molid": "mol31475",
    "smiles": "CN(O)C(=O)CCCCCNC(=O)CCC(=O)N(C)O",
    "microspecies": [
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN([O-])C(=O)CCC(=O)NCCCCCC(=O)N(C)O",
        "std_free_energy": -1.0203965902328491,
        "relative_population": 0.5595900757178289
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CN([O-])C(=O)CCCCCNC(=O)CCC(=O)N(C)O",
        "std_free_energy": -0.7691234350204468,
        "relative_population": 0.43525468948421125
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCCCC[N-]C(=O)CCC(=O)N(C)O",
        "std_free_energy": 9.384004592895508,
        "relative_population": 0.2702139967562314
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCC(=O)[N-]CCCCCC(=O)N(C)O",
        "std_free_energy": 8.739737510681152,
        "relative_population": 0.5146470407157726
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCCCCNC(=O)CCC(=O)N(C)[O-]",
        "std_free_energy": 9.611934661865234,
        "relative_population": 0.21513896252799597
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.47,
        "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"
      }
    ]
  }
]