[
  {
    "molid": "mol31470",
    "smiles": "CN(O)C(=O)CCCNC(=O)CCCC(=O)N(C)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN([O-])C(=O)CCCNC(=O)CCCC(=O)N(C)O",
        "std_free_energy": -1.2367631196975708,
        "relative_population": 0.5867785165833633
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN([O-])C(=O)CCCC(=O)NCCCC(=O)N(C)O",
        "std_free_energy": -0.8738070726394653,
        "relative_population": 0.40817311561908387
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCCNC(=O)CCCC(=O)N(C)[O-]",
        "std_free_energy": 9.428213119506836,
        "relative_population": 0.19724663396105543
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCC[N-]C(=O)CCCC(=O)N(C)O",
        "std_free_energy": 8.636539459228516,
        "relative_population": 0.4353405311307031
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCCC(=O)[N-]CCCC(=O)N(C)O",
        "std_free_energy": 8.806181907653809,
        "relative_population": 0.3674128349082416
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.31,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.33,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]