[
  {
    "molid": "mol31466",
    "smiles": "CN(O)C(=O)CCCNC(=O)CCC(=O)N(C)O",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN([O-])C(=O)CCC(=O)NCCCC(=O)N(C)O",
        "std_free_energy": -1.3527321815490723,
        "relative_population": 0.5173873008599076
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CN([O-])C(=O)CCCNC(=O)CCC(=O)N(C)O",
        "std_free_energy": -1.2713217735290527,
        "relative_population": 0.4769355265496802
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCC(=O)[N-]CCCC(=O)N(C)O",
        "std_free_energy": 8.238496780395508,
        "relative_population": 0.571543164719084
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCCNC(=O)CCC(=O)N(C)[O-]",
        "std_free_energy": 9.099512100219727,
        "relative_population": 0.2416099597582197
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CN([O-])C(=O)CCC[N-]C(=O)CCC(=O)N(C)O",
        "std_free_energy": 9.356547355651855,
        "relative_population": 0.18684687552269627
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.39,
        "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"
      }
    ]
  }
]