[
  {
    "molid": "mol24704",
    "smiles": "C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCCOCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1COCCN2CCOCCOCCOCCN(CCOCCO1)CCOCCOCCOCC2",
        "std_free_energy": -3.9536561965942383,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1COCCN2CCOCCOCCOCC[NH+](CCOCCO1)CCOCCOCCOCC2",
        "std_free_energy": -6.871628284454346,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]