[
  {
    "molid": "mol24687",
    "smiles": "C1COCCN2CCOCCOCCN(CCO1)CCOCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1COCCN2CCOCCOCCN(CCO1)CCOCC2",
        "std_free_energy": -4.313669681549072,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1COCC[NH+]2CCOCCOCCN(CCO1)CCOCC2",
        "std_free_energy": -6.699251174926758,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1COCC[NH+]2CCOCCOCC[NH+](CCO1)CCOCC2",
        "std_free_energy": -4.668711185455322,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.53,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]