[
  {
    "molid": "mol7445",
    "smiles": "CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N(CCN2CCOCC2)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N(CCN2CCOCC2)C1=O",
        "std_free_energy": -7.302095890045166,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N(CC[NH+]2CCOCC2)C1=O",
        "std_free_energy": -6.720498085021973,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCC1(c2ccccc2)C(=O)N(CC[NH+]2CCOCC2)C(=O)N(CC[NH+]2CCOCC2)C1=O",
        "std_free_energy": -3.1068804264068604,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]