[
  {
    "molid": "mol7449",
    "smiles": "CCC1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N=C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@]1(c2ccccc2)C(=O)N(CC[NH+]2CCOCC2)C(=O)N=C1[O-]",
        "std_free_energy": -5.437306880950928,
        "relative_population": 0.2840320846467872
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@@]1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N=C1O",
        "std_free_energy": -6.3618550300598145,
        "relative_population": 0.7159679153532128
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@]1(c2ccccc2)C(=O)N(CC[NH+]2CCOCC2)C(=O)N=C1O",
        "std_free_energy": -4.1168389320373535,
        "relative_population": 0.9861322346729023
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@@]1(c2ccccc2)C(=O)N(CCN2CCOCC2)C(=O)N=C1[O-]",
        "std_free_energy": -3.8705599308013916,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.44,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]