[
  {
    "molid": "mol7448",
    "smiles": "CCC1(c2ccccc2)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@]1(c2ccccc2)C(=O)N([C@H](C)C[NH+]2CCOCC2)C(=O)N=C1[O-]",
        "std_free_energy": -5.53851842880249,
        "relative_population": 0.32801232071049335
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@]1(c2ccccc2)C(=O)N([C@H](C)CN2CCOCC2)C(=O)N=C1O",
        "std_free_energy": -6.255707263946533,
        "relative_population": 0.6719876792895068
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@]1(c2ccccc2)C(=O)N([C@H](C)C[NH+]2CCOCC2)C(=O)N=C1O",
        "std_free_energy": -4.205812931060791,
        "relative_population": 0.9801768599221178
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@]1(c2ccccc2)C(=O)N([C@H](C)CN2CCOCC2)C(=O)N=C1[O-]",
        "std_free_energy": -4.170511245727539,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]