[
  {
    "molid": "mol7450",
    "smiles": "CCC1(c2ccccc2)C(=O)N(CCCN2CCOCC2)C(=O)N=C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@@]1(c2ccccc2)C(=O)N(CCCN2CCOCC2)C(=O)N=C1O",
        "std_free_energy": -5.533882141113281,
        "relative_population": 0.42045132309992683
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC[C@@]1(c2ccccc2)C(=O)N(CCC[NH+]2CCOCC2)C(=O)N=C1[O-]",
        "std_free_energy": -5.854803085327148,
        "relative_population": 0.5795486769000732
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@@]1(c2ccccc2)C(=O)N(CCC[NH+]2CCOCC2)C(=O)N=C1O",
        "std_free_energy": -4.843403339385986,
        "relative_population": 0.9655382608932358
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC[C@@]1(c2ccccc2)C(=O)N(CCCN2CCOCC2)C(=O)N=C1[O-]",
        "std_free_energy": -3.414294481277466,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]