[
  {
    "molid": "mol7328",
    "smiles": "CCC1(CC)C(=O)N(C(C)CN2CCOCC2)C(=O)N=C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC1(CC)C(=O)N([C@H](C)CN2CCOCC2)C(=O)N=C1O",
        "std_free_energy": -6.206294536590576,
        "relative_population": 0.8630018406021941
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCC1(CC)C(=O)N([C@H](C)C[NH+]2CCOCC2)C(=O)N=C1[O-]",
        "std_free_energy": -4.365845203399658,
        "relative_population": 0.13699815939780588
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC1(CC)C(=O)N([C@H](C)C[NH+]2CCOCC2)C(=O)N=C1O",
        "std_free_energy": -4.685577392578125,
        "relative_population": 0.9921890430787501
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC1(CC)C(=O)N([C@H](C)CN2CCOCC2)C(=O)N=C1[O-]",
        "std_free_energy": -3.1465516090393066,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]