[
  {
    "molid": "mol11093",
    "smiles": "CCC1(C(C)C)C(=O)NC(=O)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCC1(C(C)C)C(=O)NC(=O)NC1=O",
        "std_free_energy": -6.6740264892578125,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCC1(C(C)C)C(=O)NC(=O)NC1=[OH+]",
        "std_free_energy": 12.152219772338867,
        "relative_population": 0.9540896959781991
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCC1(C(C)C)C(=O)NC(=[OH+])NC1=[OH+]",
        "std_free_energy": 21.404958724975586,
        "relative_population": 0.501184461285318
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCC1(C(C)C)C(=[OH+])NC(=O)NC1=[OH+]",
        "std_free_energy": 21.409696578979492,
        "relative_population": 0.49881553871468187
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O",
        "std_free_energy": -3.3857030868530273,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.14,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.01000022888184,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.5900001525879,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]