[
  {
    "molid": "mol11739",
    "smiles": "C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=O",
        "std_free_energy": -6.52287483215332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCC1([C@H](C)CCC)C(=O)NC(=O)NC1=[OH+]",
        "std_free_energy": 11.018594741821289,
        "relative_population": 0.9944379060003052
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C=CCC1([C@H](C)CCC)C(=O)NC(=[OH+])NC1=[OH+]",
        "std_free_energy": 21.40477180480957,
        "relative_population": 0.4988765735457618
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C=CCC1([C@H](C)CCC)C(=[OH+])NC(=O)NC1=[OH+]",
        "std_free_energy": 21.400278091430664,
        "relative_population": 0.5011234264542384
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C=CCC1([C@H](C)CCC)C(=O)[N-]C(=O)NC1=O",
        "std_free_energy": -3.6885013580322266,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.07999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 12.6000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]