[
  {
    "molid": "mol11398",
    "smiles": "C=CCC1(C(C)C)C(=O)NC(=O)NC1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=CCC1(C(C)C)C(=O)NC(=O)NC1=O",
        "std_free_energy": -6.375635147094727,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=CCC1(C(C)C)C(=O)NC(=O)NC1=[OH+]",
        "std_free_energy": 13.86874771118164,
        "relative_population": 0.8979203384495693
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C=CCC1(C(C)C)C(=O)NC(=[OH+])NC1=O",
        "std_free_energy": 16.043075561523438,
        "relative_population": 0.10207966155043072
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C=CCC1(C(C)C)C(=O)NC(=[OH+])NC1=[OH+]",
        "std_free_energy": 21.405439376831055,
        "relative_population": 0.5014433820684306
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C=CCC1(C(C)C)C(=[OH+])NC(=O)NC1=[OH+]",
        "std_free_energy": 21.411212921142578,
        "relative_population": 0.49855661793156936
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C=CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O",
        "std_free_energy": -3.8151283264160156,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.91,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.01,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.98999977111816,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.90999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.5200004577637,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]