[
  {
    "molid": "mol29985",
    "smiles": "COC1=C(C)C(=O)C(/C=C(\\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC1=C(C)C(=O)C(/C=C(\\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O",
        "std_free_energy": -3.758070945739746,
        "relative_population": 0.10872961812352075
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "COC1=C(C)C(=O)C(/C=C(\\CCCCCc2ccc[nH+]c2)C(=O)[O-])=C(C)C1=O",
        "std_free_energy": -5.861854553222656,
        "relative_population": 0.8912703818764793
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC1=C(C)C(=[OH+])C(/C=C(\\CCCCCc2cccnc2)C(=O)O)=C(C)C1=O",
        "std_free_energy": 1.9385578632354736,
        "relative_population": 0.1817807765958511
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COC1=C(C)C(=O)C(/C=C(\\CCCCCc2cccnc2)C(O)=[OH+])=C(C)C1=O",
        "std_free_energy": 1.7078590393066406,
        "relative_population": 0.2289492265353008
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC1=C(C)C(=O)C(/C=C(\\CCCCCc2cccnc2)C(=O)O)=C(C)C1=[OH+]",
        "std_free_energy": 1.6871424913406372,
        "relative_population": 0.23374173488213937
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COC1=C(C)C(=O)C(/C=C(\\CCCCCc2ccc[nH+]c2)C(=O)O)=C(C)C1=O",
        "std_free_energy": 1.2677545547485352,
        "relative_population": 0.35552826198670884
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC1=C(C)C(=O)C(/C=C(\\CCCCCc2cccnc2)C(=O)[O-])=C(C)C1=O",
        "std_free_energy": -7.385105133056641,
        "relative_population": 0.9967598775888663
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.74000000953674,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.74,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]