[
  {
    "molid": "mol30799",
    "smiles": "Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Oc1ccc(/N=N/c2ccccc2Cl)c(O)c1",
        "std_free_energy": -5.661418914794922,
        "relative_population": 0.9997524461511539
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccc(/[NH+]=N/c2ccccc2Cl)c(O)c1",
        "std_free_energy": 8.158761024475098,
        "relative_population": 0.4260229393728699
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1ccc(/N=[NH+]/c2ccccc2Cl)c(O)c1",
        "std_free_energy": 8.075714111328125,
        "relative_population": 0.46291345124661626
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "[O-]c1cc(O)ccc1/[NH+]=[NH+]/c1ccccc1Cl",
        "std_free_energy": 9.830466270446777,
        "relative_population": 0.0800609281871245
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Oc1ccc(/[NH+]=[NH+]/c2ccccc2Cl)c(O)c1",
        "std_free_energy": 12.188246726989746,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[O-]c1ccc(/N=N/c2ccccc2Cl)c([O-])c1",
        "std_free_energy": 7.403725624084473,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[O-]c1cc(O)ccc1/N=N/c1ccccc1Cl",
        "std_free_energy": -2.811577558517456,
        "relative_population": 0.36114304527773405
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "[O-]c1ccc(/N=N/c2ccccc2Cl)c(O)c1",
        "std_free_energy": -3.3818135261535645,
        "relative_population": 0.6387480539058289
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.19,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -1.11,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 12.69,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]