[
  {
    "molid": "mol483",
    "smiles": "O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C([O-])COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -11.92620849609375,
        "relative_population": 0.621907456682455
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      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C([O-])COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -11.42831039428711,
        "relative_population": 0.3779996222930899
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)COCC[NH+]1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -3.443634271621704,
        "relative_population": 0.1859194041776205
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C([O-])COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -4.71665096282959,
        "relative_population": 0.6640317470407171
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(O)COCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -3.2292819023132324,
        "relative_population": 0.15004884878166236
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(O)COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": 4.902203559875488,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1",
        "std_free_energy": -9.358145713806152,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]