[
  {
    "molid": "mol643",
    "smiles": "[O-][S@@+](Cc1ccccn1)c1nc2ccccc2[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[O-][S@@+](Cc1ccccn1)c1nc2ccccc2[nH]1",
        "std_free_energy": -6.500524520874023,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[O-][S@@+](Cc1cccc[nH+]1)c1nc2ccccc2[nH]1",
        "std_free_energy": 1.4073723554611206,
        "relative_population": 0.46075870060913293
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[O-][S@@+](Cc1ccccn1)c1[nH]c2ccccc2[nH+]1",
        "std_free_energy": 1.2500836849212646,
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[O-][S@@+](Cc1cccc[nH+]1)c1[nH]c2ccccc2[nH+]1",
        "std_free_energy": 11.65284538269043,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
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        "smiles": "[O-][S@@+](Cc1ccccn1)c1nc2ccccc2[n-]1",
        "std_free_energy": -0.26650914549827576,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Hunt"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Hunt"
      }
    ]
  }
]