[
  {
    "molid": "mol13300",
    "smiles": "NS(=O)(=O)c1ccc(P(=O)(O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1ccc(P(=O)(O)O)cc1",
        "std_free_energy": 0.010816171765327454,
        "relative_population": 0.9228184376724707
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]S(=O)(=O)c1ccc(P(=O)([O-])O)cc1",
        "std_free_energy": 2.4920880794525146,
        "relative_population": 0.07718156232752915
      },
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "[NH-]S(=O)(=O)c1ccc(P(=O)([O-])[O-])cc1",
        "std_free_energy": -4.422126770019531,
        "relative_population": 1.0
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        "id": "-1_1",
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        "smiles": "NS(=O)(=O)c1ccc(P(=O)([O-])O)cc1",
        "std_free_energy": -12.282071113586426,
        "relative_population": 0.9998724560859001
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        "id": "-2_2",
        "charge": -2,
        "smiles": "NS(=O)(=O)c1ccc(P(=O)([O-])[O-])cc1",
        "std_free_energy": -12.37958812713623,
        "relative_population": 0.9992859185640015
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    ],
    "macro_pka_values": [
      {
        "pka_value": 1.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.41999995708466,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.38,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.0,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "Datawarrior"
      }
    ]
  }
]