[
  {
    "molid": "mol28560",
    "smiles": "COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1",
        "std_free_energy": -6.305777549743652,
        "relative_population": 1.0
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        "smiles": "COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc[nH+]1",
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        "relative_population": 0.38825818100736237
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        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]cn1",
        "std_free_energy": 6.865991115570068,
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        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)ncn1",
        "std_free_energy": 6.04949951171875,
        "relative_population": 0.29163538549291107
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        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)ncn1",
        "std_free_energy": 6.4716339111328125,
        "relative_population": 0.19120954918095126
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "COc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)nc[nH+]1",
        "std_free_energy": 16.194629669189453,
        "relative_population": 0.7783193544019344
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "COc1cc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)ncn1",
        "std_free_energy": 17.837461471557617,
        "relative_population": 0.15055148501664536
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)ncn1",
        "std_free_energy": -5.534631729125977,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.72,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]