[
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    "molid": "mol29041",
    "smiles": "O=P(O)(O)C(NCc1ccccc1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
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        "smiles": "O=P([O-])(O)[C@@H]([NH2+]Cc1ccccc1)c1ccccn1",
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        "id": "1_1",
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        "smiles": "O=P([O-])(O)[C@@H]([NH2+]Cc1ccccc1)c1cccc[nH+]1",
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        "smiles": "O=P(O)(O)[C@@H](NCc1ccccc1)c1cccc[nH+]1",
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        "id": "1_4",
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        "smiles": "O=P(O)(O)[C@@H]([NH2+]Cc1ccccc1)c1ccccn1",
        "std_free_energy": -1.7630927562713623,
        "relative_population": 0.46486969849347476
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=P([O-])([O-])[C@@H]([NH2+]Cc1ccccc1)c1ccccn1",
        "std_free_energy": -14.35936164855957,
        "relative_population": 0.9520851562413126
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      {
        "id": "-2_1",
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        "smiles": "O=P([O-])([O-])[C@@H](NCc1ccccc1)c1ccccn1",
        "std_free_energy": -6.799383163452148,
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    ],
    "macro_pka_values": [
      {
        "pka_value": 5.17,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.94,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]