[
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    "molid": "mol29022",
    "smiles": "N=C(NCCC[C@H](N)C(=O)O)NP(=O)(O)O",
    "microspecies": [
      {
        "id": "0_3",
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        "std_free_energy": -9.488524436950684,
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        "charge": -1,
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        "std_free_energy": -13.57363224029541,
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        "id": "-3_2",
        "charge": -3,
        "smiles": "N=C(NCCC[C@H](N)C(=O)[O-])NP(=O)([O-])[O-]",
        "std_free_energy": -4.525217056274414,
        "relative_population": 0.9999603908202301
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        "id": "-2_1",
        "charge": -2,
        "smiles": "N=C(NCCC[C@H]([NH3+])C(=O)[O-])NP(=O)([O-])[O-]",
        "std_free_energy": -12.175413131713867,
        "relative_population": 0.6235486924422678
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      {
        "id": "-2_10",
        "charge": -2,
        "smiles": "N[C@@H](CCCNC(=[NH2+])NP(=O)([O-])[O-])C(=O)[O-]",
        "std_free_energy": -11.667552947998047,
        "relative_population": 0.37524031986734835
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.6,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 11.2,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]