[
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    "molid": "mol12135",
    "smiles": "O=P(O)(O)C(NCCNC(c1ccccc1O)P(=O)(O)O)c1ccccc1O",
    "microspecies": [
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        "id": "-2_15",
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        "smiles": "O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1[O-])P(=O)([O-])[O-])c1ccccc1[O-]",
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        "id": "-4_4",
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        "smiles": "O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])[O-])c1ccccc1[O-]",
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        "relative_population": 0.16898208371422999
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        "id": "-4_6",
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        "id": "-3_5",
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        "id": "-1_1",
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        "smiles": "O=P([O-])(O)[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O",
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        "id": "-1_2",
        "charge": -1,
        "smiles": "O=P([O-])([O-])[C@H](NCC[NH2+][C@H](c1ccccc1O)P(=O)(O)O)c1ccccc1O",
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      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "O=P([O-])([O-])[C@H]([NH2+]CC[NH2+][C@H](c1ccccc1O)P(=O)([O-])O)c1ccccc1O",
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      {
        "id": "-1_13",
        "charge": -1,
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    "macro_pka_values": [
      {
        "pka_value": 4.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.38,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.61,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.57,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]