[
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    "molid": "mol30075",
    "smiles": "CN(C)C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12",
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        "id": "-2_1",
        "charge": -2,
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12",
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        "relative_population": 0.9134156060012881
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        "id": "-4_3",
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        "smiles": "CN(C)[C-]1C(O)=C(C([NH-])=O)C(=O)[C@@]2([O-])C(O)=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12",
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        "relative_population": 0.06342183818997041
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        "id": "-4_14",
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        "smiles": "CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)([O-])[C@H]3C[C@@H]12",
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        "relative_population": 0.07918443604458603
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        "id": "-4_24",
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        "smiles": "CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2([O-])C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": 8.932218551635742,
        "relative_population": 0.06395029706645322
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        "id": "-3_10",
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        "smiles": "CN(C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12",
        "std_free_energy": 6.487154960632324,
        "relative_population": 0.22705232705204834
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      {
        "id": "-3_18",
        "charge": -3,
        "smiles": "CN(C)[C-]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12",
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        "relative_population": 0.23157955677451983
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        "id": "-3_27",
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        "smiles": "CN(C)[C-]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c([O-])cccc4[C@](C)(O)[C@H]3C[C@@H]12",
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        "relative_population": 0.053768760836755046
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        "id": "-1_3",
        "charge": -1,
        "smiles": "CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12",
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        "relative_population": 0.11109080295338351
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      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C([O-])=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12",
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    ],
    "macro_pka_values": [
      {
        "pka_value": 3.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.57,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.82,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]