[
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    "molid": "mol4746",
    "smiles": "CN(C)c1nc2c(c(C(=O)O)n1)N=C(O)CN2",
    "microspecies": [
      {
        "id": "0_5",
        "charge": 0,
        "smiles": "C[NH+](C)c1nc2c(c(C(=O)[O-])n1)N=C(O)CN2",
        "std_free_energy": -4.6555023193359375,
        "relative_population": 0.4365308604361801
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      {
        "id": "0_7",
        "charge": 0,
        "smiles": "CN(C)c1nc2c(c(C(=O)O)n1)N=C(O)CN2",
        "std_free_energy": -4.193055152893066,
        "relative_population": 0.2749012400507796
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        "id": "0_15",
        "charge": 0,
        "smiles": "CN(C)c1nc2c(c(C(=O)[O-])[nH+]1)N=C(O)CN2",
        "std_free_energy": -4.067746639251709,
        "relative_population": 0.24252465915274676
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)c1nc2c(c(C(=O)O)n1)N=C(O)C[NH2+]2",
        "std_free_energy": 6.351282119750977,
        "relative_population": 0.1211710354751832
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        "id": "1_12",
        "charge": 1,
        "smiles": "CN(C)c1nc2c(c(C(=O)O)[nH+]1)N=C(O)CN2",
        "std_free_energy": 5.545010566711426,
        "relative_population": 0.2713676699041726
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      {
        "id": "1_20",
        "charge": 1,
        "smiles": "C[NH+](C)c1nc2c(c(C(=O)O)n1)N=C(O)CN2",
        "std_free_energy": 4.943415641784668,
        "relative_population": 0.4952533955617453
      },
      {
        "id": "1_23",
        "charge": 1,
        "smiles": "CN(C)c1nc2c(c(C(=O)O)n1)[NH+]=C(O)CN2",
        "std_free_energy": 6.8448896408081055,
        "relative_population": 0.07396526142572049
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN(C)c1nc2c(c(C(=O)[O-])n1)N=C(O)CN2",
        "std_free_energy": -9.091950416564941,
        "relative_population": 0.9895393668815124
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CN(C)c1nc2c(c(C(=O)[O-])n1)N=C([O-])CN2",
        "std_free_energy": 0.29168906807899475,
        "relative_population": 1.0
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    ],
    "macro_pka_values": [
      {
        "pka_value": 0.57,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.31,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]