[
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    "molid": "mol30167",
    "smiles": "NC1=NC=NC2C1N=CN2[C@H]1O[C@@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O",
        "std_free_energy": -9.260457992553711,
        "relative_population": 0.9999997971709222
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1[O-]",
        "std_free_energy": 9.378451347351074,
        "relative_population": 0.16982446806278176
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      {
        "id": "-2_9",
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        "smiles": "NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H]([O-])[C@@H]1O",
        "std_free_energy": 10.150242805480957,
        "relative_population": 0.07849021008167047
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      {
        "id": "-2_18",
        "charge": -2,
        "smiles": "NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H]([O-])[C@@H](n3ccc(N)nc3=O)O[C@H]2CO)[C@H](O)[C@@H]1O",
        "std_free_energy": 8.783224105834961,
        "relative_population": 0.3079669907442044
      },
      {
        "id": "-2_20",
        "charge": -2,
        "smiles": "NC1=NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](CO[P@@](=O)([O-])O[C@@H]2[C@H](O)[C@@H](n3ccc(N)nc3=O)O[C@H]2C[O-])[C@H](O)[C@@H]1O",
        "std_free_energy": 9.92931842803955,
        "relative_population": 0.09789527473368634
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    ],
    "macro_pka_values": [
      {
        "pka_value": 12.88,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]