[
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    "molid": "mol29869",
    "smiles": "O=c1ccn(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "std_free_energy": -1.575218915939331,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H]([OH2+])[C@H]2O)c(=O)[nH]1",
        "std_free_energy": 8.00076961517334,
        "relative_population": 0.4662784689472847
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2[OH2+])c(=O)[nH]1",
        "std_free_energy": 7.922574043273926,
        "relative_population": 0.504202816289537
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      {
        "id": "-2_7",
        "charge": -2,
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "std_free_energy": -11.139171600341797,
        "relative_population": 0.9997740241223353
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      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[n-]1",
        "std_free_energy": -0.5602491497993469,
        "relative_population": 0.9760368913967354
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      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=c1ccn([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1",
        "std_free_energy": -11.854476928710938,
        "relative_population": 0.9999540030262594
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    ],
    "macro_pka_values": [
      {
        "pka_value": 0.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.45,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.15,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]