[
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    "molid": "mol29912",
    "smiles": "Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)[nH]1",
        "std_free_energy": -3.3401882648468018,
        "relative_population": 0.6950077091875023
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      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[NH3+]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1",
        "std_free_energy": -2.484807014465332,
        "relative_population": 0.2954624297502549
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        "id": "-3_1",
        "charge": -3,
        "smiles": "[NH-]c1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1",
        "std_free_energy": 3.9655089378356934,
        "relative_population": 0.16050843727501146
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      {
        "id": "-3_5",
        "charge": -3,
        "smiles": "Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](C[O-])O2)c(=O)[nH]1",
        "std_free_energy": 4.7297139167785645,
        "relative_population": 0.07474942582251702
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      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[n-]1",
        "std_free_energy": 2.425351619720459,
        "relative_population": 0.7488238892215898
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      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])O)[C@@H](CO)O2)c(=O)[nH]1",
        "std_free_energy": -12.47205924987793,
        "relative_population": 0.9967022754430652
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      {
        "id": "-2_6",
        "charge": -2,
        "smiles": "Nc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](CO)O2)c(=O)[nH]1",
        "std_free_energy": -11.109175682067871,
        "relative_population": 0.9999849788607341
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.45,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]