[
  {
    "molid": "mol30136",
    "smiles": "O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1OC(n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O",
    "microspecies": [
      {
        "id": "-5_14",
        "charge": -5,
        "smiles": "O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c([O-])ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": -2.458815097808838,
        "relative_population": 0.9910627566475422
      },
      {
        "id": "-4_24",
        "charge": -4,
        "smiles": "O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": -9.90908432006836,
        "relative_population": 0.9905950711546204
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      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=P([O-])([O-])O[P@](=O)(O)O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": -12.149938583374023,
        "relative_population": 0.25065344665475825
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      {
        "id": "-3_25",
        "charge": -3,
        "smiles": "O=P([O-])([O-])O[P@](=O)([O-])O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": -12.368244171142578,
        "relative_population": 0.31180465384511336
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      {
        "id": "-3_28",
        "charge": -3,
        "smiles": "O=P([O-])(O)O[P@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O",
        "std_free_energy": -12.703612327575684,
        "relative_population": 0.43604482106944664
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.5,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.2,
        "charge_state_pre": -3,
        "charge_state_post": -4,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]