[
  {
    "molid": "mol18549",
    "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "-5_1",
        "charge": -5,
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])[N-]P(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -8.50686264038086,
        "relative_population": 1.0
      },
      {
        "id": "-4_1",
        "charge": -4,
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])NP(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -12.526520729064941,
        "relative_population": 0.8862887979639077
      },
      {
        "id": "-4_3",
        "charge": -4,
        "smiles": "Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@@](=O)([O-])[N-]P(=O)([O-])[O-])[C@@H](O)[C@H]1O",
        "std_free_energy": -9.926925659179688,
        "relative_population": 0.0658545014285804
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": -4,
        "charge_state_post": -5,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]