[
  {
    "molid": "mol30181",
    "smiles": "NC1=NC2C(N=CN2[C@@H]2O[C@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1",
    "microspecies": [
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)N1",
        "std_free_energy": -9.300885200500488,
        "relative_population": 0.9999277131815306
      },
      {
        "id": "-2_25",
        "charge": -2,
        "smiles": "NC1=N[C@H]2[C@H](N=CN2[C@@H]2O[C@H](CO[P@@](=O)([O-])O[C@H]3[C@@H](O)[C@H](n4ccc(N)nc4=O)O[C@@H]3CO)[C@@H](O)[C@H]2O)C(=O)[N-]1",
        "std_free_energy": 3.2193894386291504,
        "relative_population": 0.93855799372316
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.77,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]