[
  {
    "molid": "mol29975",
    "smiles": "CCOP(=O)(O)O[C@H]1C[C@H](N2C=NC3C(=O)NC(N)=NC32)O[C@@H]1CO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC(N)=[NH+][C@H]32)O[C@@H]1CO",
        "std_free_energy": -9.899145126342773,
        "relative_population": 0.7490369985824183
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO",
        "std_free_energy": -8.797358512878418,
        "relative_population": 0.24888769388319004
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@H]3C(=O)NC(N)=N[C@H]32)O[C@@H]1CO",
        "std_free_energy": -9.308080673217773,
        "relative_population": 0.9999740240941023
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]