[
  {
    "molid": "mol29947",
    "smiles": "CCOP(=O)(O)O[C@H]1C[C@H](N2C=NC3C(N)=NC=NC32)O[C@@H]1CO",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=[NH+]C=[NH+][C@@H]32)O[C@@H]1CO",
        "std_free_energy": -1.4123549461364746,
        "relative_population": 0.7228276327500394
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=NC=[NH+][C@@H]32)O[C@@H]1CO",
        "std_free_energy": 0.6255462169647217,
        "relative_population": 0.09418581864061336
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "CCO[P@](=O)(O)O[C@H]1C[C@H](N2C=N[C@@H]3C(N)=[NH+]C=N[C@@H]32)O[C@@H]1CO",
        "std_free_energy": 0.7839505076408386,
        "relative_population": 0.08038803400755432
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CCO[P@](=O)([O-])O[C@H]1C[C@H](N2C=[NH+][C@@H]3C(N)=[NH+]C=[NH+][C@@H]32)O[C@@H]1CO",
        "std_free_energy": 1.936026692390442,
        "relative_population": 0.9997853298447125
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.35,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]