[
  {
    "molid": "mol29025",
    "smiles": "N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])O)O[C@@H]1O",
        "std_free_energy": -10.168667793273926,
        "relative_population": 0.9998628449015549
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1O",
        "std_free_energy": -13.022383689880371,
        "relative_population": 0.9677014955637244
      },
      {
        "id": "-2_5",
        "charge": -2,
        "smiles": "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@@H]1O",
        "std_free_energy": -8.014174461364746,
        "relative_population": 0.9999900411355327
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.06,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]