[
  {
    "molid": "mol29893",
    "smiles": "CCOP(=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCO[P@@](=O)([O-])O[C@H]1C[C@H](n2ccc(N)[nH+]c2=O)O[C@@H]1CO",
        "std_free_energy": -7.436133861541748,
        "relative_population": 0.774431603417473
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CCO[P@@](=O)([O-])O[C@H]1C[C@H](n2ccc([NH3+])nc2=O)O[C@@H]1CO",
        "std_free_energy": -6.059568881988525,
        "relative_population": 0.19550077933282073
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CCO[P@@](=O)([O-])O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO",
        "std_free_energy": -10.74830150604248,
        "relative_population": 0.9999999881200077
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.12,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]