[
  {
    "molid": "mol28045",
    "smiles": "CCOP(=O)(O)N/C(N)=N/C",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCO[P@@](=O)([O-])N/C(N)=[NH+]/C",
        "std_free_energy": -12.152116775512695,
        "relative_population": 0.9999877639033061
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCO[P@@](=O)(O)N/C(N)=[NH+]/C",
        "std_free_energy": -4.028546333312988,
        "relative_population": 0.9910386559196663
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCO[P@@](=O)([O-])N/C(N)=N/C",
        "std_free_energy": -6.349030017852783,
        "relative_population": 0.9999875939452151
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.31,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]