[
  {
    "molid": "mol29055",
    "smiles": "O=P(O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=P(O)(O)C(c1ccccc1)(c1ccccc1)c1ccccc1",
        "std_free_energy": -1.2966837882995605,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=P([O-])(O)C(c1ccccc1)(c1ccccc1)c1ccccc1",
        "std_free_energy": -12.192564010620117,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=P([O-])([O-])C(c1ccccc1)(c1ccccc1)c1ccccc1",
        "std_free_energy": -10.48939323425293,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.85,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.0,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]