[
  {
    "molid": "mol30122",
    "smiles": "CCOCOP(=O)(O)OC[C@H]1O[C@@H](C2C=CC(=O)NC2=O)[C@H](O)[C@@H]1OP(=O)(O)OCC",
    "microspecies": [
      {
        "id": "-3_6",
        "charge": -3,
        "smiles": "CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)[N-]C2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC",
        "std_free_energy": -0.22974786162376404,
        "relative_population": 0.063801762469052
      },
      {
        "id": "-3_9",
        "charge": -3,
        "smiles": "CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([c-]2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC",
        "std_free_energy": -2.8990697860717773,
        "relative_population": 0.9206709883071712
      },
      {
        "id": "-2_7",
        "charge": -2,
        "smiles": "CCOCO[P@](=O)([O-])OC[C@H]1O[C@@H]([C@@H]2C=CC(=O)NC2=O)[C@H](O)[C@@H]1O[P@@](=O)([O-])OCC",
        "std_free_energy": -11.367469787597656,
        "relative_population": 0.9977277720596603
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.26,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]