[
  {
    "molid": "mol30105",
    "smiles": "CCOCOP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1OP(=O)(O)OCC",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)[nH+]c2=O)C[C@@H]1O[P@@](=O)([O-])OCC",
        "std_free_energy": -10.481328964233398,
        "relative_population": 0.1954818827816364
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O[P@@](=O)(O)OCC",
        "std_free_energy": -11.463915824890137,
        "relative_population": 0.5222020409335039
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "CCOCO[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O[P@@](=O)([O-])OCC",
        "std_free_energy": -10.705839157104492,
        "relative_population": 0.24468652385137882
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "CCOCO[P@@](=O)([O-])OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O[P@@](=O)([O-])OCC",
        "std_free_energy": -11.326666831970215,
        "relative_population": 0.9999999745206356
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.35,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]