[
  {
    "molid": "mol35021",
    "smiles": "CC(C)(C)NCCC(O)(P(=O)(O)O)P(=O)(O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)[NH2+]CCC(O)(P(=O)([O-])O)P(=O)(O)O",
        "std_free_energy": -9.092301368713379,
        "relative_population": 0.9705214268757519
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CC(C)(C)[NH2+]CCC(O)(P(=O)([O-])[O-])P(=O)(O)O",
        "std_free_energy": -11.382265090942383,
        "relative_population": 0.14949937874801883
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "CC(C)(C)[NH2+]CCC(O)(P(=O)([O-])O)P(=O)([O-])O",
        "std_free_energy": -13.118892669677734,
        "relative_population": 0.8488816828727178
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.27999997138977,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]