[
  {
    "molid": "mol33999",
    "smiles": "CC(C)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)[C@@H](C(=O)O)N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O",
        "std_free_energy": -3.426523447036743,
        "relative_population": 0.0676443493650437
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)[C@@H](C(=O)[O-])[NH+](CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O",
        "std_free_energy": -6.049973964691162,
        "relative_population": 0.9323556506349563
      },
      {
        "id": "-1_7",
        "charge": -1,
        "smiles": "CC(C)[C@@H](C(=O)[O-])N(CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)N=O",
        "std_free_energy": -9.893218994140625,
        "relative_population": 0.9984323301509853
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.09999990463257,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]