[
  {
    "molid": "mol14312",
    "smiles": "C=C(C)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C=C(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)O",
        "std_free_energy": -9.368185997009277,
        "relative_population": 0.9834330885229062
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C=C(C)[C@@H]1C[NH2+][C@H](C(=O)O)[C@@H]1CC(=O)O",
        "std_free_energy": 1.58284330368042,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C=C(C)[C@@H]1C[NH2+][C@H](C(=O)[O-])[C@@H]1CC(=O)[O-]",
        "std_free_energy": -14.159538269042969,
        "relative_population": 0.9997688949005039
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C=C(C)[C@@H]1CN[C@H](C(=O)[O-])[C@@H]1CC(=O)[O-]",
        "std_free_energy": -5.886699676513672,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.09,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.21,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]