[
  {
    "molid": "mol15753",
    "smiles": "CC(C)[C@@]12CN[C@@H](C(=O)O)[C@@H]1CC(=O)O2",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)[C@@]12C[NH2+][C@@H](C(=O)[O-])[C@@H]1CC(=O)O2",
        "std_free_energy": -10.671514511108398,
        "relative_population": 0.9998083634190217
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[C@@]12C[NH2+][C@@H](C(=O)O)[C@@H]1CC(=O)O2",
        "std_free_energy": -0.5128547549247742,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)[C@@]12CN[C@@H](C(=O)[O-])[C@@H]1CC(=O)O2",
        "std_free_energy": -7.648536682128906,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.45,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]