[
  {
    "molid": "mol14314",
    "smiles": "CC(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)O",
        "std_free_energy": -9.128241539001465,
        "relative_population": 0.9820819541231541
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)[C@H]1C[NH2+][C@H](C(=O)O)[C@H]1CC(=O)O",
        "std_free_energy": 1.5856950283050537,
        "relative_population": 1.0
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CC(C)[C@H]1C[NH2+][C@H](C(=O)[O-])[C@H]1CC(=O)[O-]",
        "std_free_energy": -14.587960243225098,
        "relative_population": 0.9999082492012213
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(C)[C@H]1CN[C@H](C(=O)[O-])[C@H]1CC(=O)[O-]",
        "std_free_energy": -5.011819362640381,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.23,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.62,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]