[
  {
    "molid": "mol15163",
    "smiles": "C[C@@]12CC(=O)N[C@]1(CCC(=O)O)C(=O)NC2=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@@]12CC(=O)N[C@]1(CCC(=O)O)C(=O)NC2=O",
        "std_free_energy": -3.3991479873657227,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C[C@@]12CC(=O)N[C@]1(CCC(=O)[O-])C(=O)NC2=O",
        "std_free_energy": -8.58853816986084,
        "relative_population": 1.0
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "C[C@@]12CC(=O)N[C@]1(CCC(=O)[O-])C(=O)[N-]C2=O",
        "std_free_energy": -4.448429107666016,
        "relative_population": 0.3966525939963803
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "C[C@@]12CC(=O)[N-][C@]1(CCC(=O)[O-])C(=O)NC2=O",
        "std_free_energy": -4.867757320404053,
        "relative_population": 0.603284583938979
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.4,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.1,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]