[
  {
    "molid": "mol15604",
    "smiles": "COC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)NC(=S)N12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)NC(=S)N12",
        "std_free_energy": -6.34194278717041,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "COC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)[N-]C(=S)N12",
        "std_free_energy": -3.1493582725524902,
        "relative_population": 0.879380838852689
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "COC(=O)[C@H](NC(=O)[CH-]c1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)NC(=S)N12",
        "std_free_energy": -0.5356003046035767,
        "relative_population": 0.06442231631236278
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COC(=O)[C@H]([N-]C(=O)Cc1ccccc1)[C@@H]1SC(C)(C)[C@H]2C(=O)NC(=S)N12",
        "std_free_energy": -0.3988294005393982,
        "relative_population": 0.056187212510497686
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      }
    ]
  }
]