[
  {
    "molid": "mol27635",
    "smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)NC(=S)Nc1ccccc1",
    "microspecies": [
      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=S)Nc1ccccc1",
        "std_free_energy": -9.263908386230469,
        "relative_population": 0.9891097626272126
      },
      {
        "id": "-2_10",
        "charge": -2,
        "smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)[N-]CC(=O)[O-])C(=O)NC(=S)Nc1ccccc1",
        "std_free_energy": -1.309546709060669,
        "relative_population": 0.1386840338150773
      },
      {
        "id": "-2_12",
        "charge": -2,
        "smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)[N-]C(=S)Nc1ccccc1",
        "std_free_energy": -1.7358059883117676,
        "relative_population": 0.21239706836771155
      },
      {
        "id": "-2_14",
        "charge": -2,
        "smiles": "N[C@@H](CCC(=O)N[C@@H](C[S-])C(=O)NCC(=O)[O-])C(=O)NC(=S)Nc1ccccc1",
        "std_free_energy": -2.483797788619995,
        "relative_population": 0.44874252719287716
      },
      {
        "id": "-2_16",
        "charge": -2,
        "smiles": "N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])C(=O)NC(=S)[N-]c1ccccc1",
        "std_free_energy": -1.3481292724609375,
        "relative_population": 0.14413938330027523
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.17,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]