[
  {
    "molid": "mol29490",
    "smiles": "CC(=O)NC(CS)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)NC(=O)C[C@H](N)C(=O)[O-]",
        "std_free_energy": -9.738404273986816,
        "relative_population": 0.20334371550687091
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -11.096320152282715,
        "relative_population": 0.7906169621087917
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(=O)N[C@H](C[S-])C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H]([NH3+])C(=O)[O-]",
        "std_free_energy": -5.629776954650879,
        "relative_population": 0.09730347187955003
      },
      {
        "id": "-1_8",
        "charge": -1,
        "smiles": "CC(=O)N[C@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NC(=O)C[C@H](N)C(=O)[O-]",
        "std_free_energy": -7.826827526092529,
        "relative_population": 0.8755788777738774
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]