[
  {
    "molid": "mol29484",
    "smiles": "NC(CSSCC(N)C(=O)NCC(=O)O)C(=O)NCC(=O)O",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-]",
        "std_free_energy": -10.986313819885254,
        "relative_population": 0.9811445354442113
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+][C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)O)C(=O)NCC(=O)[O-]",
        "std_free_energy": -4.207828044891357,
        "relative_population": 0.9987790418334334
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N[C@H](CSSC[C@H]([NH3+])C(=O)NCC(=O)[O-])C(=O)NCC(=O)[O-]",
        "std_free_energy": -11.881429672241211,
        "relative_population": 0.9472272037114436
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "N[C@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)NCC(=O)[O-]",
        "std_free_energy": -8.993674278259277,
        "relative_population": 0.05276159664837758
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.36,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 6.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]