[
  {
    "molid": "mol29474",
    "smiles": "CC(=O)NCC(=O)NCC(=O)NC(CS)C(=O)O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)O",
        "std_free_energy": -2.502764940261841,
        "relative_population": 0.9996458988276896
      },
      {
        "id": "-1_5",
        "charge": -1,
        "smiles": "CC(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)[O-]",
        "std_free_energy": -10.424361228942871,
        "relative_population": 0.9994852330874742
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "CC(=O)NCC(=O)[N-]CC(=O)N[C@@H](CS)C(=O)[O-]",
        "std_free_energy": -1.4455816745758057,
        "relative_population": 0.16638400255425387
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "CC(=O)NCC(=O)NCC(=O)N[C@@H](C[S-])C(=O)[O-]",
        "std_free_energy": -2.9403469562530518,
        "relative_population": 0.7417881326978136
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 9.47,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]