[
  {
    "molid": "mol37441",
    "smiles": "NC(=S)NNC(=O)[C@H](Cc1ccccc1)NC=O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NC(=S)NNC(=O)[C@H](Cc1ccccc1)NC=O",
        "std_free_energy": -6.91663122177124,
        "relative_population": 0.9999997958306969
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC(=S)N[N-]C(=O)[C@H](Cc1ccccc1)NC=O",
        "std_free_energy": 1.3172755241394043,
        "relative_population": 0.5600894203678703
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NC(=S)[N-]NC(=O)[C@H](Cc1ccccc1)NC=O",
        "std_free_energy": 1.9676225185394287,
        "relative_population": 0.2922908756158616
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "NC(=S)NNC(=O)[C@H](Cc1ccccc1)[N-]C=O",
        "std_free_energy": 2.7981934547424316,
        "relative_population": 0.12738048081759717
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.38000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]