[
  {
    "molid": "mol37399",
    "smiles": "CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1",
        "std_free_energy": -4.9565815925598145,
        "relative_population": 0.9263342305632458
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1",
        "std_free_energy": 0.3030175566673279,
        "relative_population": 0.9931327511343259
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.30999994277954,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]