[
  {
    "molid": "mol37433",
    "smiles": "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1ncc[nH]1",
    "microspecies": [
      {
        "id": "2_12",
        "charge": 2,
        "smiles": "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NC(c1ncc[nH]1)c1[nH]cc[nH+]1",
        "std_free_energy": -3.6491165161132812,
        "relative_population": 0.6556791373864794
      },
      {
        "id": "2_15",
        "charge": 2,
        "smiles": "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1",
        "std_free_energy": -3.0004522800445557,
        "relative_population": 0.3427520547708598
      },
      {
        "id": "3_7",
        "charge": 3,
        "smiles": "CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCC(=O)NC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1",
        "std_free_energy": 0.34761327505111694,
        "relative_population": 0.9959024205137176
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.10999989509583,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]