[
  {
    "molid": "mol37634",
    "smiles": "CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1ncc[nH]1)[C@@H](C)CC",
    "microspecies": [
      {
        "id": "2_10",
        "charge": 2,
        "smiles": "CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1ncc[nH]1)c1[nH]cc[nH+]1)[C@@H](C)CC",
        "std_free_energy": -4.107277870178223,
        "relative_population": 0.7976214321463465
      },
      {
        "id": "2_14",
        "charge": 2,
        "smiles": "CCOC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC",
        "std_free_energy": -2.731214761734009,
        "relative_population": 0.20145599705438608
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H](NC(=O)CC(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)[C@@H](C)CC",
        "std_free_energy": -0.5871706008911133,
        "relative_population": 0.9944961146289311
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.01000022888184,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]