[
  {
    "molid": "mol37789",
    "smiles": "CC[C@@H](NC(=O)[C@@H](NC(=O)c1ncccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc(N(C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@@H](NC(=O)[C@@H](NC(=O)c1[nH+]cccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc(N(C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1",
        "std_free_energy": 0.014037072658538818,
        "relative_population": 0.14930088842228537
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[C@@H](NC(=O)[C@@H](NC(=O)c1ncccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc([NH+](C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1",
        "std_free_energy": -1.726057767868042,
        "relative_population": 0.8506991115777147
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[C@@H](NC(=O)[C@@H](NC(=O)c1[nH+]cccc1OC)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccc([NH+](C)C)cc1)C(=O)N1CCC(=O)C[C@H]1C(=O)N[C@H](C(N)=O)c1ccccc1",
        "std_free_energy": 9.939607620239258,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.54999995231628,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]