[
  {
    "molid": "mol57",
    "smiles": "CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC[C@H]1[C@H](OC[C@H]2C=C(C)C=CC(=O)[C@@H](C)C[C@H](CC=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@H](C)O4)[C@H](N(C)C)[C@H]3O)[C@@H](C)[C@@H](O)CC(=O)O[C@H]2CC)O[C@@H](C)[C@H](O)[C@H]1OC",
        "std_free_energy": -5.382951736450195,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[C@H]1[C@H](OC[C@H]2C=C(C)C=CC(=O)[C@@H](C)C[C@H](CC=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O[C@H]4C[C@](C)(O)[C@H](O)[C@H](C)O4)[C@H]([NH+](C)C)[C@H]3O)[C@@H](C)[C@@H](O)CC(=O)O[C@H]2CC)O[C@@H](C)[C@H](O)[C@H]1OC",
        "std_free_energy": -5.993983268737793,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Settimo"
      }
    ]
  }
]