[
  {
    "molid": "mol54",
    "smiles": "COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H](N(C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)C=CC=CC[C@H](C)OC(=O)C[C@H]1OC(C)=O",
        "std_free_energy": -4.957639694213867,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O[C@@H]3C[C@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([NH+](C)C)[C@H]2O)[C@H](CC=O)C[C@@H](C)C(=O)C=CC=CC[C@H](C)OC(=O)C[C@H]1OC(C)=O",
        "std_free_energy": -6.877959251403809,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.55,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Settimo"
      }
    ]
  }
]