[
  {
    "molid": "mol80",
    "smiles": "COC1CC(OC2C(C)C(O)OC(C)C(C)C(O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CO[C@@H]1C[C@@H](O[C@H]2[C@H](C)[C@H](O[C@H]3O[C@H](C)C[C@@H](N(C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](C)O[C@@H](O)[C@H]2C)O[C@@H](C)[C@H]1O",
        "std_free_energy": -4.059419631958008,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CO[C@@H]1C[C@@H](O[C@H]2[C@H](C)[C@H](O[C@H]3O[C@H](C)C[C@@H]([NH+](C)C)[C@H]3O)[C@@H](C)C[C@]3(CO3)C(=O)[C@H](C)[C@H](O)[C@H](C)[C@H](C)O[C@@H](O)[C@H]2C)O[C@@H](C)[C@H]1O",
        "std_free_energy": -7.986185073852539,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Settimo"
      }
    ]
  }
]