[
  {
    "molid": "mol32709",
    "smiles": "CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]5(O)C[C@H](O)[C@@]6(O)[C@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@@]5(O)C[C@@]42O[C@]13O",
        "std_free_energy": -3.2280428409576416,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]5(O)C[C@H](O)[C@@]6(O)[C@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@@]5([OH2+])C[C@@]42O[C@]13O",
        "std_free_energy": -5.772486209869385,
        "relative_population": 0.054717827130111425
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@@]5(O)C[C@H](O)[C@@]6(O)[C@H](C[NH+]7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@@]5(O)C[C@@]42O[C@]13O",
        "std_free_energy": -8.455810546875,
        "relative_population": 0.8007220640515825
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8500004,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]