[
  {
    "molid": "mol19147",
    "smiles": "CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O",
        "std_free_energy": -3.824183464050293,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5C[NH+](C6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O",
        "std_free_energy": -6.215654373168945,
        "relative_population": 0.12815856002900505
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6C[NH+](C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O",
        "std_free_energy": -8.132993698120117,
        "relative_population": 0.871841439970995
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]