[
  {
    "molid": "mol32536",
    "smiles": "CC1OC([n+]2ccc(N)nc2O)CCC1OC1OC(C)C(N(C)C)C(O)C1O",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@@H]1O[C@H](O[C@@H]2CC[C@@H]([n+]3ccc(N)nc3[O-])O[C@@H]2C)[C@H](O)[C@@H](O)[C@H]1[NH+](C)C",
        "std_free_energy": -6.280738353729248,
        "relative_population": 0.9737594936741183
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@@H]1O[C@H](O[C@@H]2CC[C@@H]([n+]3ccc([NH3+])nc3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@H]1N(C)C",
        "std_free_energy": 2.5021719932556152,
        "relative_population": 0.0629077990441893
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "C[C@@H]1O[C@H](O[C@@H]2CC[C@@H]([n+]3ccc(N)nc3O)O[C@@H]2C)[C@H]([OH2+])[C@@H](O)[C@H]1N(C)C",
        "std_free_energy": 1.8786028623580933,
        "relative_population": 0.11735919541152767
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "C[C@@H]1O[C@H](O[C@@H]2CC[C@@H]([n+]3ccc(N)nc3O)O[C@@H]2C)[C@H](O)[C@@H](O)[C@H]1[NH+](C)C",
        "std_free_energy": 0.12141411006450653,
        "relative_population": 0.6802279961128562
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9000001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]