[
  {
    "molid": "mol32667",
    "smiles": "CC1OC(n2ccc(N)nc2=O)CCC1OC1OC(C)C(N(C)C)C(O)C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@H]1O[C@@H](O[C@H]2CC[C@H](n3ccc(N)nc3=O)O[C@@H]2C)[C@H](O)[C@H](O)[C@H]1N(C)C",
        "std_free_energy": -5.750972270965576,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@H]1O[C@@H](O[C@H]2CC[C@H](n3ccc([NH3+])nc3=O)O[C@@H]2C)[C@H](O)[C@H](O)[C@H]1N(C)C",
        "std_free_energy": -4.126669406890869,
        "relative_population": 0.06884223395112761
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C[C@H]1O[C@@H](O[C@H]2CC[C@H](n3ccc(N)nc3=O)O[C@@H]2C)[C@H](O)[C@H](O)[C@H]1[NH+](C)C",
        "std_free_energy": -6.654066562652588,
        "relative_population": 0.8619649235783908
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]