[
  {
    "molid": "mol7330",
    "smiles": "O=C1N=C(O)N=C(O)C1(CCN1CCOCC1)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1N=C(O)N=C(O)[C@@]1(CCN1CCOCC1)c1ccccc1",
        "std_free_energy": -4.755977630615234,
        "relative_population": 0.1802998878249782
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C1N=C([O-])N=C(O)[C@@]1(CC[NH+]1CCOCC1)c1ccccc1",
        "std_free_energy": -4.93058443069458,
        "relative_population": 0.21469712373619373
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C1N=C(O)N=C([O-])[C@@]1(CC[NH+]1CCOCC1)c1ccccc1",
        "std_free_energy": -5.966545104980469,
        "relative_population": 0.604976117724817
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C1N=C(O)N=C(O)[C@@]1(CC[NH+]1CCOCC1)c1ccccc1",
        "std_free_energy": -2.611660957336426,
        "relative_population": 0.9225821481280685
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1N=C(O)N=C([O-])[C@@]1(CCN1CCOCC1)c1ccccc1",
        "std_free_energy": -4.804705619812012,
        "relative_population": 0.6498561560148959
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "O=C1N=C([O-])N=C(O)[C@@]1(CCN1CCOCC1)c1ccccc1",
        "std_free_energy": -4.186245441436768,
        "relative_population": 0.35012521988047085
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.57,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.56,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]