[
  {
    "molid": "mol32619",
    "smiles": "OCC1OC(n2ccc3c2ncn2ccnc32)C(O)C1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC[C@H]1O[C@H](n2ccc3c2ncn2ccnc32)[C@@H](O)[C@H]1O",
        "std_free_energy": -6.106412887573242,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@H](n2ccc3c2[nH+]cn2ccnc32)[C@@H](O)[C@H]1O",
        "std_free_energy": -2.607452869415283,
        "relative_population": 0.18450278999131733
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@H](n2ccc3c2ncn2cc[nH+]c32)[C@@H](O)[C@H]1O",
        "std_free_energy": -3.806865692138672,
        "relative_population": 0.6122112532470012
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "OC[C@H]1O[C@H](n2ccc3c2ncn2ccnc32)[C@@H]([OH2+])[C@H]1O",
        "std_free_energy": -2.0286543369293213,
        "relative_population": 0.10342700030403683
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O[C@@H]1[C@H](O)[C@@H](n2ccc3c2ncn2ccnc32)O[C@@H]1C[OH2+]",
        "std_free_energy": -1.546804666519165,
        "relative_population": 0.063880642573907
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4899998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]