[
  {
    "molid": "mol34037",
    "smiles": "O[C@@H]1[C@H](O)[C@@H](O)c2ccc3cc4ccc5ccccc5c4nc3c2[C@@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@@H]1[C@H](O)[C@@H](O)c2ccc3cc4ccc5ccccc5c4nc3c2[C@@H]1O",
        "std_free_energy": -6.868653297424316,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[C@@H]1[C@H](O)[C@@H]([OH2+])c2ccc3cc4ccc5ccccc5c4nc3c2[C@@H]1O",
        "std_free_energy": 0.2195252925157547,
        "relative_population": 0.15075944024766422
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O[C@H]1[C@@H]([OH2+])[C@@H](O)c2c(ccc3cc4ccc5ccccc5c4nc23)[C@@H]1O",
        "std_free_energy": 0.149127796292305,
        "relative_population": 0.16175501729821012
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O[C@@H]1[C@H](O)[C@@H](O)c2ccc3cc4ccc5ccccc5c4nc3c2[C@@H]1[OH2+]",
        "std_free_energy": 0.9559115171432495,
        "relative_population": 0.07218983387245666
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O[C@@H]1[C@H](O)[C@@H](O)c2ccc3cc4ccc5ccccc5c4[nH+]c3c2[C@@H]1O",
        "std_free_energy": -0.8741936683654785,
        "relative_population": 0.4500705806719135
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O[C@@H]1[C@H]([OH2+])[C@@H](O)c2ccc3cc4ccc5ccccc5c4nc3c2[C@@H]1O",
        "std_free_energy": 0.12790179252624512,
        "relative_population": 0.16522512790975533
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.45000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]