[
  {
    "molid": "mol37337",
    "smiles": "O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])[C@H]1O[C@@H](Oc2ccc3[nH+]cccc3c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "std_free_energy": -6.524635314941406,
        "relative_population": 0.9593949452086992
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "OC(=[OH+])[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "std_free_energy": 4.480001926422119,
        "relative_population": 0.11898489763256087
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(O)[C@H]1O[C@@H](Oc2ccc3[nH+]cccc3c2)[C@H](O)[C@@H](O)[C@@H]1O",
        "std_free_energy": 3.2927908897399902,
        "relative_population": 0.3900237407890648
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H]([OH2+])[C@@H]1O",
        "std_free_energy": 4.075784683227539,
        "relative_population": 0.1782547697320583
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H](O)[C@@H](O)[C@@H]1[OH2+]",
        "std_free_energy": 4.040107250213623,
        "relative_population": 0.18472925203803722
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=C(O)[C@H]1O[C@@H](Oc2ccc3ncccc3c2)[C@H]([OH2+])[C@@H](O)[C@@H]1O",
        "std_free_energy": 4.4069108963012695,
        "relative_population": 0.12800733980827889
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]