[
  {
    "molid": "mol15663",
    "smiles": "O=C(O)[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@@H](O)[C@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1O[C@H](Oc2ccc3ccc[nH+]c3c2)[C@@H](O)[C@H](O)[C@H]1O",
        "std_free_energy": -7.283425331115723,
        "relative_population": 0.9818283265997403
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@@H]1O[C@H](Oc2ccc3ccc[nH+]c3c2)[C@@H](O)[C@H](O)[C@H]1O",
        "std_free_energy": 2.7435200214385986,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1O[C@H](Oc2ccc3cccnc3c2)[C@@H](O)[C@H](O)[C@H]1O",
        "std_free_energy": -9.797239303588867,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.32,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]