[
  {
    "molid": "mol15661",
    "smiles": "O=C(O)[C@@H]1O[C@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])[C@@H]1O[C@H](Oc2cccc3ccc[nH+]c23)[C@@H](O)[C@H](O)[C@H]1O",
        "std_free_energy": -5.867714881896973,
        "relative_population": 0.8831134324619638
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)[C@@H]1O[C@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O",
        "std_free_energy": -3.8454651832580566,
        "relative_population": 0.11688656753803608
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)[C@@H]1O[C@H](Oc2cccc3ccc[nH+]c23)[C@@H](O)[C@H](O)[C@H]1O",
        "std_free_energy": 3.6952362060546875,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])[C@@H]1O[C@H](Oc2cccc3cccnc23)[C@@H](O)[C@H](O)[C@H]1O",
        "std_free_energy": -10.388586044311523,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.01,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]