[
  {
    "molid": "mol15350",
    "smiles": "OC[C@@H]1O[C@H](n2ccc3c2ncn2ccnc32)[C@@H](O)[C@H]1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "OC[C@@H]1O[C@H](n2ccc3c2ncn2ccnc32)[C@@H](O)[C@H]1O",
        "std_free_energy": -6.11256742477417,
        "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": -2.7051427364349365,
        "relative_population": 0.2417320688995124
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "OC[C@@H]1O[C@H](n2ccc3c2ncn2cc[nH+]c32)[C@@H](O)[C@H]1O",
        "std_free_energy": -3.8483495712280273,
        "relative_population": 0.7582679311004876
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]