[
  {
    "molid": "mol13838",
    "smiles": "OC(c1ccncc1)n1ccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O[C@@H](c1ccncc1)n1ccnc1",
        "std_free_energy": -5.236515998840332,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O[C@@H](c1cc[nH+]cc1)n1ccnc1",
        "std_free_energy": -5.205519676208496,
        "relative_population": 0.13947459561963366
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O[C@@H](c1ccncc1)n1cc[nH+]c1",
        "std_free_energy": -7.025180339813232,
        "relative_population": 0.8605254043803664
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.24,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.2399998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.23999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]