[
  {
    "molid": "mol1109",
    "smiles": "Oc1ccc(/N=N/c2ccccc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccc(/N=N/c2ccccc2)cc1",
        "std_free_energy": -6.147798538208008,
        "relative_population": 0.9999862366299755
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccc(/[NH+]=N/c2ccccc2)cc1",
        "std_free_energy": 6.328082084655762,
        "relative_population": 0.47327671592733506
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1ccc(/N=[NH+]/c2ccccc2)cc1",
        "std_free_energy": 6.235151290893555,
        "relative_population": 0.51936714123393
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc(/N=N/c2ccccc2)cc1",
        "std_free_energy": -1.8807365894317627,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.44,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.19999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.396666667,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": -0.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]