[
  {
    "molid": "mol8020",
    "smiles": "Oc1ccc2nccnc2n1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1ccc2nccnc2n1",
        "std_free_energy": -7.855341911315918,
        "relative_population": 0.9999808981883103
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccc2nccnc2[nH+]1",
        "std_free_energy": 4.106441974639893,
        "relative_population": 0.09252312892434698
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ccc2ncc[nH+]c2n1",
        "std_free_energy": 2.129422187805176,
        "relative_population": 0.6681271117752635
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1ccc2[nH+]ccnc2n1",
        "std_free_energy": 3.1560137271881104,
        "relative_population": 0.2393404231522416
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc2nccnc2n1",
        "std_free_energy": -3.8171160221099854,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.52,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.52000045776367,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -1.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": -1.20000004768372,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]