[
  {
    "molid": "mol1429",
    "smiles": "Oc1ccc2ncncc2c1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Oc1ccc2ncncc2c1",
        "std_free_energy": -6.6959638595581055,
        "relative_population": 0.9992160149073381
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1ccc2[nH+]cncc2c1",
        "std_free_energy": 1.224840521812439,
        "relative_population": 0.6894278308217234
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ccc2nc[nH+]cc2c1",
        "std_free_energy": 2.0223944187164307,
        "relative_population": 0.3105385741399762
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc2ncncc2c1",
        "std_free_energy": -2.6840944290161133,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.19,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.1899996,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.1899995803833,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.21000003814697,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.1199999,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.11999988555908,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.09999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]