[
  {
    "molid": "mol32517",
    "smiles": "Oc1ccc(N=Nc2ccncc2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Oc1ccc(N=Nc2ccncc2)cc1",
        "std_free_energy": -4.84530782699585,
        "relative_population": 0.9538976550628857
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ccc(N=Nc2cc[nH+]cc2)cc1",
        "std_free_energy": -1.215869665145874,
        "relative_population": 0.7301273893513575
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Oc1ccc(N=[NH+]c2ccncc2)cc1",
        "std_free_energy": 0.7371438145637512,
        "relative_population": 0.10356563281118575
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1ccc([NH+]=Nc2ccncc2)cc1",
        "std_free_energy": 0.2652900218963623,
        "relative_population": 0.16601187763859881
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ccc(N=Nc2ccncc2)cc1",
        "std_free_energy": -2.5025224685668945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.73,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.6500001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.65000009536743,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]