[
  {
    "molid": "mol8026",
    "smiles": "Oc1cnc2ccncc2n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Oc1cnc2ccncc2n1",
        "std_free_energy": -7.550884246826172,
        "relative_population": 0.9971663813707737
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1cnc2cc[nH+]cc2n1",
        "std_free_energy": 2.378469944000244,
        "relative_population": 0.7153046636670066
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Oc1cnc2ccncc2[nH+]1",
        "std_free_energy": 3.8281455039978027,
        "relative_population": 0.16784366739829995
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Oc1c[nH+]c2ccncc2n1",
        "std_free_energy": 4.190667152404785,
        "relative_population": 0.11680563879276482
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1cnc2ccncc2n1",
        "std_free_energy": -4.378321170806885,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.33,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.49,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.78000020980835,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.19999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.32999992370606,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.48999977111816,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]