[
  {
    "molid": "mol4765",
    "smiles": "Oc1ncnc2c1N=CCN2",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Oc1ncnc2c1N=CCN2",
        "std_free_energy": -7.57314395904541,
        "relative_population": 0.9999616307823675
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Oc1ncnc2c1[NH+]=CCN2",
        "std_free_energy": 3.197021007537842,
        "relative_population": 0.11114364455013682
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Oc1ncnc2c1N=CC[NH2+]2",
        "std_free_energy": 1.9108378887176514,
        "relative_population": 0.40222296676677705
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Oc1[nH+]cnc2c1N=CCN2",
        "std_free_energy": 3.05456280708313,
        "relative_population": 0.1281602789884728
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      {
        "id": "1_7",
        "charge": 1,
        "smiles": "Oc1nc[nH+]c2c1N=CCN2",
        "std_free_energy": 2.0260589122772217,
        "relative_population": 0.35844870051394867
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Oc1[nH+]c[nH+]c2c1N=CCN2",
        "std_free_energy": 16.82513999938965,
        "relative_population": 0.06550614323603351
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[O-]c1nc[nH+]c2c1[NH+]=CC[NH2+]2",
        "std_free_energy": 15.046041488647461,
        "relative_population": 0.3880920054061648
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Oc1[nH+]cnc2c1[NH+]=CCN2",
        "std_free_energy": 16.280170440673828,
        "relative_population": 0.1129690047480947
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Oc1ncnc2c1[NH+]=CC[NH2+]2",
        "std_free_energy": 15.635441780090332,
        "relative_population": 0.21525904157194067
      },
      {
        "id": "2_7",
        "charge": 2,
        "smiles": "Oc1nc[nH+]c2c1[NH+]=CCN2",
        "std_free_energy": 15.691290855407715,
        "relative_population": 0.20356656906202536
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[O-]c1ncnc2c1N=CCN2",
        "std_free_energy": -1.0769476890563965,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 12.13,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.32,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]