[
  {
    "molid": "mol4857",
    "smiles": "O=C(O)c1nc2ncncc2[nH]1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)c1nc2ncncc2[nH]1",
        "std_free_energy": -3.9893951416015625,
        "relative_population": 0.9943873326155974
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        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)c1nc2[nH+]cncc2[nH]1",
        "std_free_energy": 8.491008758544922,
        "relative_population": 0.3178528884468138
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        "id": "1_4",
        "charge": 1,
        "smiles": "O=C(O)c1nc2nc[nH+]cc2[nH]1",
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        "id": "1_6",
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        "smiles": "O=C(O)c1[nH]c2cncnc2[nH+]1",
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        "id": "2_1",
        "charge": 2,
        "smiles": "O=C(O)c1[nH]c2cnc[nH+]c2[nH+]1",
        "std_free_energy": 18.446317672729492,
        "relative_population": 0.22902531861597558
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        "id": "2_2",
        "charge": 2,
        "smiles": "O=C(O)c1nc2[nH+]c[nH+]cc2[nH]1",
        "std_free_energy": 17.879066467285156,
        "relative_population": 0.40386625231742107
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=C(O)c1[nH]c2c[nH+]cnc2[nH+]1",
        "std_free_energy": 18.934955596923828,
        "relative_population": 0.14049819404096525
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "O=C([O-])c1[nH]c2c[nH+]c[nH+]c2[nH+]1",
        "std_free_energy": 18.456918716430664,
        "relative_population": 0.22661023502563804
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      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])c1nc2ncncc2[n-]1",
        "std_free_energy": -4.526366233825684,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1nc2ncncc2[nH]1",
        "std_free_energy": -10.540053367614746,
        "relative_population": 0.9785249051695435
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    ],
    "macro_pka_values": [
      {
        "pka_value": 2.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 0.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.41,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]