[
  {
    "molid": "mol26016",
    "smiles": "O=C(O)Cn1nnnc1-c1cccc([N+](=O)[O-])c1",
    "microspecies": [
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "O=C(O)Cn1nnnc1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": -1.6716656684875488,
        "relative_population": 0.9999919102081132
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      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(O)Cn1n[nH+]nc1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 15.908400535583496,
        "relative_population": 0.2268361300061053
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "O=C(O)Cn1nn[nH+]c1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 15.599669456481934,
        "relative_population": 0.3088818809890609
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      {
        "id": "1_6",
        "charge": 1,
        "smiles": "O=C(O)Cn1[nH+]nnc1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 15.233699798583984,
        "relative_population": 0.44538033367260876
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "O=C([O-])Cn1[nH+][nH+][nH+]c1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": 15.106375694274902,
        "relative_population": 0.9832643418409545
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      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])Cn1nnnc1-c1cccc([N+](=O)[O-])c1",
        "std_free_energy": -12.64686107635498,
        "relative_population": 0.9999731464247084
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.04999995231628,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": -4.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]