[
  {
    "molid": "mol15329",
    "smiles": "CN(C)CCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.868065357208252,
        "relative_population": 0.1291525463284946
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -7.7094573974609375,
        "relative_population": 0.29958143256938197
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)CCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -8.354926109313965,
        "relative_population": 0.5712660211021234
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -10.991562843322754,
        "relative_population": 0.8950397546037178
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -8.848236083984375,
        "relative_population": 0.10495601698063903
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.9000001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.90000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]