[
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    "molid": "mol15603",
    "smiles": "CN(C)CCCNc1c2ccccc2nc2c(N(C)C)ccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCCNc1c2ccccc2[nH+]c2c(N(C)C)ccc([N+](=O)[O-])c12",
        "std_free_energy": -7.2605109214782715,
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        "smiles": "CN(C)CCCNc1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12",
        "std_free_energy": -6.83458948135376,
        "relative_population": 0.09426327528909202
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        "id": "1_3",
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        "smiles": "CN(C)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3nc12",
        "std_free_energy": -8.51382827758789,
        "relative_population": 0.5053900283355732
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        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)CCC[NH2+]c1c2ccccc2nc2c(N(C)C)ccc([N+](=O)[O-])c12",
        "std_free_energy": -7.8337907791137695,
        "relative_population": 0.2560295752285189
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        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCCNc1c2ccccc2nc2c([NH+](C)C)ccc([N+](=O)[O-])c12",
        "std_free_energy": -7.2642059326171875,
        "relative_population": 0.1308478065260009
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CN(C)c1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)c3ccccc3[nH+]c12",
        "std_free_energy": -8.196249008178711,
        "relative_population": 0.3323132144266847
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CN(C)c1ccc([N+](=O)[O-])c2c([NH2+]CCC[NH+](C)C)c3ccccc3nc12",
        "std_free_energy": -8.674914360046387,
        "relative_population": 0.5363265941701683
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.47,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.4699998,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.46999979019165,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]