[
  {
    "molid": "mol14994",
    "smiles": "CN(C)CCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.661233425140381,
        "relative_population": 0.0969684895384006
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCCCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -8.493831634521484,
        "relative_population": 0.6060632084419674
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -7.780472755432129,
        "relative_population": 0.296968302019632
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCCCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -11.273845672607422,
        "relative_population": 0.8935260243724467
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCCCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -9.146562576293945,
        "relative_population": 0.10647309926559316
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.4000001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.40000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]