[
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    "molid": "mol18078",
    "smiles": "CN(C)CCCNc1ncnc2cccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCC[NH2+]c1ncnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.975761890411377,
        "relative_population": 0.10796427263879807
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCCNc1ncnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -8.964120864868164,
        "relative_population": 0.788521235811996
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN(C)CCCNc1nc[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.461940765380859,
        "relative_population": 0.06458480965410075
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        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCC[NH2+]c1ncnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -2.618295669555664,
        "relative_population": 0.3521061987649353
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        "id": "2_4",
        "charge": 2,
        "smiles": "C[NH+](C)CCCNc1nc[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -2.9435884952545166,
        "relative_population": 0.4874684921349245
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "C[NH+](C)CCCNc1[nH+]cnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -1.7736165523529053,
        "relative_population": 0.1512983498003505
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    ],
    "macro_pka_values": [
      {
        "pka_value": 4.05,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.05000019073486,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]