[
  {
    "molid": "mol14625",
    "smiles": "CN(C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.828295707702637,
        "relative_population": 0.1502081116064189
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        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCCNc1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -8.130267143249512,
        "relative_population": 0.5522457678413902
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -7.511843204498291,
        "relative_population": 0.29754612055219093
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCCNc1c2ccccc2[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -7.4113240242004395,
        "relative_population": 0.4054834187788208
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCC[NH2+]c1c2ccccc2nc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -7.793983459472656,
        "relative_population": 0.5945111178819926
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.21,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.1999998,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.19999980926514,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.21000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]