[
  {
    "molid": "mol14732",
    "smiles": "CN(C)CCCNc1ccnc2cccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.835400581359863,
        "relative_population": 0.13985999409475963
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -7.413912296295166,
        "relative_population": 0.24942383423740086
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[NH+](C)CCCNc1ccnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -8.309391021728516,
        "relative_population": 0.6107161716678395
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCC[NH2+]c1ccnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -7.430176734924316,
        "relative_population": 0.4176115816223412
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+](C)CCCNc1cc[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -7.762762546539307,
        "relative_population": 0.5823884014368212
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.39,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.3899999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.3899998664856,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]