[
  {
    "molid": "mol14728",
    "smiles": "CN(C)CCCNc1ccnc2cc([N+](=O)[O-])ccc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -7.231456756591797,
        "relative_population": 0.21758578236379664
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCCNc1ccnc2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -8.065238952636719,
        "relative_population": 0.5008844173069142
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -7.489101886749268,
        "relative_population": 0.28152980032928915
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCCNc1cc[nH+]c2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -9.22106647491455,
        "relative_population": 0.743339258772852
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CCC[NH2+]c1ccnc2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -8.157669067382812,
        "relative_population": 0.25666074119653015
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.77,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.76999998092651,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]