[
  {
    "molid": "mol14733",
    "smiles": "CN(C)CCN(C)c1ccnc2cccc([N+](=O)[O-])c12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(CC[NH+](C)C)c1ccnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -8.209357261657715,
        "relative_population": 0.7891183443517005
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CC[NH+](C)c1ccnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -6.381668567657471,
        "relative_population": 0.12687820473080005
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCN(C)c1cc[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -5.969298839569092,
        "relative_population": 0.08400345091749951
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CC[NH+](C)c1ccnc2cccc([N+](=O)[O-])c12",
        "std_free_energy": -3.346755027770996,
        "relative_population": 0.38185632534234176
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CN(CC[NH+](C)C)c1cc[nH+]c2cccc([N+](=O)[O-])c12",
        "std_free_energy": -3.8278932571411133,
        "relative_population": 0.6178110433201676
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.86,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.8600001,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.8600001335144,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]