[
  {
    "molid": "mol15076",
    "smiles": "Cc1cc(C)c2nccc(NCCCN(C)C)c2c1[N+](=O)[O-]",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)c2[nH+]ccc(NCCCN(C)C)c2c1[N+](=O)[O-]",
        "std_free_energy": -6.9056596755981445,
        "relative_population": 0.15655628817943484
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)c2nccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]",
        "std_free_energy": -8.162351608276367,
        "relative_population": 0.5501041076064522
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C)c2nccc([NH2+]CCCN(C)C)c2c1[N+](=O)[O-]",
        "std_free_energy": -7.533575057983398,
        "relative_population": 0.29333960421411287
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(C)c2nccc([NH2+]CCC[NH+](C)C)c2c1[N+](=O)[O-]",
        "std_free_energy": -7.415553569793701,
        "relative_population": 0.3597608132179275
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc(C)c2[nH+]ccc(NCCC[NH+](C)C)c2c1[N+](=O)[O-]",
        "std_free_energy": -7.991955757141113,
        "relative_population": 0.6402390295212108
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.37,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.3699999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.36999988555908,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]