[
  {
    "molid": "mol33992",
    "smiles": "CCN(CC)CCCNc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCCNc1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12",
        "std_free_energy": -8.807147026062012,
        "relative_population": 0.49421208196582916
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12",
        "std_free_energy": -7.851285934448242,
        "relative_population": 0.19001512023242847
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCC[NH2+]c1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12",
        "std_free_energy": -8.35920524597168,
        "relative_population": 0.3157727978017424
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12",
        "std_free_energy": -10.68879508972168,
        "relative_population": 0.7856453997042995
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3[nH]c4ccc(OC)cc4c3c(C)c12",
        "std_free_energy": -9.389314651489258,
        "relative_population": 0.21422462348500784
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.30000019073486,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]