[
  {
    "molid": "mol35636",
    "smiles": "CCN(CC)CCCNc1nccc2c(C)c3c(cc12)c1cnccc1n3C",
    "microspecies": [
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCNc1nccc2c(C)c3c(cc12)c1c[nH+]ccc1n3C",
        "std_free_energy": -10.072039604187012,
        "relative_population": 0.3085657784885178
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3c(cc12)c1cnccc1n3C",
        "std_free_energy": -9.542208671569824,
        "relative_population": 0.1816540598714583
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3c(cc12)c1cnccc1n3C",
        "std_free_energy": -10.530680656433105,
        "relative_population": 0.48812723203160496
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "CC[NH+](CC)CCCNc1[nH+]ccc2c(C)c3c(cc12)c1c[nH+]ccc1n3C",
        "std_free_energy": -10.655238151550293,
        "relative_population": 0.9102173699110133
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "CC[NH+](CC)CCC[NH2+]c1nccc2c(C)c3c(cc12)c1c[nH+]ccc1n3C",
        "std_free_energy": -8.33836841583252,
        "relative_population": 0.08973076647628846
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.40000009536743,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]