[
  {
    "molid": "mol35655",
    "smiles": "CCN(CC)c1ccc2nc3c(cc(N)c4cc(C(=O)c5ccc6ccccc6c5)ccc43)[o+]c2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)c1ccc2nc3c(cc(N)c4cc(C(=O)c5ccc6ccccc6c5)ccc43)[o+]c2c1",
        "std_free_energy": -1.764145851135254,
        "relative_population": 1.0
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCN(CC)c1ccc2[nH+]c3c(cc(N)c4cc(C(=O)c5ccc6ccccc6c5)ccc43)[o+]c2c1",
        "std_free_energy": 6.129613876342773,
        "relative_population": 0.39014331055033086
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)c1ccc2nc3c(cc(N)c4cc(C(=O)c5ccc6ccccc6c5)ccc43)[o+]c2c1",
        "std_free_energy": 5.748523712158203,
        "relative_population": 0.5711228290874205
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.40000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]