[
  {
    "molid": "mol35445",
    "smiles": "CCCNCc1ccc2ccc3ccc(CNCCC)nc3c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCNCc1ccc2ccc3ccc(CNCCC)nc3c2n1",
        "std_free_energy": -0.22882089018821716,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCNCc1ccc2ccc3ccc(CNCCC)[nH+]c3c2n1",
        "std_free_energy": -5.4254655838012695,
        "relative_population": 0.10394867573579254
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCNCc1ccc2ccc3ccc(C[NH2+]CCC)nc3c2n1",
        "std_free_energy": -7.57956600189209,
        "relative_population": 0.8960513242642074
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.81999969482422,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]