[
  {
    "molid": "mol15653",
    "smiles": "c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "c1ccc2c(c1)CNCCCNCc1ccccc1OCCO2",
        "std_free_energy": 0.5591139197349548,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc2c(c1)CNCCC[NH2+]Cc1ccccc1OCCO2",
        "std_free_energy": -7.7387495040893555,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "c1ccc2c(c1)C[NH2+]CCC[NH2+]Cc1ccccc1OCCO2",
        "std_free_energy": -11.640511512756348,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.82,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.8199997,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 7.82,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 7.63000011444092,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]