[
  {
    "molid": "mol14421",
    "smiles": "CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)nc2ccccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)nc2ccccc21",
        "std_free_energy": -3.422532081604004,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOCCn1c(CN2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21",
        "std_free_energy": -8.619660377502441,
        "relative_population": 0.623687009813372
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOCCn1c(CN2CCCN(CCCCn3cccn3)CC2)[nH+]c2ccccc21",
        "std_free_energy": -6.579433441162109,
        "relative_population": 0.08107881605991622
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOCCn1c(C[NH+]2CCCN(CCCCn3cccn3)CC2)nc2ccccc21",
        "std_free_energy": -7.799826622009277,
        "relative_population": 0.2747371713752899
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCOCCn1c(C[NH+]2CCC[NH+](CCCCn3cccn3)CC2)nc2ccccc21",
        "std_free_energy": -3.5206382274627686,
        "relative_population": 0.12014984956128452
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCOCCn1c(CN2CCC[NH+](CCCCn3cccn3)CC2)[nH+]c2ccccc21",
        "std_free_energy": -5.436270236968994,
        "relative_population": 0.8159652102821401
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "CCOCCn1c(CN2CCC[NH+](CCCCn3ccc[nH+]3)CC2)nc2ccccc21",
        "std_free_energy": -2.7564408779144287,
        "relative_population": 0.055954695844695236
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 9.1999998,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.90000009536743,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]