[
  {
    "molid": "mol20274",
    "smiles": "CCN(CC)Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[n-]c2ccccc23)cc1O",
        "std_free_energy": 0.5934098362922668,
        "relative_population": 0.3757716275327422
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(CC)Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1[O-]",
        "std_free_energy": 0.08587513864040375,
        "relative_population": 0.6242283724672578
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1O",
        "std_free_energy": -6.773082733154297,
        "relative_population": 0.8655336306227676
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1ccc(Nc2c3ccccc3[n+](C)c3c2[nH]c2ccccc23)cc1[O-]",
        "std_free_energy": -4.909867763519287,
        "relative_population": 0.1343074078658434
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]