[
  {
    "molid": "mol16939",
    "smiles": "CC(C)Cc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)Cc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1",
        "std_free_energy": -2.0497217178344727,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)Cc1ccc2c([NH2+]CCCNCc3ccc4c(c3)OCO4)ccnc2c1",
        "std_free_energy": -7.512844562530518,
        "relative_population": 0.28294137394913305
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)Cc1ccc2c(NCCC[NH2+]Cc3ccc4c(c3)OCO4)ccnc2c1",
        "std_free_energy": -7.885585784912109,
        "relative_population": 0.41074843194707455
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)Cc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)cc[nH+]c2c1",
        "std_free_energy": -7.592203140258789,
        "relative_population": 0.30631019410379245
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]