[
  {
    "molid": "mol16924",
    "smiles": "CC(C)CCc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CCc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)ccnc2c1",
        "std_free_energy": -1.5489342212677002,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)CCc1ccc2c([NH2+]CCCNCc3ccc4c(c3)OCO4)ccnc2c1",
        "std_free_energy": -7.395824432373047,
        "relative_population": 0.2762592846693368
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)CCc1ccc2c(NCCC[NH2+]Cc3ccc4c(c3)OCO4)ccnc2c1",
        "std_free_energy": -7.911474704742432,
        "relative_population": 0.4626589318240341
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)CCc1ccc2c(NCCCNCc3ccc4c(c3)OCO4)cc[nH+]c2c1",
        "std_free_energy": -7.33931827545166,
        "relative_population": 0.2610817835066291
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]