[
  {
    "molid": "mol5001",
    "smiles": "CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": 0.374986469745636,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -6.9542365074157715,
        "relative_population": 0.13357906354824844
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -8.482184410095215,
        "relative_population": 0.6156271113555193
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -7.584174156188965,
        "relative_population": 0.2507938250962323
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -12.28914737701416,
        "relative_population": 0.5009610641087745
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -12.285303115844727,
        "relative_population": 0.4990389358912131
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.06,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.09,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.09000015258789,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.0600004196167,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]