[
  {
    "molid": "mol4993",
    "smiles": "CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": 0.22237247228622437,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -7.715887546539307,
        "relative_population": 0.2011525856821138
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -8.988563537597656,
        "relative_population": 0.7181940117284912
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -6.801984786987305,
        "relative_population": 0.08065340258939509
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -12.445383071899414,
        "relative_population": 0.44013224106059573
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -12.68600845336914,
        "relative_population": 0.5598677589394
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.41,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.21,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.23,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.22999954223633,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.21000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]