[
  {
    "molid": "mol5002",
    "smiles": "CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -0.4776877462863922,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -7.470198631286621,
        "relative_population": 0.26691834908039774
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -8.262223243713379,
        "relative_population": 0.5893188717663227
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -6.8514204025268555,
        "relative_population": 0.14376277915327956
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -10.627941131591797,
        "relative_population": 0.38960889863210163
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -11.076897621154785,
        "relative_population": 0.6103911013678475
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.78,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.79,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.78999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.78000020980835,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]