[
  {
    "molid": "mol4992",
    "smiles": "CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -1.9290670156478882,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -8.23399543762207,
        "relative_population": 0.5154765868654602
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -7.555545330047607,
        "relative_population": 0.2615542650607287
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -7.395936965942383,
        "relative_population": 0.22296914807381119
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -8.603395462036133,
        "relative_population": 0.10032163363876452
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -10.797051429748535,
        "relative_population": 0.8996783663611803
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.29,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.31,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.30999994277954,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.28999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]