[
  {
    "molid": "mol4991",
    "smiles": "CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -0.04838167876005173,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -7.536349296569824,
        "relative_population": 0.2662860279946999
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -8.347535133361816,
        "relative_population": 0.5992967359868019
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -6.852726936340332,
        "relative_population": 0.13441723601849823
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -11.437765121459961,
        "relative_population": 0.49942803407821806
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -11.44005298614502,
        "relative_population": 0.5005719659217714
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.99,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.98999977111816,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.96000003814697,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]