[
  {
    "molid": "mol4994",
    "smiles": "CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": 0.48990607261657715,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -8.99135684967041,
        "relative_population": 0.7266495371978648
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -6.8115553855896,
        "relative_population": 0.08215788559627521
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -7.656193733215332,
        "relative_population": 0.19119257720586003
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc12",
        "std_free_energy": -12.43555736541748,
        "relative_population": 0.4205935485454229
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCCCCC[NH2+]c1c2ccc(Cl)cc2nc2ccc(OC)cc12",
        "std_free_energy": -12.755894660949707,
        "relative_population": 0.5794064514545728
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.17,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.19,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.12,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 8.1899995803833,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.17000007629395,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]