[
  {
    "molid": "mol5873",
    "smiles": "NCCCNCCCNCCCN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCCNCCCNCCCN",
        "std_free_energy": 3.0993452072143555,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCCNCCCNCCC[NH3+]",
        "std_free_energy": -5.750643730163574,
        "relative_population": 0.5226988825400254
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCCNCCC[NH2+]CCCN",
        "std_free_energy": -5.659785747528076,
        "relative_population": 0.47730111745997467
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CCCNCCCNCCC[NH3+]",
        "std_free_energy": -13.888827323913574,
        "relative_population": 0.6385301030641807
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NCCC[NH2+]CCCNCCC[NH3+]",
        "std_free_energy": -13.06587028503418,
        "relative_population": 0.28039849337527784
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "NCCC[NH2+]CCC[NH2+]CCC[NH3+]",
        "std_free_energy": -15.195425987243652,
        "relative_population": 0.17465910622603964
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "[NH3+]CCCNCCC[NH2+]CCC[NH3+]",
        "std_free_energy": -16.74838638305664,
        "relative_population": 0.8253408937739604
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "[NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+]",
        "std_free_energy": -18.995262145996094,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.61,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.98,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.69,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.35,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]