[
  {
    "molid": "mol5857",
    "smiles": "CCN(CC)CCN(CC)CCN(CC)CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCN(CC)CCN(CC)CC",
        "std_free_energy": -0.4068257808685303,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH+](CC)CCN(CC)CC",
        "std_free_energy": -7.535698890686035,
        "relative_population": 0.38880633740527654
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCN(CC)CC[NH+](CC)CC",
        "std_free_energy": -7.988031387329102,
        "relative_population": 0.6111936625947235
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCN(CC[NH+](CC)CC)CC[NH+](CC)CC",
        "std_free_energy": -13.587732315063477,
        "relative_population": 0.9971067993023519
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC[NH+](CC)CC[NH+](CC)CC[NH+](CC)CC",
        "std_free_energy": -7.225414276123047,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.68,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.41,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]