[
  {
    "molid": "mol3140",
    "smiles": "CCN(C)CCOCCN(CC)CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(C)CCOCCN(CC)CC",
        "std_free_energy": 0.12388589978218079,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(C)CCOCC[NH+](CC)CC",
        "std_free_energy": -8.093507766723633,
        "relative_population": 0.5795707531958412
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCOCC[NH+](C)CC",
        "std_free_energy": -7.772496223449707,
        "relative_population": 0.42042924680415894
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](C)CCOCC[NH+](CC)CC",
        "std_free_energy": -12.842977523803711,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.12,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.46,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.76,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]