[
  {
    "molid": "mol5858",
    "smiles": "CCN(CC)CCNCCN(CC)CC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCNCCN(CC)CC",
        "std_free_energy": -0.6869511008262634,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH2+]CCN(CC)CC",
        "std_free_energy": -7.576329708099365,
        "relative_population": 0.48548796183811993
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCNCC[NH+](CC)CC",
        "std_free_energy": -7.63439416885376,
        "relative_population": 0.5145120381618801
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNCC[NH+](CC)CC",
        "std_free_energy": -13.907990455627441,
        "relative_population": 0.9979652168895411
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC[NH+](CC)CC[NH2+]CC[NH+](CC)CC",
        "std_free_energy": -9.183332443237305,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.73,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.56,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.59,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]