[
  {
    "molid": "mol5859",
    "smiles": "CCNCCN(CC)CCNCC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNCCN(CC)CCNCC",
        "std_free_energy": 1.553592324256897,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNCC[NH+](CC)CCNCC",
        "std_free_energy": -7.049676895141602,
        "relative_population": 0.375152895976015
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNCCN(CC)CC[NH2+]CC",
        "std_free_energy": -7.559850215911865,
        "relative_population": 0.624847104023985
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH2+]CCN(CC)CC[NH2+]CC",
        "std_free_energy": -14.808520317077637,
        "relative_population": 0.9962822320080368
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CC[NH2+]CC[NH+](CC)CC[NH2+]CC",
        "std_free_energy": -9.146087646484375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.64,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]