[
  {
    "molid": "mol5955",
    "smiles": "C1CCC(NCCNC2CCCC2)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CCC(NCCNC2CCCC2)C1",
        "std_free_energy": 0.23106393218040466,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CCC(NCC[NH2+]C2CCCC2)C1",
        "std_free_energy": -7.910208225250244,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1CCC([NH2+]CC[NH2+]C2CCCC2)C1",
        "std_free_energy": -9.65713119506836,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.36,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.37,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]