[
  {
    "molid": "mol5855",
    "smiles": "C1CCC(NCCNCCNC2CCCCC2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1CCC(NCCNCCNC2CCCCC2)CC1",
        "std_free_energy": 0.3067018389701843,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1CCC(NCC[NH2+]CCNC2CCCCC2)CC1",
        "std_free_energy": -7.7173895835876465,
        "relative_population": 0.3237983108901307
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1CCC(NCCNCC[NH2+]C2CCCCC2)CC1",
        "std_free_energy": -8.453760147094727,
        "relative_population": 0.6762016891098693
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C1CCC([NH2+]CCNCC[NH2+]C2CCCCC2)CC1",
        "std_free_energy": -14.014049530029297,
        "relative_population": 0.99460620294137
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "C1CCC([NH2+]CC[NH2+]CC[NH2+]C2CCCCC2)CC1",
        "std_free_energy": -9.910501480102539,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.4,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]