[
  {
    "molid": "mol5807",
    "smiles": "CC(C)N1CCC(NN)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)N1CCC(NN)CC1",
        "std_free_energy": -1.4974877834320068,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)N1CCC([NH2+]N)CC1",
        "std_free_energy": -6.814077854156494,
        "relative_population": 0.12025414983435807
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)[NH+]1CCC(NN)CC1",
        "std_free_energy": -8.67835807800293,
        "relative_population": 0.7757944819776644
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)N1CCC(N[NH3+])CC1",
        "std_free_energy": -6.668393611907959,
        "relative_population": 0.10395136818797746
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC(C)N1CCC([NH2+][NH3+])CC1",
        "std_free_energy": -5.943037509918213,
        "relative_population": 0.32643888926428805
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(C)[NH+]1CCC(N[NH3+])CC1",
        "std_free_energy": -5.389143943786621,
        "relative_population": 0.18760697121780504
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC(C)[NH+]1CCC([NH2+]N)CC1",
        "std_free_energy": -6.340909004211426,
        "relative_population": 0.48595413951790695
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.6499996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.75,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]