[
  {
    "molid": "mol5804",
    "smiles": "CC(C)=NNC1CCN(C)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)=NNC1CCN(C)CC1",
        "std_free_energy": -2.5267333984375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)=[NH+]NC1CCN(C)CC1",
        "std_free_energy": -6.179320335388184,
        "relative_population": 0.08727766792698836
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)=NNC1CC[NH+](C)CC1",
        "std_free_energy": -8.340553283691406,
        "relative_population": 0.7577303397416367
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)=N[NH2+]C1CCN(C)CC1",
        "std_free_energy": -6.753599166870117,
        "relative_population": 0.15499199233137492
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.8999996,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.89999961853027,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]