[
  {
    "molid": "mol6873",
    "smiles": "C1=NNC2(C1)CCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1=NNC2(C1)CCC2",
        "std_free_energy": -5.368953227996826,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1=[NH+]NC2(C1)CCC2",
        "std_free_energy": -0.7601246237754822,
        "relative_population": 0.25268463867907864
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1=N[NH2+]C2(C1)CCC2",
        "std_free_energy": -1.844469666481018,
        "relative_population": 0.7473153613209215
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]