[
  {
    "molid": "mol6871",
    "smiles": "C1=NNC2(C1)CCCC2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C1=NNC2(C1)CCCC2",
        "std_free_energy": -5.175023078918457,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C1=[NH+]NC2(C1)CCCC2",
        "std_free_energy": -0.43275362253189087,
        "relative_population": 0.1909030547551128
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C1=N[NH2+]C2(C1)CCCC2",
        "std_free_energy": -1.8769066333770752,
        "relative_population": 0.8090969452448873
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.16,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]