[
  {
    "molid": "mol20701",
    "smiles": "NC1=NC(c2ccccc2)(c2ccccc2)C2=NCCCN12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=NC(c2ccccc2)(c2ccccc2)C2=[NH+]CCCN12",
        "std_free_energy": -8.931857109069824,
        "relative_population": 0.4942739129166565
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=[NH+]C(c2ccccc2)(c2ccccc2)C2=NCCCN21",
        "std_free_energy": -8.95476245880127,
        "relative_population": 0.5057260870833434
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC1=[NH+]C(c2ccccc2)(c2ccccc2)C2=[NH+]CCCN12",
        "std_free_energy": -2.033632755279541,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]