[
  {
    "molid": "mol18796",
    "smiles": "NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12",
        "std_free_energy": -2.5438268184661865,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=N[C@](c2cc[nH+]cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12",
        "std_free_energy": -7.138833522796631,
        "relative_population": 0.06106636632639436
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=[NH+][C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN21",
        "std_free_energy": -9.011829376220703,
        "relative_population": 0.39740547169134255
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NC1=N[C@](c2ccncc2)(c2cccc(-c3cncnc3)c2)C2=[NH+]CCCN12",
        "std_free_energy": -9.224955558776855,
        "relative_population": 0.4918054843491275
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]