[
  {
    "molid": "mol17097",
    "smiles": "CC1(c2cccc(-c3cccnc3)c2)N=C(N)C(c2ccccc2)=N1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@@]1(c2cccc(-c3cccnc3)c2)N=C(c2ccccc2)C(N)=[NH+]1",
        "std_free_energy": -2.1834115982055664,
        "relative_population": 0.3105302838199883
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@]1(c2cccc(-c3ccc[nH+]c3)c2)N=C(N)C(c2ccccc2)=N1",
        "std_free_energy": -2.370088577270508,
        "relative_population": 0.37426286873798875
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C[C@]1(c2cccc(-c3cccnc3)c2)N=C(N)C(c2ccccc2)=[NH+]1",
        "std_free_energy": -2.198359251022339,
        "relative_population": 0.31520684744202293
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[C@]1(c2cccc(-c3cccnc3)c2)[NH+]=C(N)C(c2ccccc2)=[NH+]1",
        "std_free_energy": 6.420909404754639,
        "relative_population": 0.6411367523818154
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[C@]1(c2cccc(-c3ccc[nH+]c3)c2)N=C(N)C(c2ccccc2)=[NH+]1",
        "std_free_energy": 7.553048133850098,
        "relative_population": 0.20666601731053888
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[C@@]1(c2cccc(-c3ccc[nH+]c3)c2)N=C(c2ccccc2)C(N)=[NH+]1",
        "std_free_energy": 7.858974933624268,
        "relative_population": 0.15219723030764562
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]