[
  {
    "molid": "mol564",
    "smiles": "CC1=N[C@](c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)N=C1N",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=N[C@](c2cccc(-c3c[nH+]cc(Cl)c3)c2)(C2CC2)N=C1N",
        "std_free_energy": -0.06386495381593704,
        "relative_population": 0.25385302551099165
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=[NH+][C@](c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)N=C1N",
        "std_free_energy": -0.5445823073387146,
        "relative_population": 0.41053977299410627
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=N[C@](c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)[NH+]=C1N",
        "std_free_energy": -0.34305092692375183,
        "relative_population": 0.3356072014949022
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1=[NH+][C@](c2cccc(-c3c[nH+]cc(Cl)c3)c2)(C2CC2)N=C1N",
        "std_free_energy": 10.845968246459961,
        "relative_population": 0.06908945134328436
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC1=N[C@](c2cccc(-c3c[nH+]cc(Cl)c3)c2)(C2CC2)[NH+]=C1N",
        "std_free_energy": 10.378067016601562,
        "relative_population": 0.11031096049075281
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC1=[NH+][C@](c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)[NH+]=C1N",
        "std_free_energy": 8.37133502960205,
        "relative_population": 0.8205995881659629
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.04,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Hunt"
      }
    ]
  }
]