[
  {
    "molid": "mol17092",
    "smiles": "COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)C(C(C)C)=N2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)C(C(C)C)=N2)cc1",
        "std_free_energy": -7.056227684020996,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)C(C(C)C)=[NH+]2)cc1",
        "std_free_energy": -1.142248511314392,
        "relative_population": 0.5057359094861905
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc([C@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)C(C(C)C)=N2)cc1",
        "std_free_energy": -0.437374085187912,
        "relative_population": 0.2499198306171696
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C(C)C)C(N)=[NH+]2)cc1",
        "std_free_energy": -0.41481202840805054,
        "relative_population": 0.24434425989663988
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]