[
  {
    "molid": "mol21067",
    "smiles": "COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)n3nc(C)cc32)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)n3nc(C)cc32)cc1",
        "std_free_energy": -6.278628349304199,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)n3nc(C)cc32)cc1",
        "std_free_energy": -2.9491066932678223,
        "relative_population": 0.6676525339669671
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)n3[nH+]c(C)cc32)cc1",
        "std_free_energy": -1.0398787260055542,
        "relative_population": 0.09894260279076146
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc([C@@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)n3nc(C)cc32)cc1",
        "std_free_energy": -1.8981133699417114,
        "relative_population": 0.2334048632422713
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]