[
  {
    "molid": "mol17088",
    "smiles": "COc1c(C)cc(C2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C",
        "std_free_energy": -7.219427108764648,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)C(C)=[NH+]2)cc1C",
        "std_free_energy": -0.8928853273391724,
        "relative_population": 0.4483282739239143
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1c(C)cc([C@@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(C)C(N)=N2)cc1C",
        "std_free_energy": -0.2887302041053772,
        "relative_population": 0.2450275357736717
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=[NH+]2)cc1C",
        "std_free_energy": -0.5130476951599121,
        "relative_population": 0.306644190302414
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]