[
  {
    "molid": "mol21234",
    "smiles": "Cc1cc(C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1",
        "std_free_energy": -6.587712287902832,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C#N)cc(C)c1[NH2+]c1ccnc(Nc2ccc(C#N)cc2)n1",
        "std_free_energy": -0.04093196243047714,
        "relative_population": 0.17588989022803658
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C#N)cc(C)c1Nc1ccnc([NH2+]c2ccc(C#N)cc2)n1",
        "std_free_energy": -0.06705912947654724,
        "relative_population": 0.1805459547995007
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C#N)cc(C)c1Nc1cc[nH+]c(Nc2ccc(C#N)cc2)n1",
        "std_free_energy": -0.8254228234291077,
        "relative_population": 0.3854259308032195
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)[nH+]1",
        "std_free_energy": -0.4245689809322357,
        "relative_population": 0.2581382241692431
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]