[
  {
    "molid": "mol16493",
    "smiles": "COc1cc2nc(N3CCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc2nc(N3CCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -2.174018621444702,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc2[nH+]c(N3CCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -7.6658172607421875,
        "relative_population": 0.1980422086427953
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCN(C)CC3)cc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -7.847466468811035,
        "relative_population": 0.2374909199628418
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc2nc([NH+]3CCN(C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -7.237907409667969,
        "relative_population": 0.12909780970962995
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CCN(C)CC3)cc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -8.167917251586914,
        "relative_population": 0.3272028038070473
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COc1cc2nc(N3CC[NH+](C)CC3)cc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -7.061006546020508,
        "relative_population": 0.10816625787768572
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]