[
  {
    "molid": "mol16468",
    "smiles": "COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC",
    "microspecies": [
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "COc1cc2[nH+]c(N3CCN(C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -7.690835952758789,
        "relative_population": 0.07998272423301227
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      {
        "id": "2_5",
        "charge": 2,
        "smiles": "COc1cc2nc(N3CCN(C)CC3)nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -8.062320709228516,
        "relative_population": 0.11596581167617619
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "COc1cc2nc([NH+]3CCN(C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -8.324971199035645,
        "relative_population": 0.150798711414922
      },
      {
        "id": "2_12",
        "charge": 2,
        "smiles": "COc1cc2nc(N3CC[NH+](C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -9.519744873046875,
        "relative_population": 0.49805951830633116
      },
      {
        "id": "2_15",
        "charge": 2,
        "smiles": "COc1cc2nc(N3CC[NH+](C)CC3)nc([NH2+]C3CCN(Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -7.589000225067139,
        "relative_population": 0.07223862943716167
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "COc1cc2[nH+]c(N3CC[NH+](C)CC3)nc(NC3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -8.119598388671875,
        "relative_population": 0.39555126729240775
      },
      {
        "id": "3_14",
        "charge": 3,
        "smiles": "COc1cc2nc(N3CC[NH+](C)CC3)nc([NH2+]C3CC[NH+](Cc4ccccc4)CC3)c2cc1OC",
        "std_free_energy": -8.439027786254883,
        "relative_population": 0.5444138998755992
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.6,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]