[
  {
    "molid": "mol16484",
    "smiles": "CN1CCCN(c2nc3c(c(NC4CCN(Cc5ccccc5)CC4)n2)CCC3)CC1",
    "microspecies": [
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+]1CCCN(c2nc3c(c([NH2+]C4CCN(Cc5ccccc5)CC4)n2)CCC3)CC1",
        "std_free_energy": -7.992701530456543,
        "relative_population": 0.0895066214277776
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+]1CCCN(c2nc3c(c(NC4CC[NH+](Cc5ccccc5)CC4)n2)CCC3)CC1",
        "std_free_energy": -9.833462715148926,
        "relative_population": 0.5640110196365679
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CN1CCCN(c2nc3c(c([NH2+]C4CC[NH+](Cc5ccccc5)CC4)n2)CCC3)CC1",
        "std_free_energy": -7.865129470825195,
        "relative_population": 0.07878641199207778
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      {
        "id": "2_7",
        "charge": 2,
        "smiles": "CN1CCC[NH+](c2nc3c(c(NC4CC[NH+](Cc5ccccc5)CC4)n2)CCC3)CC1",
        "std_free_energy": -7.934763431549072,
        "relative_population": 0.08446814711433119
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      {
        "id": "2_13",
        "charge": 2,
        "smiles": "CN1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3c([nH+]2)CCC3)CC1",
        "std_free_energy": -7.981881141662598,
        "relative_population": 0.08854334589061576
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "C[NH+]1CCCN(c2nc(NC3CC[NH+](Cc4ccccc4)CC3)c3c([nH+]2)CCC3)CC1",
        "std_free_energy": -8.820808410644531,
        "relative_population": 0.5795213872263479
      },
      {
        "id": "3_3",
        "charge": 3,
        "smiles": "C[NH+]1CCC[NH+](c2nc3c(c(NC4CC[NH+](Cc5ccccc5)CC4)n2)CCC3)CC1",
        "std_free_energy": -6.46231746673584,
        "relative_population": 0.0548011744083748
      },
      {
        "id": "3_20",
        "charge": 3,
        "smiles": "C[NH+]1CCCN(c2nc3c(c([NH2+]C4CC[NH+](Cc5ccccc5)CC4)n2)CCC3)CC1",
        "std_free_energy": -8.276351928710938,
        "relative_population": 0.336213403059916
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.62,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]