[
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    "molid": "mol16490",
    "smiles": "c1ccc(CN2CCC(Nc3nc(N4CCCCC4)nc4ccccc34)CC2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "c1ccc(CN2CCC([NH2+]c3nc(N4CCCCC4)nc4ccccc34)CC2)cc1",
        "std_free_energy": -7.131478786468506,
        "relative_population": 0.18179975585800204
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        "smiles": "c1ccc(CN2CCC(Nc3nc(N4CCCCC4)[nH+]c4ccccc34)CC2)cc1",
        "std_free_energy": -6.518934726715088,
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        "smiles": "c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)nc4ccccc34)CC2)cc1",
        "std_free_energy": -8.128849029541016,
        "relative_population": 0.49288509896529337
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        "id": "1_4",
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        "smiles": "c1ccc(CN2CCC(Nc3[nH+]c(N4CCCCC4)nc4ccccc34)CC2)cc1",
        "std_free_energy": -6.044990539550781,
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        "smiles": "c1ccc(CN2CCC(Nc3nc([NH+]4CCCCC4)nc4ccccc34)CC2)cc1",
        "std_free_energy": -7.037217617034912,
        "relative_population": 0.16544596886415808
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        "id": "2_6",
        "charge": 2,
        "smiles": "c1ccc(C[NH+]2CCC(Nc3nc([NH+]4CCCCC4)nc4ccccc34)CC2)cc1",
        "std_free_energy": -7.644836902618408,
        "relative_population": 0.18820028569012348
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      {
        "id": "2_8",
        "charge": 2,
        "smiles": "c1ccc(C[NH+]2CCC(Nc3nc(N4CCCCC4)[nH+]c4ccccc34)CC2)cc1",
        "std_free_energy": -8.63330078125,
        "relative_population": 0.5057136620286813
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      {
        "id": "2_9",
        "charge": 2,
        "smiles": "c1ccc(C[NH+]2CCC([NH2+]c3nc(N4CCCCC4)nc4ccccc34)CC2)cc1",
        "std_free_energy": -8.030959129333496,
        "relative_population": 0.2768923969015873
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]