[
  {
    "molid": "mol18059",
    "smiles": "CCN1CCCC(NCc2c3ccccc3c(CNC3CCCN(CC)C3)c3ccccc23)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN1CCC[C@@H](NCc2c3ccccc3c(CN[C@@H]3CCCN(CC)C3)c3ccccc23)C1",
        "std_free_energy": 0.014354385435581207,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN1CCC[C@@H](NCc2c3ccccc3c(CN[C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1",
        "std_free_energy": -7.087581157684326,
        "relative_population": 0.4764684360914983
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN1CCC[C@@H](NCc2c3ccccc3c(C[NH2+][C@@H]3CCCN(CC)C3)c3ccccc23)C1",
        "std_free_energy": -7.181777000427246,
        "relative_population": 0.5235315639085016
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+]1CCC[C@@H](NCc2c3ccccc3c(CN[C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1",
        "std_free_energy": -11.37161922454834,
        "relative_population": 0.3318856649725023
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCN1CCC[C@@H]([NH2+]Cc2c3ccccc3c(C[NH2+][C@@H]3CCCN(CC)C3)c3ccccc23)C1",
        "std_free_energy": -11.56506061553955,
        "relative_population": 0.4027161285079216
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CCN1CCC[C@@H]([NH2+]Cc2c3ccccc3c(CN[C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1",
        "std_free_energy": -11.141375541687012,
        "relative_population": 0.26363006305373116
      },
      {
        "id": "3_1",
        "charge": 3,
        "smiles": "CCN1CCC[C@@H]([NH2+]Cc2c3ccccc3c(C[NH2+][C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1",
        "std_free_energy": -10.52403450012207,
        "relative_population": 0.8292758089036254
      },
      {
        "id": "3_2",
        "charge": 3,
        "smiles": "CC[NH+]1CCC[C@@H](NCc2c3ccccc3c(C[NH2+][C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1",
        "std_free_energy": -8.943531036376953,
        "relative_population": 0.1707241910963747
      },
      {
        "id": "4_1",
        "charge": 4,
        "smiles": "CC[NH+]1CCC[C@@H]([NH2+]Cc2c3ccccc3c(C[NH2+][C@@H]3CCC[NH+](CC)C3)c3ccccc23)C1",
        "std_free_energy": -7.601618766784668,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.15,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.2,
        "charge_state_pre": 3,
        "charge_state_post": 2,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 4,
        "charge_state_post": 3,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]