[
  {
    "molid": "mol17560",
    "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(N)c3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN(C)CCNC(=O)c1cccc2c([NH3+])c3cccc(N)c3nc12",
        "std_free_energy": -8.06369400024414,
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        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(N)c3nc12",
        "std_free_energy": -8.470575332641602,
        "relative_population": 0.4147823730623068
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        "id": "1_3",
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        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc(N)c3[nH+]c12",
        "std_free_energy": -7.57565975189209,
        "relative_population": 0.16949753766667675
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        "id": "1_4",
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        "smiles": "CN(C)CCNC(=O)c1cccc2c(N)c3cccc([NH3+])c3nc12",
        "std_free_energy": -7.381529808044434,
        "relative_population": 0.1395898466328874
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        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc([NH3+])c3nc12",
        "std_free_energy": -7.908713340759277,
        "relative_population": 0.07515825098687072
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      {
        "id": "2_4",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c([NH3+])c3cccc(N)c3nc12",
        "std_free_energy": -8.968037605285645,
        "relative_population": 0.21678805436816628
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      {
        "id": "2_6",
        "charge": 2,
        "smiles": "C[NH+](C)CCNC(=O)c1cccc2c(N)c3cccc(N)c3[nH+]c12",
        "std_free_energy": -10.151603698730469,
        "relative_population": 0.7080298555881382
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.41,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]