[
  {
    "molid": "mol4120",
    "smiles": "CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1",
        "std_free_energy": -2.6875534057617188,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)n1",
        "std_free_energy": -9.108362197875977,
        "relative_population": 0.6307587803461843
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1",
        "std_free_energy": -6.774378776550293,
        "relative_population": 0.061126169869671745
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        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1",
        "std_free_energy": -7.031383991241455,
        "relative_population": 0.07903930823195092
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        "id": "1_4",
        "charge": 1,
        "smiles": "CCN(CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1",
        "std_free_energy": -7.157893657684326,
        "relative_population": 0.08969858263039976
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        "id": "1_5",
        "charge": 1,
        "smiles": "CCN(CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1",
        "std_free_energy": -7.5986223220825195,
        "relative_population": 0.13937715892179336
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)CC[NH2+]c1cc(Nc2ccc(Cl)cc2)nc(C)n1",
        "std_free_energy": -4.928659915924072,
        "relative_population": 0.16906621615407708
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)nc(C)[nH+]1",
        "std_free_energy": -5.0160298347473145,
        "relative_population": 0.18450201200011493
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      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1cc(Nc2ccc(Cl)cc2)[nH+]c(C)n1",
        "std_free_energy": -5.4474196434021,
        "relative_population": 0.2840215675131804
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      {
        "id": "2_10",
        "charge": 2,
        "smiles": "CC[NH+](CC)CCNc1cc([NH2+]c2ccc(Cl)cc2)nc(C)n1",
        "std_free_energy": -5.689204692840576,
        "relative_population": 0.36170726579623835
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    ],
    "macro_pka_values": [
      {
        "pka_value": 9.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 9.3000002,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.35,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.42,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      }
    ]
  }
]