[
  {
    "molid": "mol12276",
    "smiles": "CN1CCCCC1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c([O-])ccc3ccc(O)cc23)nc1",
        "std_free_energy": -4.6049394607543945,
        "relative_population": 0.37699204498225025
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        "id": "0_5",
        "charge": 0,
        "smiles": "CN1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1",
        "std_free_energy": -4.237977981567383,
        "relative_population": 0.261193786071915
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        "id": "0_12",
        "charge": 0,
        "smiles": "C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc([O-])cc23)nc1",
        "std_free_energy": -4.530918598175049,
        "relative_population": 0.35009453702711046
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      {
        "id": "1_12",
        "charge": 1,
        "smiles": "C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)nc1",
        "std_free_energy": -8.234567642211914,
        "relative_population": 0.9939487775571161
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        "id": "2_3",
        "charge": 2,
        "smiles": "C[NH+]1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc(O)cc23)[nH+]c1",
        "std_free_energy": 3.861421823501587,
        "relative_population": 0.26414279129875956
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      {
        "id": "2_10",
        "charge": 2,
        "smiles": "CN1CCCC[C@@H]1c1ccc([NH+]=[NH+]c2c(O)ccc3ccc(O)cc23)nc1",
        "std_free_energy": 4.709096908569336,
        "relative_population": 0.11316135810423719
      },
      {
        "id": "2_13",
        "charge": 2,
        "smiles": "C[NH+]1CCCC[C@@H]1c1ccc([NH+]=Nc2c(O)ccc3ccc(O)cc23)nc1",
        "std_free_energy": 3.1669576168060303,
        "relative_population": 0.5289818068890241
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      {
        "id": "2_15",
        "charge": 2,
        "smiles": "C[NH+]1CCCC[C@@H]1c1ccc(N=[NH+]c2c(O)ccc3ccc(O)cc23)nc1",
        "std_free_energy": 5.383800983428955,
        "relative_population": 0.05763388483560375
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN1CCCC[C@@H]1c1ccc(N=Nc2c(O)ccc3ccc([O-])cc23)nc1",
        "std_free_energy": 0.5795819759368896,
        "relative_population": 0.6083971144388244
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      {
        "id": "-1_6",
        "charge": -1,
        "smiles": "CN1CCCC[C@@H]1c1ccc(N=Nc2c([O-])ccc3ccc(O)cc23)nc1",
        "std_free_energy": 1.0965269804000854,
        "relative_population": 0.362811281369287
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.88,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.69,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]