[
  {
    "molid": "mol4935",
    "smiles": "CCCCNc1ncnc2[nH]ncc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCCNc1ncnc2[nH]ncc12",
        "std_free_energy": -7.387543201446533,
        "relative_population": 1.0
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        "id": "1_1",
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        "smiles": "CCCCNc1[nH+]cnc2[nH]ncc12",
        "std_free_energy": -1.6679092645645142,
        "relative_population": 0.33808196520251876
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCC[NH2+]c1ncnc2[nH]ncc12",
        "std_free_energy": -1.3321062326431274,
        "relative_population": 0.24164877640136076
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCCNc1nc[nH+]c2[nH]ncc12",
        "std_free_energy": -1.4950658082962036,
        "relative_population": 0.2844179781993133
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      {
        "id": "1_4",
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        "smiles": "CCCCNc1ncnc2[nH][nH+]cc12",
        "std_free_energy": -0.7561816573143005,
        "relative_population": 0.13585128019680726
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      {
        "id": "-1_1",
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        "smiles": "CCCCNc1ncnc2[n-]ncc12",
        "std_free_energy": 3.4099884033203125,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 11.21,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.6700001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.67000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]