[
  {
    "molid": "mol19947",
    "smiles": "Nc1nc(NC2CCCC2)cc(C2CCNCC2)n1",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(NC2CCCC2)cc(C2CC[NH2+]CC2)n1",
        "std_free_energy": -9.279431343078613,
        "relative_population": 0.8489975880031886
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        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1nc(NC2CCCC2)cc(C2CCNCC2)[nH+]1",
        "std_free_energy": -6.597445964813232,
        "relative_population": 0.05809449837632549
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Nc1nc([NH2+]C2CCCC2)cc(C2CC[NH2+]CC2)n1",
        "std_free_energy": -6.088020324707031,
        "relative_population": 0.07863677435050302
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      {
        "id": "2_7",
        "charge": 2,
        "smiles": "Nc1nc(NC2CCCC2)cc(C2CC[NH2+]CC2)[nH+]1",
        "std_free_energy": -7.940107822418213,
        "relative_population": 0.5011607734949866
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      {
        "id": "2_8",
        "charge": 2,
        "smiles": "[NH3+]c1nc(NC2CCCC2)cc(C2CC[NH2+]CC2)n1",
        "std_free_energy": -7.680520057678223,
        "relative_population": 0.3865801382668672
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]