[
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    "molid": "mol17172",
    "smiles": "COC[C@H](N)CNc1cnc(C(N)=O)c(Nc2cc(C)cc(C)n2)c1",
    "microspecies": [
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        "charge": 0,
        "smiles": "COC[C@H](N)CNc1cnc(C(N)=O)c(Nc2cc(C)cc(C)n2)c1",
        "std_free_energy": -4.43306303024292,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COC[C@H](N)CNc1c[nH+]c(C(N)=O)c(Nc2cc(C)cc(C)n2)c1",
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        "id": "1_2",
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        "smiles": "COC[C@H](N)CNc1cnc(C(N)=O)c(Nc2cc(C)cc(C)[nH+]2)c1",
        "std_free_energy": -7.5109357833862305,
        "relative_population": 0.13302467605524645
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COC[C@H](N)CNc1cnc(C(N)=O)c([NH2+]c2cc(C)cc(C)n2)c1",
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        "relative_population": 0.17218193999285153
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COC[C@H]([NH3+])CNc1cnc(C(N)=O)c(Nc2cc(C)cc(C)n2)c1",
        "std_free_energy": -8.738597869873047,
        "relative_population": 0.45404519055231596
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      {
        "id": "1_5",
        "charge": 1,
        "smiles": "COC[C@H](N)C[NH2+]c1cnc(C(N)=O)c(Nc2cc(C)cc(C)n2)c1",
        "std_free_energy": -7.823911190032959,
        "relative_population": 0.1819096348405958
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    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      }
    ]
  }
]