[
  {
    "molid": "mol19959",
    "smiles": "CN[C@@H]1CCN(c2cc(CF)nc(N)n2)C1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH2+][C@@H]1CCN(c2cc(CF)nc(N)n2)C1",
        "std_free_energy": -9.042420387268066,
        "relative_population": 0.7127904292562298
      },
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        "id": "1_4",
        "charge": 1,
        "smiles": "CN[C@@H]1CC[NH+](c2cc(CF)nc(N)n2)C1",
        "std_free_energy": -7.195074558258057,
        "relative_population": 0.11237501430480894
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        "id": "1_5",
        "charge": 1,
        "smiles": "CN[C@@H]1CCN(c2cc(CF)nc([NH3+])n2)C1",
        "std_free_energy": -6.994513034820557,
        "relative_population": 0.09195323169463994
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        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH2+][C@@H]1CCN(c2cc(CF)nc([NH3+])n2)C1",
        "std_free_energy": -6.388552665710449,
        "relative_population": 0.5600864144059042
      },
      {
        "id": "2_8",
        "charge": 2,
        "smiles": "C[NH2+][C@@H]1CCN(c2cc(CF)[nH+]c(N)n2)C1",
        "std_free_energy": -6.0205607414245605,
        "relative_population": 0.38764856116707574
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.5,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]