[
  {
    "molid": "mol2846",
    "smiles": "COc1ccc(-c2c(C)nc3c(-c4ccccn4)cnn3c2N)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2c(C)nc3c(-c4ccccn4)cnn3c2N)cc1",
        "std_free_energy": -7.487265110015869,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(-c2c(C)nc3c(-c4ccccn4)c[nH+]n3c2N)cc1",
        "std_free_energy": -1.2588474750518799,
        "relative_population": 0.11565159788196738
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        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2c(C)nc3c(-c4ccccn4)cnn3c2[NH3+])cc1",
        "std_free_energy": -2.1113672256469727,
        "relative_population": 0.27126656054987286
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(-c2c(C)[nH+]c3c(-c4ccccn4)cnn3c2N)cc1",
        "std_free_energy": -2.379861354827881,
        "relative_population": 0.35481484317508755
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc(-c2c(C)nc3c(-c4cccc[nH+]4)cnn3c2N)cc1",
        "std_free_energy": -2.0622591972351074,
        "relative_population": 0.2582669983930722
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Novartis"
      }
    ]
  }
]