[
  {
    "molid": "mol2602",
    "smiles": "CN(C)CCN(Cc1ccsc1)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)CCN(Cc1ccsc1)c1ccccn1",
        "std_free_energy": -4.122326850891113,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+](C)CCN(Cc1ccsc1)c1ccccn1",
        "std_free_energy": -8.317230224609375,
        "relative_population": 0.7960280559965284
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN(C)CC[NH+](Cc1ccsc1)c1ccccn1",
        "std_free_energy": -6.258662223815918,
        "relative_population": 0.10160232621066984
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      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN(C)CCN(Cc1ccsc1)c1cccc[nH+]1",
        "std_free_energy": -6.266185760498047,
        "relative_population": 0.10236961779280179
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "C[NH+](C)CCN(Cc1ccsc1)c1cccc[nH+]1",
        "std_free_energy": -2.6426987648010254,
        "relative_population": 0.6948147006994772
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH+](C)CC[NH+](Cc1ccsc1)c1ccccn1",
        "std_free_energy": -1.809380054473877,
        "relative_population": 0.3019696398400003
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    ],
    "macro_pka_values": [
      {
        "pka_value": 8.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.93000030517578,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.9,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Jensen"
      },
      {
        "pka_value": 3.94,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.94000005722046,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]