[
  {
    "molid": "mol3686",
    "smiles": "COc1ccc(CN(CCN(C)C)c2ccccn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(CN(CCN(C)C)c2ccccn2)cc1",
        "std_free_energy": -3.78572416305542,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(C[NH+](CCN(C)C)c2ccccn2)cc1",
        "std_free_energy": -6.901424407958984,
        "relative_population": 0.15337114333434199
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        "id": "1_2",
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        "smiles": "COc1ccc(CN(CCN(C)C)c2cccc[nH+]2)cc1",
        "std_free_energy": -6.596569538116455,
        "relative_population": 0.11306986336526333
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(CN(CC[NH+](C)C)c2ccccn2)cc1",
        "std_free_energy": -8.466471672058105,
        "relative_population": 0.7335589933003946
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        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(C[NH+](CC[NH+](C)C)c2ccccn2)cc1",
        "std_free_energy": -2.7521629333496094,
        "relative_population": 0.32545908674384655
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      {
        "id": "2_2",
        "charge": 2,
        "smiles": "COc1ccc(CN(CC[NH+](C)C)c2cccc[nH+]2)cc1",
        "std_free_energy": -3.4768104553222656,
        "relative_population": 0.6717486797830032
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.85,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.92,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.92000007629395,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.85000038146973,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.945,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 4.02,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.01999998092651,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.19999980926514,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.055,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]