[
  {
    "molid": "mol24691",
    "smiles": "O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=c1c([O-])cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC1",
        "std_free_energy": -4.076900482177734,
        "relative_population": 0.13579469694085766
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        "id": "0_2",
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        "smiles": "O=c1c(O)cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1",
        "std_free_energy": -5.7572021484375,
        "relative_population": 0.72883387844829
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        "id": "0_4",
        "charge": 0,
        "smiles": "O=c1c([O-])cccn1CC[NH+]1CCN(CCn2cccc(O)c2=O)CC1",
        "std_free_energy": -4.0737690925598145,
        "relative_population": 0.13537013591660318
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      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=c1c(O)cccn1CCN1CC[NH+](CCn2cccc(O)c2=O)CC1",
        "std_free_energy": -8.04797077178955,
        "relative_population": 0.9997878241106133
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      {
        "id": "2_1",
        "charge": 2,
        "smiles": "O=c1c(O)cccn1CC[NH+]1CC[NH+](CCn2cccc(O)c2=O)CC1",
        "std_free_energy": -0.5629428625106812,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=c1c([O-])cccn1CCN1CCN(CCn2cccc([O-])c2=O)CC1",
        "std_free_energy": 9.703144073486328,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=c1c([O-])cccn1CCN1CCN(CCn2cccc(O)c2=O)CC1",
        "std_free_energy": -0.4785209000110626,
        "relative_population": 0.9914852399453993
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    ],
    "macro_pka_values": [
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 8.95,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]